Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF100 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4702,-1.345,-.825;3.2248,-1.7343,-1.2764;2.3872,-1.8214,.0341;-.5299,-1.494,.3417;-.6447,1.3107,-3.0528;-2.5665,.6622,1.7614;.406,1.2076,1.6608;1.0061,1.3369,2.4013;1.7486,1.3546,-.6377;2.0983,.4461,-.7083;.9472,1.3096,.8357;.9694,1.355,-1.2272;-.5967,1.0943,-2.1166;-1.4176,1.4674,-1.7061;-.4969,-1.4363,1.3199;-.2002,-.5225,1.4928;-2.3079,1.5845,1.6615;-1.3304,1.5529,1.6933;-.2975,-1.5859,-1.4583;-.4758,-.6654,-1.7339;.6721,-1.617,-1.3863;1.9452,-2.6037,1.514;1.8287,-3.524,1.2583;1.0301,-2.2351,1.5308;-2.8143,2.0174,-.9599;-3.475,1.3569,-1.1906;-2.6517,1.8787,.0028; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211510/Gau-36250.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211510/" 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 CONF100 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 7 9 9 9 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 10 21 22 15 19 13 17 8 11 16 18 10 11 12 13 14 20 25 16 24 18 27 20 21 23 24 26 27 0.9617 0.9858 1.833 1.9032 1.7314 0.9805 1.8172 0.9621 0.9631 0.9619 0.9919 1.8408 1.7707 0.9761 1.6779 0.977 1.8198 0.9908 1.8049 1.6763 0.9762 1.7361 0.9786 1.7193 0.9773 0.9727 0.9623 0.9867 0.9623 0.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 10 8 8 8 11 11 16 10 10 11 5 5 5 12 12 14 4 4 16 6 6 18 4 4 20 1 3 3 23 14 14 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 3 10 21 10 21 21 11 16 18 16 18 18 11 12 12 12 14 20 14 20 20 16 24 24 18 27 27 20 21 21 19 23 24 24 26 27 27 106.2289 125.7767 123.0333 113.5532 96.226 88.095 106.6278 113.7057 124.8504 101.5596 122.0195 82.0702 102.0999 104.0353 98.5678 119.1 106.0879 115.3985 117.1715 88.7623 109.5601 104.0031 97.1098 98.1574 103.531 102.1386 103.6907 102.0239 93.197 103.4656 163.5304 103.6461 94.7331 104.453 103.8946 104.5412 104.5269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 15 1 7 9 13 7 7 13 15 17 1 15 1 7 9 13 7 7 13 15 17 3 4 10 11 12 14 16 18 20 24 27 3 4 10 11 12 14 16 18 20 24 27 22 19 9 9 13 25 15 17 19 22 25 22 19 9 9 13 25 15 17 19 22 25 4 3 4 3 4 4 1 5 6 1 1 4 3 4 3 4 4 1 5 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8197 171.0969 176.9404 168.8906 176.7691 175.8287 176.7617 179.3647 170.2764 177.2883 179.6059 181.4554 182.8805 173.985 179.0142 180.7228 182.9978 170.6146 188.0476 179.1183 179.5747 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 21 21 2 2 10 10 21 21 2 3 10 8 8 16 16 18 18 8 8 11 11 18 18 8 8 11 11 16 16 10 10 10 11 11 11 5 5 12 12 14 14 5 5 12 12 20 20 16 16 24 24 4 4 16 16 6 6 18 18 4 20 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 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 9 9 9 9 9 9 22 22 22 22 22 22 21 21 21 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 25 25 19 19 19 19 22 22 22 22 25 25 25 25 21 21 11 12 11 12 11 12 23 24 23 24 23 24 19 19 19 10 12 10 12 10 12 4 24 4 24 4 24 6 27 6 27 6 27 5 14 20 5 14 20 4 21 4 21 4 21 26 27 26 27 26 27 20 21 20 21 3 23 3 23 14 26 14 26 1 1 -151.5613 108.1021 -15.3972 -115.7337 79.3013 -21.0352 -55.9708 -161.1702 158.1652 52.9658 70.0934 -35.106 -178.5386 67.4904 -45.9981 83.2571 -170.951 -35.635 70.1569 -121.0491 -15.2572 -143.6961 -44.8866 -30.1092 68.7003 91.2284 -169.9621 -99.8673 155.7526 108.0157 3.6356 11.3506 -93.0295 -94.2862 132.7609 23.1313 162.7448 29.792 -79.8376 -171.3288 93.801 67.935 -26.9352 -49.637 -144.5071 78.6374 -172.518 -144.0734 -35.2288 -46.2771 62.5675 -30.7778 73.0135 -129.5235 -25.7322 35.0841 -68.7128 -69.5912 -173.3881 -84.612 23.6778 22.4206 130.7104 -34.965 68.2094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 601.1480346284 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.95D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 63 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00028 0.00085 0.00121 0.00194 0.00314 0.00379 0.00435 0.00489 0.00573 0.00611 0.00684 0.00769 0.00915 0.00987 0.01108 0.01248 0.01342 0.01417 0.01584 0.01602 0.01900 0.02412 0.02806 0.03065 0.03332 0.03470 0.03706 0.03960 0.04048 0.04363 0.04675 0.04840 0.05020 0.05103 0.05484 0.05592 0.05765 0.05851 0.05908 0.06145 0.06333 0.06460 0.06723 0.06827 0.06884 0.07232 0.07336 0.07525 0.07754 0.08104 0.08419 0.08602 0.09734 0.10347 0.10806 0.12641 0.42335 0.44525 0.45461 0.46985 0.47823 0.48111 0.49167 0.49381 0.49799 0.50578 0.50878 0.52156 0.54890 0.54985 0.55022 0.55090 0.55213 0.58847 -2.27596386e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.82294 1.86175 3.46403 3.52547 3.36374 1.85560 3.46666 1.82345 1.82398 1.82350 1.87288 3.45973 3.32836 1.84919 3.26088 1.85190 3.43365 1.86754 3.45777 3.27888 1.85026 3.35978 1.85843 3.32554 1.84891 1.84612 1.82390 1.86510 1.82388 1.86383 1.86248 2.17124 2.21512 1.97424 1.76314 1.42384 1.85900 2.08070 2.08978 1.74531 2.03620 1.62456 1.81106 1.82542 1.76144 2.05003 1.85532 2.06340 1.98466 1.43033 2.06234 1.81766 1.71499 1.71429 1.83324 1.89790 1.86596 1.82712 1.63094 1.81860 2.89705 1.93423 1.66038 1.83640 1.91309 1.84763 1.83614 2.91352 2.99546 3.01920 3.09368 3.01967 3.08861 3.01428 3.09748 3.12556 2.97836 3.10437 3.20047 3.15731 3.16678 3.00293 3.12649 3.09032 3.19517 3.12569 3.27406 3.07539 3.19235 -2.60261 1.87030 -0.26673 -2.07700 1.43789 -0.37238 -0.95441 -2.81711 2.82742 0.96472 1.38927 -0.47343 3.04372 0.93454 -1.02118 1.53498 -2.87702 -0.63718 1.23400 -2.31424 -0.44306 -2.50840 -0.77047 -0.51837 1.21956 1.53402 -3.01124 -1.69406 2.58598 2.30275 0.29959 0.51459 -1.48856 -1.60133 2.47086 0.43823 2.83183 0.62083 -1.41180 -3.10082 1.50860 1.16388 -0.50989 -0.77945 -2.45322 1.40471 -2.91337 -2.59242 -0.62731 -0.99032 0.97479 -0.52847 1.30221 -2.25976 -0.42908 0.48297 -1.46963 -1.34924 2.98135 -1.74998 0.28080 0.22114 2.25192 -0.39353 1.45817 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00012 -0.00001 0.00001 -0.00011 0.00000 0.00000 -0.00000 -0.00002 0.00014 0.00008 -0.00000 0.00017 -0.00000 -0.00001 0.00000 0.00014 -0.00005 -0.00001 0.00001 -0.00001 -0.00014 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00004 -0.00011 0.00008 -0.00010 0.00004 0.00001 -0.00001 0.00010 0.00003 0.00005 -0.00020 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00008 0.00003 0.00006 -0.00015 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00007 0.00003 0.00001 -0.00001 0.00015 -0.00004 0.00008 0.00000 -0.00001 0.00009 0.00000 -0.00003 -0.00009 -0.00010 -0.00001 0.00003 -0.00003 -0.00003 -0.00008 -0.00012 -0.00003 -0.00003 0.00006 -0.00004 -0.00005 -0.00007 0.00005 0.00003 -0.00008 -0.00002 0.00011 0.00001 0.00000 -0.00011 -0.00011 0.00009 0.00010 -0.00001 -0.00001 0.00022 0.00019 0.00005 0.00002 0.00004 0.00001 -0.00010 0.00003 -0.00006 -0.00014 -0.00014 -0.00014 -0.00013 0.00009 0.00009 0.00002 0.00001 0.00003 0.00002 0.00005 0.00005 0.00026 0.00023 0.00006 0.00004 0.00014 0.00011 -0.00009 -0.00011 0.00003 -0.00014 -0.00016 -0.00002 0.00010 0.00012 0.00007 0.00009 0.00003 0.00005 0.00011 0.00015 0.00016 0.00020 0.00017 0.00021 -0.00009 -0.00011 -0.00006 -0.00008 -0.00000 0.00002 -0.00001 0.00001 -0.00014 -0.00011 -0.00012 -0.00009 0.00005 0.00008 0.00000 0.00001 0.00003 -0.00004 -0.00005 -0.00001 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00009 -0.00000 0.00017 -0.00001 0.00012 -0.00000 0.00004 0.00006 -0.00001 0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00011 0.00011 -0.00003 -0.00008 0.00012 -0.00004 0.00024 -0.00013 -0.00002 -0.00003 0.00003 -0.00007 0.00000 0.00001 0.00003 -0.00002 0.00005 0.00001 0.00005 -0.00012 -0.00000 -0.00005 -0.00011 -0.00002 0.00000 0.00008 0.00015 -0.00001 -0.00002 0.00007 -0.00003 0.00004 -0.00001 -0.00001 0.00008 0.00000 0.00005 -0.00001 -0.00010 0.00005 0.00003 -0.00002 0.00009 -0.00004 -0.00008 -0.00001 -0.00004 0.00002 0.00004 0.00015 0.00007 -0.00003 -0.00006 0.00005 0.00003 0.00008 0.00001 0.00003 0.00004 0.00008 -0.00005 -0.00002 -0.00012 -0.00009 -0.00008 -0.00009 0.00013 0.00012 0.00002 0.00001 0.00018 0.00016 0.00017 0.00022 0.00022 -0.00005 -0.00005 -0.00009 -0.00009 -0.00005 -0.00011 0.00001 -0.00005 -0.00002 -0.00008 -0.00017 -0.00020 0.00009 0.00006 0.00010 0.00007 -0.00006 -0.00006 0.00004 0.00001 0.00000 0.00011 0.00004 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00005 0.00004 0.00008 0.00005 0.00008 -0.00008 -0.00010 0.00004 0.00003 0.00000 0.00002 0.00003 0.00005 -0.00013 -0.00010 -0.00011 -0.00008 -0.00019 -0.00004 -0.00000 0.00001 0.00001 -0.00015 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00019 -0.00001 -0.00000 0.00034 -0.00001 0.00011 -0.00000 0.00019 0.00002 -0.00001 0.00008 0.00001 -0.00012 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00007 0.00001 0.00005 -0.00018 0.00015 -0.00003 0.00023 -0.00003 0.00001 0.00002 -0.00017 -0.00002 0.00000 0.00001 0.00005 -0.00003 0.00013 0.00004 0.00011 -0.00027 0.00001 -0.00004 -0.00013 -0.00003 0.00002 0.00015 0.00018 -0.00001 -0.00004 0.00022 -0.00007 0.00012 -0.00001 -0.00002 0.00017 0.00000 0.00002 -0.00010 -0.00021 0.00004 0.00006 -0.00004 0.00006 -0.00012 -0.00020 -0.00004 -0.00007 0.00009 0.00001 0.00010 0.00000 0.00002 -0.00003 -0.00004 0.00001 0.00019 0.00001 0.00003 -0.00007 -0.00003 0.00004 0.00008 -0.00013 -0.00010 0.00014 0.00010 0.00018 0.00014 0.00006 0.00002 0.00007 0.00020 0.00011 0.00008 0.00008 -0.00019 -0.00018 -0.00000 -0.00000 -0.00004 -0.00010 0.00004 -0.00002 0.00003 -0.00003 0.00008 0.00003 0.00015 0.00010 0.00024 0.00018 -0.00015 -0.00017 0.00008 -0.00014 -0.00016 0.00008 0.00014 0.00017 0.00005 0.00008 -0.00001 0.00002 0.00012 0.00020 0.00020 0.00028 0.00022 0.00030 -0.00018 -0.00021 -0.00002 -0.00005 0.00000 0.00004 0.00002 0.00005 -0.00027 -0.00021 -0.00023 -0.00017 -0.00014 0.00003 1.82294 1.86176 3.46405 3.52531 3.36368 1.85560 3.46665 1.82345 1.82399 1.82350 1.87284 3.45991 3.32835 1.84919 3.26122 1.85189 3.43376 1.86754 3.45795 3.27889 1.85025 3.35985 1.85844 3.32541 1.84891 1.84613 1.82390 1.86509 1.82388 1.86384 1.86251 2.17117 2.21512 1.97428 1.76296 1.42399 1.85897 2.08093 2.08974 1.74532 2.03622 1.62439 1.81104 1.82543 1.76145 2.05007 1.85530 2.06353 1.98470 1.43043 2.06207 1.81768 1.71495 1.71416 1.83321 1.89792 1.86611 1.82730 1.63094 1.81856 2.89727 1.93416 1.66050 1.83639 1.91307 1.84779 1.83614 2.91354 2.99536 3.01899 3.09372 3.01973 3.08857 3.01434 3.09736 3.12536 2.97832 3.10430 3.20055 3.15732 3.16689 3.00293 3.12650 3.09029 3.19514 3.12570 3.27425 3.07540 3.19238 -2.60268 1.87027 -0.26669 -2.07693 1.43776 -0.37248 -0.95427 -2.81701 2.82759 0.96485 1.38933 -0.47341 3.04379 0.93474 -1.02107 1.53506 -2.87694 -0.63737 1.23382 -2.31424 -0.44306 -2.50843 -0.77057 -0.51833 1.21953 1.53405 -3.01127 -1.69397 2.58600 2.30290 0.29969 0.51483 -1.48838 -1.60148 2.47069 0.43830 2.83169 0.62067 -1.41172 -3.10068 1.50877 1.16393 -0.50981 -0.77946 -2.45320 1.40483 -2.91317 -2.59222 -0.62704 -0.99010 0.97508 -0.52865 1.30200 -2.25978 -0.42913 0.48298 -1.46958 -1.34922 2.98140 -1.75025 0.28059 0.22091 2.25175 -0.39367 1.45821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001122 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.135528e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 7 9 9 9 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 10 21 22 15 19 13 17 8 11 16 18 10 11 12 13 14 20 25 16 24 18 27 20 21 23 24 26 27 0.9647 0.9852 1.8331 1.8656 1.78 0.9819 1.8345 0.9649 0.9652 0.965 0.9911 1.8308 1.7613 0.9786 1.7256 0.98 1.817 0.9883 1.8298 1.7351 0.9791 1.7779 0.9834 1.7598 0.9784 0.9769 0.9652 0.987 0.9652 0.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 10 8 8 8 11 11 16 10 10 11 5 5 5 12 12 14 4 4 16 6 6 18 4 4 20 1 3 3 23 14 14 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 3 10 21 10 21 21 11 16 18 16 18 18 11 12 12 12 14 20 14 20 20 16 24 24 18 27 27 20 21 21 19 23 24 24 26 27 27 106.7122 124.4028 126.9169 113.1155 101.0205 81.5798 106.5129 119.2153 119.7354 99.999 116.6654 93.0807 103.7663 104.5891 100.923 117.4579 106.3023 118.2239 113.7124 81.9516 118.1633 104.1444 98.2617 98.2217 105.0371 108.7419 106.9116 104.6864 93.4461 104.1979 165.9888 110.823 95.1329 105.2178 109.6117 105.8613 105.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 15 1 7 9 13 7 7 13 15 17 1 15 1 7 9 13 7 7 13 15 3 4 10 11 12 14 16 18 20 24 27 3 4 10 11 12 14 16 18 20 24 22 19 9 9 13 25 15 17 19 22 25 22 19 9 9 13 25 15 17 19 22 4 3 4 3 4 4 1 5 6 1 1 4 3 4 3 4 4 1 5 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.9325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6274 172.9872 177.2547 173.0143 176.9644 172.7058 177.4727 179.0813 170.6475 177.8674 183.3733 180.9004 181.4434 172.055 179.1345 177.0623 183.0699 179.0887 187.5899 176.2066 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 21 21 2 2 10 10 21 21 2 3 10 8 8 16 16 18 18 8 8 11 11 18 18 8 8 11 11 16 16 10 10 10 11 11 11 5 5 12 12 14 14 5 5 12 12 20 20 16 16 24 24 4 4 16 16 6 6 18 18 4 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 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 9 9 9 9 9 9 22 22 22 22 22 22 21 21 21 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 25 25 19 19 19 19 22 22 22 22 25 25 25 25 21 11 12 11 12 11 12 23 24 23 24 23 24 19 19 19 10 12 10 12 10 12 4 24 4 24 4 24 6 27 6 27 6 27 5 14 20 5 14 20 4 21 4 21 4 21 26 27 26 27 26 27 20 21 20 21 3 23 3 23 14 26 14 26 1 -149.1186 107.1603 -15.2823 -119.0035 82.3852 -21.3359 -54.6836 -161.4084 161.999 55.2741 79.5995 -27.1253 174.3924 53.5454 -58.5093 87.9481 -164.8412 -36.5077 70.703 -132.596 -25.3853 -143.7205 -44.1447 -29.7004 69.8754 87.8931 -172.5312 -97.0623 148.1655 131.9377 17.1654 29.484 -85.2882 -91.7494 141.5697 25.1085 162.2517 35.5707 -80.8904 -177.6638 86.4364 66.6854 -29.2145 -44.6591 -140.559 80.4839 -166.9236 -148.535 -35.9425 -56.7412 55.8513 -30.2791 74.6111 -129.4749 -24.5846 27.6722 -84.2035 -77.3055 170.8187 -100.2664 16.0889 12.6705 129.0257 -22.5476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255223086 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:2.4702,-1.345,-.825;3.2248,-1.7343,-1.2764;2.3872,-1.8214,.0341;-.5299,-1.494,.3417;-.6447,1.3107,-3.0528;-2.5666,.6622,1.7614;.406,1.2076,1.6608;1.0061,1.3369,2.4013;1.7486,1.3546,-.6377;2.0983,.4461,-.7082;.9472,1.3096,.8357;.9694,1.355,-1.2272;-.5967,1.0943,-2.1166;-1.4176,1.4674,-1.7061;-.4968,-1.4363,1.32;-.2002,-.5225,1.4928;-2.3079,1.5845,1.6615;-1.3304,1.5529,1.6933;-.2975,-1.5859,-1.4583;-.4758,-.6654,-1.7339;.6721,-1.617,-1.3863;1.9452,-2.6037,1.514;1.8287,-3.524,1.2583;1.0301,-2.235,1.5308;-2.8143,2.0174,-.9599;-3.475,1.3569,-1.1906;-2.6517,1.8787,.0028; 0.000000 0.961672 0.000000 0.985838 1.557755 0.000000 3.222390 4.095608 2.951521 0.000000 4.660266 5.234547 5.341471 4.404750 0.000000 6.007205 6.964986 5.804433 3.288242 5.223979 0.000000 4.117690 5.022657 3.968093 3.148721 4.830370 3.023858 0.000000 4.443513 5.280149 4.181573 3.822985 5.698522 3.691711 0.961882 0.000000 2.800620 3.482554 3.308463 3.776909 3.400329 4.985489 2.665924 3.128452 0.000000 1.832973 2.519062 2.403296 3.431265 3.710587 5.282643 3.009314 3.414042 0.976058 0.000000 3.481986 4.348988 3.538244 3.207157 4.201755 3.690818 0.991950 1.566920 1.677888 2.110588 0.000000 3.115101 3.825264 3.700044 3.581357 2.437239 4.681302 2.946132 3.628752 0.977012 1.539411 2.063568 0.000000 4.126013 4.828114 4.693660 3.570283 0.962087 4.370978 3.909820 4.799905 2.784760 3.109093 3.338557 1.819777 0.000000 4.878603 5.655755 5.321773 3.708298 1.560608 3.740551 3.837843 4.770985 3.343459 3.794777 3.475343 2.437181 0.990759 0.000000 3.662278 4.547603 3.181126 0.980518 5.166097 2.980303 2.814495 3.334473 4.082072 3.793620 3.139980 4.053298 4.268925 4.293763 0.000000 3.630351 4.568106 3.241857 1.541957 4.921408 2.659930 1.840845 2.395347 3.443827 3.326492 2.259314 3.505877 3.974758 3.959122 0.976208 0.000000 6.131430 7.089176 6.024337 3.792129 5.006528 0.963074 2.739989 3.404644 4.668411 5.130900 3.369427 4.374704 4.176374 3.485224 3.538621 2.985008 0.000000 5.402202 6.354094 5.287654 3.428016 4.801501 1.525174 1.770690 2.450937 3.866893 4.329929 2.445784 3.722598 3.906909 3.401620 3.125625 2.371641 0.978586 0.000000 2.849372 3.530111 3.080631 1.817247 3.324660 4.535297 4.245845 5.013842 3.675080 3.229739 3.898161 3.210517 2.776091 3.261772 2.789396 3.138357 4.881224 4.566387 0.000000 3.157011 3.878982 3.557958 2.235496 2.381804 4.283735 3.976116 4.827536 3.198411 2.985519 3.539554 2.535245 1.804929 2.331689 3.149693 3.241573 4.466208 4.170968 0.977299 0.000000 1.903212 2.557827 2.236304 2.108477 3.616969 5.058739 4.163355 4.814839 3.247999 2.598091 3.684811 2.991058 3.081290 3.739343 2.953402 3.201216 5.330898 4.852002 0.972693 1.531001 0.000000 2.707577 3.190599 1.731356 2.954988 6.548718 5.575214 4.112936 4.146930 4.509609 3.776628 4.095083 4.913004 5.772153 6.184791 2.713675 2.989081 5.970896 5.295158 3.860060 4.490785 3.317557 0.000000 3.082199 3.402551 2.170192 3.244127 6.933827 6.090639 4.957227 5.060771 5.234723 4.438667 4.931475 5.542662 6.213031 6.651397 3.125803 3.630542 6.585691 5.995359 3.956875 4.736650 3.459553 0.962292 0.000000 2.901000 3.598336 2.062281 2.096899 6.032154 4.624219 3.501152 3.676535 4.254904 3.652776 3.613088 4.527565 5.199508 5.493409 1.736137 2.109058 5.074317 4.466212 3.334476 3.923010 3.003277 0.986659 1.540598 0.000000 6.264904 7.116581 6.540612 4.386574 3.096260 3.050053 4.230118 5.133814 4.621968 5.163877 4.227731 3.850543 2.666039 1.676317 4.742975 4.393140 2.704633 3.075243 4.423410 3.642095 5.054208 7.080034 7.562065 6.250294 0.000000 6.540530 7.379019 6.779877 4.375944 3.388253 3.165742 4.818187 5.743048 5.252718 5.667762 4.864544 4.444555 3.034956 2.123857 4.793124 4.632152 3.090002 3.599292 4.339170 3.657841 5.106875 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0.9677349 0.5137454 0.4343855 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= 2.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.05773194e+00 -1.04289782e+00 -6.28479636e-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 -0.002035921 0.002154260 -0.000833936 0.002464522 -0.000826448 -0.001659608 0.000393841 -0.000801648 0.000925416 -0.000360804 -0.000357865 -0.001779201 0.000202300 0.000613993 -0.002859664 -0.001702070 -0.002815573 0.001028489 -0.002443078 -0.000462170 0.000122326 0.001585433 0.000678703 0.002334505 0.001602890 0.002015022 -0.000212688 0.001081455 -0.002657359 -0.000412131 0.000673600 0.000042345 0.000052062 -0.002511562 -0.000189212 -0.001694540 0.002019969 -0.000848827 0.001343601 -0.000445056 0.000461825 -0.000198268 -0.001484130 -0.001619966 0.001552885 0.000175974 0.002993369 0.000766201 -0.001324580 0.002157382 0.000540016 0.003200437 -0.000096880 0.000271428 -0.002048948 -0.002413898 0.000376480 -0.000644926 0.002703300 -0.001178209 0.003659189 0.000037190 0.000415621 0.001974214 0.001081274 0.001516592 0.000260349 -0.003546825 -0.000085445 -0.001587850 0.000690641 0.000199928 -0.000024232 0.002545847 -0.001016975 -0.002879917 -0.001640837 -0.001283758 0.000198902 0.000102357 0.001768873 0.003659189 0.001587180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326552593435 -688.326552712828 -0.000000119393 -688.326552713100 -0.000000000272 -688.326552714293 -0.000000001193 -688.326552714310 -0.000000000017 -688.326552714 5 6.859607714344e+02 -2.809439510902e+03 8.442920154672e+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) PT20330.900S Sat Oct 1 15:40:22 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 -0.775127 0.349679 0.419502 0.384940 0.342053 0.308062 -0.785065 0.339382 -0.727418 0.387088 0.418089 0.373771 -0.801651 0.450942 -0.772712 0.389135 -0.707059 0.402135 -0.742146 0.401985 0.350611 -0.742955 0.314460 0.417401 -0.757134 0.312731 0.449300 -0.00000 -19.12891 -19.12836 -19.12779 -19.12390 -19.12389 -19.12308 -19.11436 -19.11257 -19.11186 -1.02749 -1.02174 -1.01907 -1.01326 -1.00934 -1.00316 -1.00070 -0.99480 -0.98961 -0.54434 -0.54014 -0.53660 -0.53301 -0.53012 -0.52962 -0.52539 -0.52250 -0.51699 -0.44623 -0.43193 -0.41844 -0.40367 -0.40279 -0.39063 -0.38748 -0.38112 -0.36625 -0.33091 -0.32912 -0.32749 -0.32573 -0.32280 -0.32044 -0.31843 -0.31520 -0.31190 0.00447 0.03204 0.04446 0.06056 0.06990 0.07488 0.09196 0.10371 0.10576 0.11524 0.11737 0.13312 0.13634 0.14160 0.14899 0.15687 0.15976 0.16585 0.16724 0.17821 0.18020 0.18358 0.19485 0.20420 0.20869 0.21904 0.22054 0.22362 0.23192 0.23452 0.23623 0.25149 0.25245 0.25853 0.26124 0.27394 0.27528 0.27892 0.28405 0.29057 0.29298 0.29984 0.30254 0.31500 0.32062 0.34489 0.36844 0.38522 0.39758 0.43199 0.43840 0.45288 0.47572 0.49527 0.50832 0.52077 0.52569 0.53546 0.53929 0.55412 0.56167 0.57507 0.58046 0.58807 0.61141 0.61699 0.62449 0.63296 0.64854 0.66039 0.67273 0.69110 0.92541 0.93459 0.94592 0.96807 0.97894 0.98305 0.99352 1.00928 1.01518 1.02318 1.03105 1.04075 1.05057 1.05242 1.06650 1.06810 1.07204 1.07689 1.08189 1.08755 1.09651 1.10810 1.11074 1.11769 1.13040 1.13537 1.15896 1.22953 1.24296 1.24975 1.25581 1.26442 1.28971 1.29517 1.30971 1.32209 1.32713 1.33049 1.34723 1.34888 1.35750 1.37815 1.39596 1.40007 1.40997 1.42614 1.44878 1.45731 1.46566 1.48683 1.50844 1.52240 1.55640 1.56562 1.58813 1.59876 1.60334 1.60932 1.62494 1.64125 1.66181 1.67066 1.70015 1.71868 1.72908 1.74712 1.75209 1.75890 1.78809 1.81766 1.81850 1.84630 2.02249 2.02801 2.03503 2.04225 2.05821 2.06177 2.16131 2.23196 2.26273 2.29322 2.30199 2.33683 2.35070 2.35919 2.37233 2.39388 2.43237 2.46145 2.52018 2.55980 2.57903 2.58719 2.59231 2.61129 2.67925 2.68859 2.71038 2.72140 2.74234 2.74410 2.75338 2.77206 2.79136 2.80955 2.82965 2.86571 3.06637 3.08121 3.08541 3.09340 3.09886 3.10286 3.11513 3.12154 3.12669 3.13780 3.14215 3.14968 3.15306 3.15782 3.16162 3.16922 3.18330 3.21545 3.30018 3.30540 3.30839 3.31738 3.32368 3.32645 3.33474 3.36101 3.37553 3.68589 3.68749 3.70429 3.70881 3.71499 3.72615 3.73692 3.76048 3.77331 3.89225 3.91112 3.91688 3.92050 3.92296 3.92733 3.93504 3.94890 3.96149 4.98476 4.99331 5.00929 5.01070 5.01682 5.02163 5.04742 5.06858 5.07768 5.35471 5.38289 5.40668 5.41636 5.43608 5.44998 5.45473 5.48996 5.51120 5.64999 5.65121 5.66556 5.67033 5.67480 5.67690 5.68101 5.75524 5.79518 49.87090 49.87972 49.88935 49.91072 49.91785 49.92740 49.93251 49.94245 49.97837 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 -0.764816 0.353590 0.409742 0.380257 0.339507 0.312042 -0.761685 0.335555 -0.748384 0.389772 0.412578 0.385510 -0.793217 0.446811 -0.764614 0.383956 -0.736488 0.423305 -0.748818 0.398732 0.357770 -0.741612 0.321144 0.406706 -0.753239 0.317580 0.438318 -0.00000 -7.28730851e-01 -7.31678377e-01 -3.11490719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8522 -1.8597 -0.7917 2.7416 -51.4269 -52.6235 -69.2141 1.8323 -11.6374 0.0243 6.3279 5.1314 -11.4593 1.8323 -11.6374 0.0243 -105.8910 -30.7554 3.1547 12.6620 -42.6247 -60.4403 14.0959 21.8896 13.8098 6.7744 -1723.6654 -706.3866 -519.1023 50.2037 -90.8764 -21.0381 -5.7181 -39.0763 33.6210 -430.6796 -305.8572 -223.4203 -80.5802 -52.2044 -11.1105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3265527 4.902E-9 5.529E-6 7.5221928,-11.0700795,3.5478866,-5.8859957,-0.5927529,-0.7051451 C01 [X(H18O9)] 0.4480832 -0.6932497 -0.6943016 0.000002644 0.000004496 -0.000005678 0.000001030 0.000001282 -0.000001943 -0.000002011 -0.000002419 0.000005813 0.000007904 -0.000005672 0.000017057 -0.000003827 0.000001102 -0.000000998 0.000000585 -0.000001449 0.000002193 -0.000011875 -0.000003471 0.000005256 0.000002309 0.000010919 -0.000000844 0.000001550 0.000005861 -0.000014828 -0.000000649 0.000003552 0.000007184 -0.000000567 -0.000006126 0.000000680 0.000003455 -0.000000292 0.000002014 0.000001714 -0.000001637 -0.000006456 -0.000004750 -0.000011022 -0.000002986 -0.000014797 0.000000971 -0.000005277 0.000009308 0.000000736 -0.000003912 -0.000007256 0.000000698 -0.000002032 0.000012091 -0.000005071 0.000003716 -0.000002447 -0.000002867 -0.000004947 -0.000000824 0.000001677 -0.000003907 0.000001116 0.000004595 0.000010218 0.000003993 0.000008588 -0.000001779 0.000004105 0.000001037 -0.000000048 0.000007208 0.000002568 0.000000437 -0.000000106 -0.000002525 0.000004474 -0.000002908 -0.000006073 -0.000000851 -0.000006994 0.000000540 -0.000002559 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5656,-1.3747,-.8808;3.3636,-1.6464,-1.3497;2.5584,-1.8649,-.0262;-.4269,-1.6582,.2973;-.669,1.2913,-3.1253;-2.8441,1.1657,2.0059;.2788,1.0134,1.7495;.8536,1.2458,2.4889;1.5861,1.242,-.6142;1.9996,.3613,-.7195;.8112,1.1504,.9249;.811,1.224,-1.2137;-.7024,1.0232,-2.199;-1.4927,1.4703,-1.8091;-.42,-1.6609,1.2792;-.2196,-.7332,1.5196;-2.3173,1.8979,1.6623;-1.3849,1.5911,1.7213;-.1714,-1.6437,-1.5193;-.4221,-.7399,-1.7978;.8018,-1.6092,-1.4414;2.157,-2.5987,1.545;2.1621,-3.562,1.4851;1.2041,-2.3427,1.5212;-2.8283,2.2402,-1.0127;-3.6436,1.7648,-1.2147;-2.6816,2.1033,-.047; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF100 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:2.5656,-1.3747,-.8808;3.3636,-1.6464,-1.3497;2.5584,-1.8649,-.0262;-.4269,-1.6582,.2973;-.669,1.2913,-3.1253;-2.8441,1.1657,2.0059;.2788,1.0134,1.7495;.8536,1.2458,2.4889;1.5861,1.242,-.6142;1.9996,.3613,-.7195;.8112,1.1504,.9249;.811,1.224,-1.2137;-.7024,1.0232,-2.199;-1.4927,1.4703,-1.8091;-.42,-1.6609,1.2792;-.2196,-.7332,1.5196;-2.3173,1.8979,1.6623;-1.3849,1.5911,1.7213;-.1714,-1.6437,-1.5193;-.4221,-.7399,-1.7978;.8018,-1.6092,-1.4414;2.157,-2.5987,1.545;2.1621,-3.562,1.4851;1.2041,-2.3427,1.5212;-2.8283,2.2402,-1.0127;-3.6436,1.7648,-1.2147;-2.6816,2.1033,-.047; Optimization 9Agua-solo CONF100 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/CONF100/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 7 9 9 9 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 10 21 22 15 19 13 17 8 11 16 18 10 11 12 13 14 20 25 16 24 18 27 20 21 23 24 26 27 0.9647 0.9852 1.8331 1.8656 1.78 0.9819 1.8345 0.9649 0.9652 0.965 0.9911 1.8308 1.7613 0.9786 1.7256 0.98 1.817 0.9883 1.8298 1.7351 0.9791 1.7779 0.9834 1.7598 0.9784 0.9769 0.9652 0.987 0.9652 0.9863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 10 8 8 8 11 11 16 10 10 11 5 5 5 12 12 14 4 4 16 6 6 18 4 4 20 1 3 3 23 14 14 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 3 10 21 10 21 21 11 16 18 16 18 18 11 12 12 12 14 20 14 20 20 16 24 24 18 27 27 20 21 21 19 23 24 24 26 27 27 106.7122 124.4028 126.9169 113.1155 101.0205 81.5798 106.5129 119.2153 119.7354 99.999 116.6654 93.0807 103.7663 104.5891 100.923 117.4579 106.3023 118.2239 113.7124 81.9516 118.1633 104.1444 98.2617 98.2217 105.0371 108.7419 106.9116 104.6864 93.4461 104.1979 165.9888 110.823 95.1329 105.2178 109.6117 105.8613 105.2028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 15 1 7 9 13 7 7 13 15 17 1 15 1 7 9 13 7 7 13 15 17 3 4 10 11 12 14 16 18 20 24 27 3 4 10 11 12 14 16 18 20 24 27 22 19 9 9 13 25 15 17 19 22 25 22 19 9 9 13 25 15 17 19 22 25 4 3 4 3 4 4 1 5 6 1 1 4 3 4 3 4 4 1 5 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.9325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6274 172.9872 177.2547 173.0143 176.9644 172.7058 177.4727 179.0813 170.6475 177.8674 183.3733 180.9004 181.4434 172.055 179.1345 177.0623 183.0699 179.0887 187.5899 176.2066 182.908 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 21 21 2 2 10 10 21 21 2 3 10 8 8 16 16 18 18 8 8 11 11 18 18 8 8 11 11 16 16 10 10 10 11 11 11 5 5 12 12 14 14 5 5 12 12 20 20 16 16 24 24 4 4 16 16 6 6 18 18 4 20 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 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 19 19 9 9 9 9 9 9 22 22 22 22 22 22 21 21 21 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 19 19 19 19 19 19 25 25 25 25 25 25 19 19 19 19 22 22 22 22 25 25 25 25 21 21 11 12 11 12 11 12 23 24 23 24 23 24 19 19 19 10 12 10 12 10 12 4 24 4 24 4 24 6 27 6 27 6 27 5 14 20 5 14 20 4 21 4 21 4 21 26 27 26 27 26 27 20 21 20 21 3 23 3 23 14 26 14 26 1 1 -149.1186 107.1603 -15.2823 -119.0035 82.3852 -21.3359 -54.6836 -161.4084 161.999 55.2741 79.5995 -27.1253 174.3924 53.5454 -58.5093 87.9481 -164.8412 -36.5077 70.703 -132.596 -25.3853 -143.7205 -44.1447 -29.7004 69.8754 87.8931 -172.5312 -97.0623 148.1655 131.9377 17.1654 29.484 -85.2882 -91.7494 141.5697 25.1085 162.2517 35.5707 -80.8904 -177.6638 86.4364 66.6854 -29.2145 -44.6591 -140.559 80.4839 -166.9236 -148.535 -35.9425 -56.7412 55.8513 -30.2791 74.6111 -129.4749 -24.5846 27.6722 -84.2035 -77.3055 170.8187 -100.2664 16.0889 12.6705 129.0257 -22.5476 83.5471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00023 0.00058 0.00061 0.00084 0.00101 0.00114 0.00173 0.00212 0.00258 0.00266 0.00308 0.00336 0.00436 0.00453 0.00501 0.00569 0.00667 0.00725 0.00731 0.00772 0.00823 0.00840 0.00889 0.00894 0.01000 0.01037 0.01050 0.01076 0.01146 0.01176 0.01208 0.01238 0.01299 0.01316 0.01377 0.01416 0.01494 0.01508 0.01551 0.01590 0.01622 0.01694 0.01754 0.01826 0.01936 0.01979 0.02128 0.03873 0.04402 0.04559 0.04886 0.05014 0.05390 0.05531 0.05674 0.06763 0.37982 0.38622 0.39600 0.42533 0.43025 0.43846 0.44547 0.44709 0.44965 0.46004 0.46021 0.47695 0.52634 0.52647 0.52673 0.52733 0.52757 0.52897 Angle between quadratic step and forces= 71.12 degrees. 1 2 3 0.00149140 0.00000191 0.00000000 0.00000150 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.82294 1.86175 3.46403 3.52547 3.36374 1.85560 3.46666 1.82345 1.82398 1.82350 1.87288 3.45973 3.32836 1.84919 3.26088 1.85190 3.43365 1.86754 3.45777 3.27888 1.85026 3.35978 1.85843 3.32554 1.84891 1.84612 1.82390 1.86510 1.82388 1.86383 1.86248 2.17124 2.21512 1.97424 1.76314 1.42384 1.85900 2.08070 2.08978 1.74531 2.03620 1.62456 1.81106 1.82542 1.76144 2.05003 1.85532 2.06340 1.98466 1.43033 2.06234 1.81766 1.71499 1.71429 1.83324 1.89790 1.86596 1.82712 1.63094 1.81860 2.89705 1.93423 1.66038 1.83640 1.91309 1.84763 1.83614 2.91352 2.99546 3.01920 3.09368 3.01967 3.08861 3.01428 3.09748 3.12556 2.97836 3.10437 3.20047 3.15731 3.16678 3.00293 3.12649 3.09032 3.19517 3.12569 3.27406 3.07539 3.19235 -2.60261 1.87030 -0.26673 -2.07700 1.43789 -0.37238 -0.95441 -2.81711 2.82742 0.96472 1.38927 -0.47343 3.04372 0.93454 -1.02118 1.53498 -2.87702 -0.63718 1.23400 -2.31424 -0.44306 -2.50840 -0.77047 -0.51837 1.21956 1.53402 -3.01124 -1.69406 2.58598 2.30275 0.29959 0.51459 -1.48856 -1.60133 2.47086 0.43823 2.83183 0.62083 -1.41180 -3.10082 1.50860 1.16388 -0.50989 -0.77945 -2.45322 1.40471 -2.91337 -2.59242 -0.62731 -0.99032 0.97479 -0.52847 1.30221 -2.25976 -0.42908 0.48297 -1.46963 -1.34924 2.98135 -1.74998 0.28080 0.22114 2.25192 -0.39353 1.45817 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00043 -0.00042 -0.00005 0.00067 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00041 -0.00001 0.00042 -0.00003 0.00038 -0.00001 -0.00013 0.00003 -0.00001 0.00060 0.00007 -0.00006 0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00053 -0.00092 0.00058 -0.00041 0.00003 -0.00008 0.00212 -0.00156 0.00040 -0.00073 0.00046 -0.00063 0.00000 0.00015 0.00043 -0.00000 0.00098 0.00046 0.00013 -0.00194 -0.00005 -0.00041 -0.00051 0.00002 0.00068 0.00042 0.00085 -0.00038 -0.00006 0.00084 -0.00030 0.00024 -0.00001 -0.00008 0.00049 0.00004 0.00011 -0.00008 -0.00018 -0.00004 0.00010 0.00012 0.00037 0.00010 -0.00049 -0.00013 0.00001 -0.00004 0.00021 0.00023 0.00041 0.00008 -0.00011 0.00054 0.00012 0.00027 -0.00000 0.00038 -0.00134 -0.00130 0.00027 0.00032 -0.00028 -0.00024 0.00138 0.00132 -0.00013 -0.00019 -0.00007 -0.00013 -0.00047 0.00052 -0.00011 0.00232 0.00225 -0.00029 -0.00035 -0.00096 -0.00102 -0.00049 -0.00096 0.00066 0.00019 0.00003 -0.00045 0.00117 0.00015 0.00404 0.00301 0.00344 0.00242 -0.00126 -0.00206 -0.00001 -0.00066 -0.00145 0.00060 0.00065 0.00097 0.00008 0.00040 -0.00042 -0.00010 0.00199 0.00225 0.00284 0.00310 0.00245 0.00271 -0.00094 -0.00106 -0.00029 -0.00041 0.00042 0.00068 0.00061 0.00087 -0.00427 -0.00405 -0.00365 -0.00343 -0.00037 0.00040 0.00000 0.00004 0.00004 -0.00043 -0.00042 -0.00005 0.00067 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00041 -0.00001 0.00042 -0.00003 0.00038 -0.00001 -0.00013 0.00003 -0.00001 0.00060 0.00007 -0.00006 0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00053 -0.00092 0.00057 -0.00041 0.00003 -0.00008 0.00212 -0.00156 0.00040 -0.00074 0.00046 -0.00063 0.00000 0.00015 0.00043 -0.00000 0.00098 0.00046 0.00013 -0.00194 -0.00005 -0.00041 -0.00051 0.00002 0.00068 0.00041 0.00085 -0.00038 -0.00006 0.00084 -0.00030 0.00024 -0.00001 -0.00007 0.00049 0.00004 0.00011 -0.00008 -0.00018 -0.00004 0.00010 0.00012 0.00037 0.00010 -0.00049 -0.00013 0.00001 -0.00004 0.00021 0.00023 0.00041 0.00008 -0.00011 0.00054 0.00012 0.00027 -0.00000 0.00038 -0.00134 -0.00130 0.00027 0.00032 -0.00028 -0.00024 0.00138 0.00132 -0.00013 -0.00019 -0.00007 -0.00013 -0.00047 0.00052 -0.00011 0.00232 0.00225 -0.00029 -0.00035 -0.00095 -0.00102 -0.00049 -0.00096 0.00067 0.00019 0.00003 -0.00045 0.00117 0.00015 0.00404 0.00301 0.00344 0.00242 -0.00126 -0.00206 -0.00001 -0.00066 -0.00145 0.00060 0.00065 0.00097 0.00008 0.00040 -0.00042 -0.00010 0.00199 0.00225 0.00284 0.00310 0.00245 0.00271 -0.00094 -0.00106 -0.00029 -0.00041 0.00042 0.00068 0.00061 0.00087 -0.00427 -0.00405 -0.00365 -0.00343 -0.00037 0.00040 1.82294 1.86179 3.46408 3.52504 3.36332 1.85555 3.46733 1.82345 1.82398 1.82351 1.87286 3.45971 3.32795 1.84918 3.26131 1.85187 3.43403 1.86754 3.45763 3.27891 1.85025 3.36038 1.85849 3.32547 1.84893 1.84615 1.82391 1.86506 1.82388 1.86383 1.86251 2.17176 2.21420 1.97481 1.76273 1.42387 1.85892 2.08282 2.08822 1.74571 2.03546 1.62502 1.81044 1.82543 1.76159 2.05045 1.85532 2.06438 1.98511 1.43046 2.06040 1.81761 1.71458 1.71378 1.83327 1.89858 1.86637 1.82797 1.63056 1.81853 2.89790 1.93393 1.66062 1.83638 1.91301 1.84812 1.83617 2.91364 2.99539 3.01902 3.09364 3.01977 3.08873 3.01466 3.09758 3.12507 2.97823 3.10438 3.20042 3.15752 3.16702 3.00333 3.12657 3.09021 3.19572 3.12580 3.27433 3.07538 3.19273 -2.60395 1.86900 -0.26645 -2.07668 1.43761 -0.37262 -0.95303 -2.81579 2.82729 0.96453 1.38920 -0.47356 3.04326 0.93506 -1.02129 1.53730 -2.87477 -0.63747 1.23365 -2.31519 -0.44408 -2.50888 -0.77143 -0.51770 1.21975 1.53405 -3.01168 -1.69289 2.58612 2.30678 0.30261 0.51803 -1.48614 -1.60259 2.46880 0.43822 2.83117 0.61937 -1.41121 -3.10017 1.50957 1.16395 -0.50949 -0.77987 -2.45332 1.40670 -2.91111 -2.58959 -0.62422 -0.98787 0.97750 -0.52941 1.30115 -2.26005 -0.42949 0.48339 -1.46895 -1.34863 2.98222 -1.75425 0.27676 0.21749 2.24850 -0.39390 1.45857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.010212 0.001491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.202603e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 590.8739936090 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) -0.0244256916 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964659 0.000000 0.985196 1.564534 0.000000 3.228573 4.132955 3.009923 0.000000 4.754801 5.295769 5.475564 4.524625 0.000000 6.637156 7.596346 6.519280 4.091022 5.574612 0.000000 4.225095 5.118261 4.078551 3.121625 4.973899 3.137078 0.000000 4.599235 5.422212 4.348384 3.856952 5.817243 3.729979 0.964955 0.000000 2.806674 3.470372 3.308085 3.646058 3.375423 5.147530 2.710800 3.188411 0.000000 1.833087 2.507784 2.397666 3.316653 3.711368 5.615680 3.079340 3.519851 0.978551 0.000000 3.565765 4.417140 3.612366 3.132918 4.314556 3.811844 0.991084 1.567494 1.725585 2.176887 0.000000 3.153163 3.843639 3.742213 3.481691 2.418569 4.871212 3.017947 3.702892 0.979982 1.549524 2.139831 0.000000 4.262290 4.937655 4.867672 3.673817 0.964929 4.721069 4.068605 4.944418 2.792189 3.150792 3.473611 1.817009 0.000000 5.042419 5.788736 5.541986 3.919204 1.563045 4.058692 4.001322 4.901892 3.310409 3.822729 3.589601 2.392160 0.988261 0.000000 3.696102 4.607280 3.258266 0.981943 5.308241 3.794012 2.803852 3.396216 4.004460 3.733400 3.089483 4.006506 4.402494 4.526914 0.000000 3.732451 4.680491 3.374581 1.546856 5.086848 3.275693 1.830808 2.451035 3.422692 3.337113 2.228049 3.516159 4.140770 4.190042 0.979115 0.000000 6.404761 7.342246 6.386136 4.252402 5.099689 0.965210 2.744038 3.341175 4.566128 5.164293 3.300076 4.302575 4.275897 3.593544 4.051212 3.368011 0.000000 5.583276 6.516197 5.526904 3.674657 4.908355 1.546388 1.761294 2.391496 3.795097 4.350168 2.377220 3.683809 4.019565 3.534065 3.420824 2.607798 0.983437 0.000000 2.823381 3.539144 3.119296 1.834477 3.382517 5.240509 4.236527 5.046342 3.497870 3.061572 3.840166 3.046683 2.802918 3.395170 2.809519 3.172742 5.222155 4.736830 0.000000 3.189057 3.918428 3.645153 2.287504 2.439082 4.895521 4.018601 4.893532 3.059636 2.870529 3.536627 2.391361 1.829771 2.455952 3.211897 3.323634 4.745860 4.329520 0.978402 0.000000 1.865597 2.563782 2.270190 2.129587 3.662237 5.733827 4.163414 4.858127 3.070625 2.416427 3.635288 2.842372 3.125073 3.857945 2.982769 3.252455 5.626940 5.002609 0.976925 1.542896 0.000000 2.747685 3.277547 1.780016 3.019644 6.703026 6.276508 4.076422 4.167730 4.442848 3.730221 4.031331 4.902528 5.942366 6.413077 2.755150 3.021469 6.344559 5.489113 3.965272 4.613158 3.425542 0.000000 3.247247 3.626206 2.306825 3.426130 7.268100 6.905387 4.954931 5.082769 5.274159 4.503224 4.934110 5.658089 6.542267 7.037989 3.212991 3.698096 7.064517 6.260256 4.260401 5.041751 3.771988 0.965165 0.000000 2.925800 3.659306 2.111141 2.151031 6.189071 5.378838 3.488806 3.733124 4.189905 3.600690 3.565321 4.511631 5.366895 5.736090 1.777918 2.148845 5.513921 4.713520 3.409568 4.028556 3.078449 0.986968 1.551044 0.000000 6.494541 7.318430 6.844050 4.762324 3.166397 3.204175 4.334613 5.177540 4.543341 5.188879 4.264767 3.783874 2.721755 1.735108 5.125576 4.696678 2.744850 3.159057 4.732886 3.909908 5.308416 7.403389 8.050341 6.609365 0.000000 6.965813 7.794638 7.283678 4.934563 3.566924 3.372032 4.973590 5.849071 5.289956 5.836151 4.980087 4.487346 3.189008 2.250845 5.324210 5.043843 3.170861 3.708423 4.875124 4.122145 5.585434 7.765546 8.328847 6.917896 0.965157 0.000000 6.350198 7.232047 6.573009 4.398959 3.766399 2.262751 3.630338 4.434443 4.390513 5.039850 3.748680 3.785841 3.116885 2.217843 4.587310 4.069577 1.759798 2.251869 4.744332 4.031723 5.278378 6.932235 7.609488 6.109423 0.986298 1.550347 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6992,-1.2403,.5555;-3.4175,-1.828,.8186;-3.1115,-.3776,.3181;-.8346,.4467,-1.4696;1.6847,-3.0027,.0228;2.6739,2.4274,-.7598;.3275,1.6431,1.1691;-.0047,2.2621,1.8307;-.2339,-.918,1.8576;-1.1229,-1.0562,1.4729;.1151,.7341,1.502;.3758,-1.3736,1.2403;1.4353,-2.0741,-.059;2.2752,-1.5728,-.2002;-.9382,1.412,-1.3221;-.4762,1.5755,-.4745;2.8233,1.968,.0759;1.9315,1.878,.4806;-.8316,-1.3857,-1.5569;-.0072,-1.6542,-1.1034;-1.5226,-1.4782,-.8726;-3.4739,1.2685,-.2543;-4.1271,1.2487,-.9646;-2.6053,1.3986,-.7045;3.6905,-.5909,-.4083;3.9791,-.6294,-1.3284;3.3958,.3399,-.2684; 0.9677349 0.5137454 0.4343855 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= 2.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326552714310 -688.326552714 1 6.859607920565e+02 -2.809439509626e+03 8.442919935692e+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= 3.91D+01 1.39D+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= 1.63D+00 1.64D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.60D-02 1.58D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 5.25D-05 6.97D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 8.70D-08 2.48D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 9.72D-11 7.62D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 7.22D-14 2.85D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 7.54D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.580 -0.061 100.977 -2.318 -0.128 93.188 94.837 -0.286 93.287 -2.443 -0.318 87.110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3519.300S Sat Oct 1 15:47:59 2022 -19.12891 -19.12837 -19.12779 -19.12390 -19.12389 -19.12308 -19.11436 -19.11257 -19.11186 -1.02749 -1.02174 -1.01907 -1.01326 -1.00934 -1.00316 -1.00070 -0.99480 -0.98961 -0.54434 -0.54014 -0.53660 -0.53301 -0.53012 -0.52962 -0.52539 -0.52250 -0.51699 -0.44623 -0.43193 -0.41844 -0.40367 -0.40279 -0.39063 -0.38748 -0.38112 -0.36625 -0.33091 -0.32912 -0.32749 -0.32573 -0.32280 -0.32044 -0.31843 -0.31520 -0.31190 0.00447 0.03204 0.04446 0.06056 0.06990 0.07488 0.09196 0.10371 0.10576 0.11524 0.11737 0.13312 0.13634 0.14160 0.14899 0.15687 0.15976 0.16585 0.16724 0.17821 0.18020 0.18358 0.19485 0.20420 0.20869 0.21904 0.22054 0.22362 0.23192 0.23452 0.23623 0.25149 0.25245 0.25853 0.26124 0.27394 0.27528 0.27892 0.28405 0.29057 0.29297 0.29984 0.30254 0.31500 0.32062 0.34489 0.36844 0.38522 0.39758 0.43199 0.43840 0.45288 0.47572 0.49527 0.50832 0.52077 0.52569 0.53546 0.53929 0.55412 0.56167 0.57507 0.58046 0.58807 0.61141 0.61699 0.62449 0.63296 0.64854 0.66039 0.67273 0.69110 0.92541 0.93459 0.94592 0.96807 0.97894 0.98305 0.99352 1.00928 1.01518 1.02318 1.03105 1.04075 1.05057 1.05242 1.06650 1.06810 1.07204 1.07689 1.08189 1.08755 1.09651 1.10810 1.11074 1.11769 1.13040 1.13537 1.15896 1.22953 1.24296 1.24975 1.25581 1.26442 1.28971 1.29517 1.30971 1.32209 1.32713 1.33049 1.34723 1.34888 1.35750 1.37815 1.39596 1.40007 1.40997 1.42614 1.44878 1.45731 1.46566 1.48683 1.50844 1.52240 1.55640 1.56562 1.58813 1.59876 1.60334 1.60932 1.62494 1.64125 1.66181 1.67066 1.70015 1.71868 1.72908 1.74712 1.75209 1.75890 1.78809 1.81766 1.81850 1.84630 2.02249 2.02801 2.03503 2.04225 2.05821 2.06177 2.16131 2.23196 2.26273 2.29322 2.30199 2.33683 2.35070 2.35919 2.37233 2.39388 2.43237 2.46145 2.52018 2.55980 2.57903 2.58719 2.59231 2.61129 2.67925 2.68859 2.71038 2.72140 2.74234 2.74410 2.75338 2.77206 2.79136 2.80955 2.82965 2.86571 3.06637 3.08121 3.08541 3.09340 3.09886 3.10286 3.11513 3.12154 3.12669 3.13780 3.14215 3.14968 3.15306 3.15782 3.16162 3.16922 3.18329 3.21545 3.30018 3.30540 3.30839 3.31738 3.32368 3.32645 3.33474 3.36101 3.37553 3.68589 3.68749 3.70429 3.70881 3.71499 3.72615 3.73692 3.76048 3.77331 3.89225 3.91112 3.91688 3.92050 3.92296 3.92733 3.93504 3.94890 3.96149 4.98476 4.99331 5.00929 5.01070 5.01682 5.02163 5.04742 5.06858 5.07768 5.35471 5.38289 5.40668 5.41636 5.43608 5.44998 5.45473 5.48996 5.51120 5.64999 5.65121 5.66556 5.67033 5.67480 5.67690 5.68101 5.75524 5.79518 49.87090 49.87972 49.88935 49.91072 49.91785 49.92740 49.93251 49.94245 49.97837 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 -0.764817 0.353590 0.409742 0.380257 0.339507 0.312042 -0.761685 0.335555 -0.748384 0.389772 0.412578 0.385510 -0.793218 0.446811 -0.764615 0.383956 -0.736489 0.423305 -0.748818 0.398732 0.357770 -0.741612 0.321144 0.406706 -0.753239 0.317580 0.438318 -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 -0.001484 -0.013552 0.026898 -0.006899 -0.000402 -0.001142 0.007684 -0.013762 0.002659 -0.00000 -7.28730980e-01 -7.31679126e-01 -3.11490873e-01 1.02579784e+02 -6.10171909e-02 1.00976534e+02 -2.31777442e+00 -1.27810584e-01 9.31882252e+01 -14.5187 -6.6057 -0.0007 0.0005 0.0010 0.7088 18.9661 25.9723 36.0688 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 18.4689 25.0161 35.9420 39.1067 59.0654 66.1762 73.8924 75.1167 93.9982 159.4036 168.8736 172.7654 188.1101 192.0109 202.6782 205.7287 219.7908 226.9813 230.4241 231.8255 239.5952 243.6984 249.3204 252.2469 274.3919 278.8064 279.3141 407.7342 424.3332 459.9942 470.0602 479.8081 486.2804 507.8334 558.3869 564.6933 599.3659 649.4753 688.6485 694.9200 699.5276 716.7196 735.1317 745.5006 772.6451 800.7886 864.5920 878.8066 1600.4570 1603.9515 1612.2638 1619.4655 1623.6128 1629.3109 1635.3947 1652.2866 1659.4779 3249.5647 3298.4734 3326.6703 3368.1940 3393.9811 3436.5790 3451.5304 3494.4307 3524.7474 3534.9065 3541.5399 3579.3147 3827.3762 3827.5956 3829.1490 3831.6616 3832.5119 3838.1092 4.6689 5.7327 5.6769 5.9263 7.0534 6.6116 6.5249 6.7668 7.1396 2.6489 3.7623 3.8241 2.6056 5.0506 4.4925 6.3695 2.8070 2.5859 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5656,-1.3747,-.8808;3.3636,-1.6464,-1.3497;2.5584,-1.8649,-.0262;-.4269,-1.6582,.2973;-.669,1.2913,-3.1253;-2.8441,1.1657,2.0059;.2788,1.0134,1.7495;.8536,1.2458,2.4889;1.5861,1.242,-.6142;1.9996,.3613,-.7195;.8112,1.1504,.9249;.811,1.224,-1.2137;-.7024,1.0232,-2.199;-1.4927,1.4703,-1.8091;-.42,-1.6609,1.2792;-.2196,-.7332,1.5196;-2.3173,1.8979,1.6623;-1.3849,1.5911,1.7213;-.1714,-1.6437,-1.5193;-.4221,-.7399,-1.7978;.8018,-1.6092,-1.4414;2.157,-2.5987,1.545;2.1621,-3.562,1.4851;1.2041,-2.3427,1.5212;-2.8283,2.2402,-1.0127;-3.6436,1.7648,-1.2147;-2.6816,2.1033,-.047; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5656,-1.3747,-.8808;3.3636,-1.6464,-1.3497;2.5584,-1.8649,-.0262;-.4269,-1.6582,.2973;-.669,1.2913,-3.1253;-2.8441,1.1657,2.0059;.2788,1.0134,1.7495;.8536,1.2458,2.4889;1.5861,1.242,-.6142;1.9996,.3613,-.7195;.8112,1.1504,.9249;.811,1.224,-1.2137;-.7024,1.0232,-2.199;-1.4927,1.4703,-1.8091;-.42,-1.6609,1.2792;-.2196,-.7332,1.5196;-2.3173,1.8979,1.6623;-1.3849,1.5911,1.7213;-.1714,-1.6437,-1.5193;-.4221,-.7399,-1.7978;.8018,-1.6092,-1.4414;2.157,-2.5987,1.545;2.1621,-3.562,1.4851;1.2041,-2.3427,1.5212;-2.8283,2.2402,-1.0127;-3.6436,1.7648,-1.2147;-2.6816,2.1033,-.047; 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 CONF100 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 45 590.8739936090 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) -0.0244256916 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964659 0.000000 0.985196 1.564534 0.000000 3.228573 4.132955 3.009923 0.000000 4.754801 5.295769 5.475564 4.524625 0.000000 6.637156 7.596346 6.519280 4.091022 5.574612 0.000000 4.225095 5.118261 4.078551 3.121625 4.973899 3.137078 0.000000 4.599235 5.422212 4.348384 3.856952 5.817243 3.729979 0.964955 0.000000 2.806674 3.470372 3.308085 3.646058 3.375423 5.147530 2.710800 3.188411 0.000000 1.833087 2.507784 2.397666 3.316653 3.711368 5.615680 3.079340 3.519851 0.978551 0.000000 3.565765 4.417140 3.612366 3.132918 4.314556 3.811844 0.991084 1.567494 1.725585 2.176887 0.000000 3.153163 3.843639 3.742213 3.481691 2.418569 4.871212 3.017947 3.702892 0.979982 1.549524 2.139831 0.000000 4.262290 4.937655 4.867672 3.673817 0.964929 4.721069 4.068605 4.944418 2.792189 3.150792 3.473611 1.817009 0.000000 5.042419 5.788736 5.541986 3.919204 1.563045 4.058692 4.001322 4.901892 3.310409 3.822729 3.589601 2.392160 0.988261 0.000000 3.696102 4.607280 3.258266 0.981943 5.308241 3.794012 2.803852 3.396216 4.004460 3.733400 3.089483 4.006506 4.402494 4.526914 0.000000 3.732451 4.680491 3.374581 1.546856 5.086848 3.275693 1.830808 2.451035 3.422692 3.337113 2.228049 3.516159 4.140770 4.190042 0.979115 0.000000 6.404761 7.342246 6.386136 4.252402 5.099689 0.965210 2.744038 3.341175 4.566128 5.164293 3.300076 4.302575 4.275897 3.593544 4.051212 3.368011 0.000000 5.583276 6.516197 5.526904 3.674657 4.908355 1.546388 1.761294 2.391496 3.795097 4.350168 2.377220 3.683809 4.019565 3.534065 3.420824 2.607798 0.983437 0.000000 2.823381 3.539144 3.119296 1.834477 3.382517 5.240509 4.236527 5.046342 3.497870 3.061572 3.840166 3.046683 2.802918 3.395170 2.809519 3.172742 5.222155 4.736830 0.000000 3.189057 3.918428 3.645153 2.287504 2.439082 4.895521 4.018601 4.893532 3.059636 2.870529 3.536627 2.391361 1.829771 2.455952 3.211897 3.323634 4.745860 4.329520 0.978402 0.000000 1.865597 2.563782 2.270190 2.129587 3.662237 5.733827 4.163414 4.858127 3.070625 2.416427 3.635288 2.842372 3.125073 3.857945 2.982769 3.252455 5.626940 5.002609 0.976925 1.542896 0.000000 2.747685 3.277547 1.780016 3.019644 6.703026 6.276508 4.076422 4.167730 4.442848 3.730221 4.031331 4.902528 5.942366 6.413077 2.755150 3.021469 6.344559 5.489113 3.965272 4.613158 3.425542 0.000000 3.247247 3.626206 2.306825 3.426130 7.268100 6.905387 4.954931 5.082769 5.274159 4.503224 4.934110 5.658089 6.542267 7.037989 3.212991 3.698096 7.064517 6.260256 4.260401 5.041751 3.771988 0.965165 0.000000 2.925800 3.659306 2.111141 2.151031 6.189071 5.378838 3.488806 3.733124 4.189905 3.600690 3.565321 4.511631 5.366895 5.736090 1.777918 2.148845 5.513921 4.713520 3.409568 4.028556 3.078449 0.986968 1.551044 0.000000 6.494541 7.318430 6.844050 4.762324 3.166397 3.204175 4.334613 5.177540 4.543341 5.188879 4.264767 3.783874 2.721755 1.735108 5.125576 4.696678 2.744850 3.159057 4.732886 3.909908 5.308416 7.403389 8.050341 6.609365 0.000000 6.965813 7.794638 7.283678 4.934563 3.566924 3.372032 4.973590 5.849071 5.289956 5.836151 4.980087 4.487346 3.189008 2.250845 5.324210 5.043843 3.170861 3.708423 4.875124 4.122145 5.585434 7.765546 8.328847 6.917896 0.965157 0.000000 6.350198 7.232047 6.573009 4.398959 3.766399 2.262751 3.630338 4.434443 4.390513 5.039850 3.748680 3.785841 3.116885 2.217843 4.587310 4.069577 1.759798 2.251869 4.744332 4.031723 5.278378 6.932235 7.609488 6.109423 0.986298 1.550347 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6992,-1.2403,.5555;-3.4175,-1.828,.8186;-3.1115,-.3776,.3181;-.8346,.4467,-1.4696;1.6847,-3.0027,.0228;2.6739,2.4274,-.7598;.3275,1.6431,1.1691;-.0047,2.2621,1.8307;-.2339,-.918,1.8576;-1.1229,-1.0562,1.4729;.1151,.7341,1.502;.3758,-1.3736,1.2403;1.4353,-2.0741,-.059;2.2752,-1.5728,-.2002;-.9382,1.412,-1.3221;-.4762,1.5755,-.4745;2.8233,1.968,.0759;1.9315,1.878,.4806;-.8316,-1.3857,-1.5569;-.0072,-1.6542,-1.1034;-1.5226,-1.4782,-.8726;-3.4739,1.2685,-.2543;-4.1271,1.2487,-.9646;-2.6053,1.3986,-.7045;3.6905,-.5909,-.4083;3.9791,-.6294,-1.3284;3.3958,.3399,-.2684; 0.9677349 0.5137454 0.4343855 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= 2.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326552714316 -688.326552714 1 6.859607618137e+02 -2.809439501693e+03 8.442920158786e+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. PT66.400S Sat Oct 1 15:48:08 2022 -19.12891 -19.12836 -19.12779 -19.12390 -19.12389 -19.12308 -19.11436 -19.11257 -19.11186 -1.02749 -1.02174 -1.01907 -1.01326 -1.00934 -1.00316 -1.00070 -0.99480 -0.98961 -0.54434 -0.54014 -0.53660 -0.53301 -0.53012 -0.52962 -0.52539 -0.52250 -0.51699 -0.44623 -0.43193 -0.41844 -0.40367 -0.40279 -0.39063 -0.38748 -0.38112 -0.36625 -0.33090 -0.32912 -0.32749 -0.32573 -0.32280 -0.32044 -0.31843 -0.31520 -0.31190 0.00447 0.03204 0.04446 0.06056 0.06990 0.07488 0.09196 0.10371 0.10576 0.11524 0.11737 0.13312 0.13634 0.14160 0.14899 0.15687 0.15976 0.16585 0.16724 0.17821 0.18020 0.18358 0.19485 0.20420 0.20869 0.21904 0.22054 0.22362 0.23192 0.23452 0.23623 0.25149 0.25245 0.25853 0.26124 0.27394 0.27528 0.27892 0.28405 0.29057 0.29298 0.29984 0.30254 0.31500 0.32062 0.34489 0.36844 0.38522 0.39758 0.43199 0.43840 0.45288 0.47572 0.49527 0.50832 0.52077 0.52569 0.53546 0.53929 0.55412 0.56167 0.57507 0.58046 0.58807 0.61141 0.61699 0.62449 0.63296 0.64854 0.66039 0.67273 0.69110 0.92541 0.93459 0.94592 0.96807 0.97894 0.98305 0.99352 1.00928 1.01518 1.02318 1.03105 1.04075 1.05057 1.05242 1.06650 1.06810 1.07204 1.07689 1.08189 1.08755 1.09651 1.10810 1.11074 1.11769 1.13040 1.13537 1.15896 1.22953 1.24296 1.24975 1.25581 1.26442 1.28971 1.29517 1.30971 1.32209 1.32713 1.33049 1.34723 1.34888 1.35750 1.37815 1.39596 1.40007 1.40997 1.42614 1.44878 1.45731 1.46566 1.48683 1.50844 1.52240 1.55640 1.56562 1.58813 1.59876 1.60334 1.60932 1.62494 1.64125 1.66181 1.67066 1.70015 1.71868 1.72908 1.74712 1.75209 1.75890 1.78809 1.81766 1.81850 1.84630 2.02249 2.02801 2.03503 2.04225 2.05821 2.06177 2.16131 2.23196 2.26273 2.29322 2.30199 2.33683 2.35070 2.35919 2.37233 2.39388 2.43237 2.46145 2.52018 2.55980 2.57904 2.58719 2.59231 2.61129 2.67925 2.68859 2.71038 2.72140 2.74234 2.74410 2.75338 2.77206 2.79136 2.80955 2.82965 2.86571 3.06637 3.08121 3.08541 3.09340 3.09886 3.10286 3.11513 3.12154 3.12669 3.13780 3.14215 3.14968 3.15306 3.15782 3.16162 3.16922 3.18330 3.21545 3.30018 3.30540 3.30839 3.31738 3.32368 3.32645 3.33474 3.36101 3.37553 3.68589 3.68749 3.70429 3.70881 3.71499 3.72615 3.73692 3.76048 3.77331 3.89225 3.91112 3.91688 3.92050 3.92296 3.92733 3.93504 3.94890 3.96149 4.98476 4.99331 5.00929 5.01070 5.01682 5.02163 5.04742 5.06858 5.07768 5.35471 5.38289 5.40668 5.41636 5.43608 5.44998 5.45473 5.48996 5.51120 5.64999 5.65121 5.66556 5.67033 5.67480 5.67690 5.68101 5.75524 5.79518 49.87090 49.87972 49.88936 49.91072 49.91785 49.92740 49.93251 49.94245 49.97837 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 -0.764816 0.353590 0.409742 0.380256 0.339507 0.312042 -0.761685 0.335555 -0.748384 0.389772 0.412578 0.385510 -0.793216 0.446811 -0.764613 0.383956 -0.736488 0.423304 -0.748819 0.398732 0.357770 -0.741613 0.321144 0.406706 -0.753239 0.317580 0.438318 -0.00000 -1.8522 -1.8597 -0.7917 2.7416 -51.4269 -52.6235 -69.2141 1.8323 -11.6374 0.0243 6.3279 5.1314 -11.4593 1.8323 -11.6374 0.0243 -105.8910 -30.7554 3.1547 12.6620 -42.6247 -60.4403 14.0959 21.8896 13.8098 6.7744 -1723.6656 -706.3867 -519.1023 50.2038 -90.8764 -21.0381 -5.7181 -39.0763 33.6210 -430.6796 -305.8572 -223.4203 -80.5802 -52.2043 -11.1105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3265527 RMSD=7.250e-09 Dipole=0.4480831,-0.6932496,-0.6943012 Quadrupole=7.5221924,-11.0700794,3.547887,-5.8859948,-0.5927566,-0.7051461 PG=C01 [X(H18O9)] 0 2.565618345 -1.3746836108 -0.880816221 0 3.3636425963 -1.646412839 -1.3497368741 0 2.5583951391 -1.8648589798 -0.0262473797 0 -0.4269454928 -1.6581783236 0.2972666485 0 -0.6690034107 1.291306699 -3.1253315854 0 -2.8441050242 1.1657196851 2.0058925488 0 0.2787680929 1.0134265463 1.7495204941 0 0.8535988786 1.2457673677 2.4889296828 0 1.5860573836 1.2419547125 -0.6142065613 0 1.9995691462 0.3613369674 -0.7194786701 0 0.8112199869 1.1504122555 0.92491311 0 0.8110062443 1.2239684148 -1.2136530385 0 -0.7023666184 1.0231863797 -2.1990017645 0 -1.4927316215 1.4703333961 -1.8090753895 0 -0.4199547017 -1.660923868 1.2791806447 0 -0.2196225125 -0.7331729321 1.5196189874 0 -2.3173456432 1.8979264335 1.662341189 0 -1.3848653154 1.5910802316 1.7212783744 0 -0.1714370057 -1.6437274416 -1.5192724039 0 -0.4220627154 -0.7399246012 -1.7978372595 0 0.8017698457 -1.6092488328 -1.4414130261 0 2.1570072177 -2.5987197787 1.5449918339 0 2.1620598013 -3.5620088126 1.4850581343 0 1.20413013 -2.3426639743 1.5211969229 0 -2.8283175045 2.2401628834 -1.0127262033 0 -3.6436306448 1.7647858323 -1.2147405812 0 -2.6816130686 2.1033059665 -0.0470493 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5656,-1.3747,-.8808;3.3636,-1.6464,-1.3497;2.5584,-1.8649,-.0262;-.4269,-1.6582,.2973;-.669,1.2913,-3.1253;-2.8441,1.1657,2.0059;.2788,1.0134,1.7495;.8536,1.2458,2.4889;1.5861,1.242,-.6142;1.9996,.3613,-.7195;.8112,1.1504,.9249;.811,1.224,-1.2137;-.7024,1.0232,-2.199;-1.4927,1.4703,-1.8091;-.42,-1.6609,1.2792;-.2196,-.7332,1.5196;-2.3173,1.8979,1.6623;-1.3849,1.5911,1.7213;-.1714,-1.6437,-1.5193;-.4221,-.7399,-1.7978;.8018,-1.6092,-1.4414;2.157,-2.5987,1.545;2.1621,-3.562,1.4851;1.2041,-2.3427,1.5212;-2.8283,2.2402,-1.0127;-3.6436,1.7648,-1.2147;-2.6816,2.1033,-.047; 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 CONF100 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 45 590.8739936090 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) -0.0244256916 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964659 0.000000 0.985196 1.564534 0.000000 3.228573 4.132955 3.009923 0.000000 4.754801 5.295769 5.475564 4.524625 0.000000 6.637156 7.596346 6.519280 4.091022 5.574612 0.000000 4.225095 5.118261 4.078551 3.121625 4.973899 3.137078 0.000000 4.599235 5.422212 4.348384 3.856952 5.817243 3.729979 0.964955 0.000000 2.806674 3.470372 3.308085 3.646058 3.375423 5.147530 2.710800 3.188411 0.000000 1.833087 2.507784 2.397666 3.316653 3.711368 5.615680 3.079340 3.519851 0.978551 0.000000 3.565765 4.417140 3.612366 3.132918 4.314556 3.811844 0.991084 1.567494 1.725585 2.176887 0.000000 3.153163 3.843639 3.742213 3.481691 2.418569 4.871212 3.017947 3.702892 0.979982 1.549524 2.139831 0.000000 4.262290 4.937655 4.867672 3.673817 0.964929 4.721069 4.068605 4.944418 2.792189 3.150792 3.473611 1.817009 0.000000 5.042419 5.788736 5.541986 3.919204 1.563045 4.058692 4.001322 4.901892 3.310409 3.822729 3.589601 2.392160 0.988261 0.000000 3.696102 4.607280 3.258266 0.981943 5.308241 3.794012 2.803852 3.396216 4.004460 3.733400 3.089483 4.006506 4.402494 4.526914 0.000000 3.732451 4.680491 3.374581 1.546856 5.086848 3.275693 1.830808 2.451035 3.422692 3.337113 2.228049 3.516159 4.140770 4.190042 0.979115 0.000000 6.404761 7.342246 6.386136 4.252402 5.099689 0.965210 2.744038 3.341175 4.566128 5.164293 3.300076 4.302575 4.275897 3.593544 4.051212 3.368011 0.000000 5.583276 6.516197 5.526904 3.674657 4.908355 1.546388 1.761294 2.391496 3.795097 4.350168 2.377220 3.683809 4.019565 3.534065 3.420824 2.607798 0.983437 0.000000 2.823381 3.539144 3.119296 1.834477 3.382517 5.240509 4.236527 5.046342 3.497870 3.061572 3.840166 3.046683 2.802918 3.395170 2.809519 3.172742 5.222155 4.736830 0.000000 3.189057 3.918428 3.645153 2.287504 2.439082 4.895521 4.018601 4.893532 3.059636 2.870529 3.536627 2.391361 1.829771 2.455952 3.211897 3.323634 4.745860 4.329520 0.978402 0.000000 1.865597 2.563782 2.270190 2.129587 3.662237 5.733827 4.163414 4.858127 3.070625 2.416427 3.635288 2.842372 3.125073 3.857945 2.982769 3.252455 5.626940 5.002609 0.976925 1.542896 0.000000 2.747685 3.277547 1.780016 3.019644 6.703026 6.276508 4.076422 4.167730 4.442848 3.730221 4.031331 4.902528 5.942366 6.413077 2.755150 3.021469 6.344559 5.489113 3.965272 4.613158 3.425542 0.000000 3.247247 3.626206 2.306825 3.426130 7.268100 6.905387 4.954931 5.082769 5.274159 4.503224 4.934110 5.658089 6.542267 7.037989 3.212991 3.698096 7.064517 6.260256 4.260401 5.041751 3.771988 0.965165 0.000000 2.925800 3.659306 2.111141 2.151031 6.189071 5.378838 3.488806 3.733124 4.189905 3.600690 3.565321 4.511631 5.366895 5.736090 1.777918 2.148845 5.513921 4.713520 3.409568 4.028556 3.078449 0.986968 1.551044 0.000000 6.494541 7.318430 6.844050 4.762324 3.166397 3.204175 4.334613 5.177540 4.543341 5.188879 4.264767 3.783874 2.721755 1.735108 5.125576 4.696678 2.744850 3.159057 4.732886 3.909908 5.308416 7.403389 8.050341 6.609365 0.000000 6.965813 7.794638 7.283678 4.934563 3.566924 3.372032 4.973590 5.849071 5.289956 5.836151 4.980087 4.487346 3.189008 2.250845 5.324210 5.043843 3.170861 3.708423 4.875124 4.122145 5.585434 7.765546 8.328847 6.917896 0.965157 0.000000 6.350198 7.232047 6.573009 4.398959 3.766399 2.262751 3.630338 4.434443 4.390513 5.039850 3.748680 3.785841 3.116885 2.217843 4.587310 4.069577 1.759798 2.251869 4.744332 4.031723 5.278378 6.932235 7.609488 6.109423 0.986298 1.550347 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6992,-1.2403,.5555;-3.4175,-1.828,.8186;-3.1115,-.3776,.3181;-.8346,.4467,-1.4696;1.6847,-3.0027,.0228;2.6739,2.4274,-.7598;.3275,1.6431,1.1691;-.0047,2.2621,1.8307;-.2339,-.918,1.8576;-1.1229,-1.0562,1.4729;.1151,.7341,1.502;.3758,-1.3736,1.2403;1.4353,-2.0741,-.059;2.2752,-1.5728,-.2002;-.9382,1.412,-1.3221;-.4762,1.5755,-.4745;2.8233,1.968,.0759;1.9315,1.878,.4806;-.8316,-1.3857,-1.5569;-.0072,-1.6542,-1.1034;-1.5226,-1.4782,-.8726;-3.4739,1.2685,-.2543;-4.1271,1.2487,-.9646;-2.6053,1.3986,-.7045;3.6905,-.5909,-.4083;3.9791,-.6294,-1.3284;3.3958,.3399,-.2684; 0.9677349 0.5137454 0.4343855 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= 2.00D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326552714316 -688.326552714 1 6.859607618137e+02 -2.809439501693e+03 8.442920158786e+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 7.7472 160.04 0.0171 0.000 45 46 0.68866 -688.041846981 2 Singlet-A 7.8275 158.40 0.0290 0.000 44 46 0.68419 3 Singlet-A 7.9226 156.49 0.0539 0.000 43 46 0.68343 4 Singlet-A 7.9528 155.90 0.0717 0.000 42 46 0.65264 42 47 -0.20144 5 Singlet-A 8.0452 154.11 0.0227 0.000 40 46 -0.24186 41 46 0.59753 41 47 0.20493 6 Singlet-A 8.0899 153.26 0.1137 0.000 40 46 0.61107 40 47 -0.14841 41 46 0.23112 42 48 0.10439 7 Singlet-A 8.1151 152.78 0.0140 0.000 38 46 -0.16915 38 48 0.10372 39 46 0.64928 8 Singlet-A 8.1831 151.51 0.1341 0.000 37 47 -0.11931 38 46 0.63527 39 46 0.14209 40 47 -0.10064 9 Singlet-A 8.2579 150.14 0.1644 0.000 37 46 0.64651 37 47 0.10926 38 47 -0.13220 39 47 -0.14088 10 Singlet-A 8.6410 143.48 0.0017 0.000 45 47 0.68118 11 Singlet-A 8.7238 142.12 0.0142 0.000 41 46 0.11556 41 47 -0.11316 44 47 0.65959 12 Singlet-A 8.8236 140.51 0.0072 0.000 41 46 0.11324 41 47 -0.21200 42 47 0.11324 43 47 0.62512 13 Singlet-A 8.8396 140.26 0.0090 0.000 41 46 0.15368 41 47 -0.29040 42 46 0.15838 42 47 0.48257 43 47 -0.25950 44 47 -0.11189 14 Singlet-A 8.8605 139.93 0.0262 0.000 41 46 -0.13297 41 47 0.48463 42 46 0.17730 42 47 0.34916 42 49 -0.10869 43 47 0.14638 44 47 0.10474 15 Singlet-A 8.9387 138.71 0.0029 0.000 45 48 0.66663 16 Singlet-A 8.9715 138.20 0.0092 0.000 37 46 -0.15206 37 47 0.15033 38 46 0.11830 38 47 -0.15127 39 47 -0.25724 40 46 0.12257 40 47 0.44229 42 48 -0.19709 44 48 0.13514 45 48 -0.12303 17 Singlet-A 8.9910 137.90 0.0594 0.000 36 46 -0.10927 37 46 0.16433 37 47 -0.24014 38 47 0.30330 39 47 0.30151 40 46 0.18125 40 47 0.23133 42 48 -0.23572 44 48 0.10938 18 Singlet-A 9.0318 137.28 0.0047 0.000 40 47 -0.16560 44 48 0.64920 19 Singlet-A 9.0654 136.77 0.0077 0.000 37 47 0.38922 37 48 -0.11730 38 46 0.11357 39 46 0.14486 39 47 0.38186 39 48 -0.20587 40 48 0.15899 42 48 0.10264 44 48 0.11047 20 Singlet-A 9.0832 136.50 0.0157 0.000 36 46 -0.22631 39 47 -0.10509 43 48 0.61171 PT3054.700S Sat Oct 1 15:54:34 2022 -19.12891 -19.12836 -19.12779 -19.12390 -19.12389 -19.12308 -19.11436 -19.11257 -19.11186 -1.02749 -1.02174 -1.01907 -1.01326 -1.00934 -1.00316 -1.00070 -0.99480 -0.98961 -0.54434 -0.54014 -0.53660 -0.53301 -0.53012 -0.52962 -0.52539 -0.52250 -0.51699 -0.44623 -0.43193 -0.41844 -0.40367 -0.40279 -0.39063 -0.38748 -0.38112 -0.36625 -0.33090 -0.32912 -0.32749 -0.32573 -0.32280 -0.32044 -0.31843 -0.31520 -0.31190 0.00447 0.03204 0.04446 0.06056 0.06990 0.07488 0.09196 0.10371 0.10576 0.11524 0.11737 0.13312 0.13634 0.14160 0.14899 0.15687 0.15976 0.16585 0.16724 0.17821 0.18020 0.18358 0.19485 0.20420 0.20869 0.21904 0.22054 0.22362 0.23192 0.23452 0.23623 0.25149 0.25245 0.25853 0.26124 0.27394 0.27528 0.27892 0.28405 0.29057 0.29298 0.29984 0.30254 0.31500 0.32062 0.34489 0.36844 0.38522 0.39758 0.43199 0.43840 0.45288 0.47572 0.49527 0.50832 0.52077 0.52569 0.53546 0.53929 0.55412 0.56167 0.57507 0.58046 0.58807 0.61141 0.61699 0.62449 0.63296 0.64854 0.66039 0.67273 0.69110 0.92541 0.93459 0.94592 0.96807 0.97894 0.98305 0.99352 1.00928 1.01518 1.02318 1.03105 1.04075 1.05057 1.05242 1.06650 1.06810 1.07204 1.07689 1.08189 1.08755 1.09651 1.10810 1.11074 1.11769 1.13040 1.13537 1.15896 1.22953 1.24296 1.24975 1.25581 1.26442 1.28971 1.29517 1.30971 1.32209 1.32713 1.33049 1.34723 1.34888 1.35750 1.37815 1.39596 1.40007 1.40997 1.42614 1.44878 1.45731 1.46566 1.48683 1.50844 1.52240 1.55640 1.56562 1.58813 1.59876 1.60334 1.60932 1.62494 1.64125 1.66181 1.67066 1.70015 1.71868 1.72908 1.74712 1.75209 1.75890 1.78809 1.81766 1.81850 1.84630 2.02249 2.02801 2.03503 2.04225 2.05821 2.06177 2.16131 2.23196 2.26273 2.29322 2.30199 2.33683 2.35070 2.35919 2.37233 2.39388 2.43237 2.46145 2.52018 2.55980 2.57904 2.58719 2.59231 2.61129 2.67925 2.68859 2.71038 2.72140 2.74234 2.74410 2.75338 2.77206 2.79136 2.80955 2.82965 2.86571 3.06637 3.08121 3.08541 3.09340 3.09886 3.10286 3.11513 3.12154 3.12669 3.13780 3.14215 3.14968 3.15306 3.15782 3.16162 3.16922 3.18330 3.21545 3.30018 3.30540 3.30839 3.31738 3.32368 3.32645 3.33474 3.36101 3.37553 3.68589 3.68749 3.70429 3.70881 3.71499 3.72615 3.73692 3.76048 3.77331 3.89225 3.91112 3.91688 3.92050 3.92296 3.92733 3.93504 3.94890 3.96149 4.98476 4.99331 5.00929 5.01070 5.01682 5.02163 5.04742 5.06858 5.07768 5.35471 5.38289 5.40668 5.41636 5.43608 5.44998 5.45473 5.48996 5.51120 5.64999 5.65121 5.66556 5.67033 5.67480 5.67690 5.68101 5.75524 5.79518 49.87090 49.87972 49.88936 49.91072 49.91785 49.92740 49.93251 49.94245 49.97837 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 -0.764816 0.353590 0.409742 0.380256 0.339507 0.312042 -0.761685 0.335555 -0.748384 0.389772 0.412578 0.385510 -0.793216 0.446811 -0.764613 0.383956 -0.736488 0.423304 -0.748819 0.398732 0.357770 -0.741613 0.321144 0.406706 -0.753239 0.317580 0.438318 0.00000 -1.8522 -1.8597 -0.7917 2.7416 -51.4269 -52.6235 -69.2141 1.8323 -11.6374 0.0243 6.3279 5.1314 -11.4593 1.8323 -11.6374 0.0243 -105.8910 -30.7554 3.1547 12.6620 -42.6247 -60.4403 14.0959 21.8896 13.8098 6.7744 -1723.6656 -706.3867 -519.1023 50.2038 -90.8764 -21.0381 -5.7181 -39.0763 33.6210 -430.6796 -305.8572 -223.4203 -80.5802 -52.2043 -11.1105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3265527 RMSD=7.250e-09 PG=C01 [X(H18O9)] 0 2.565618345 -1.3746836108 -0.880816221 0 3.3636425963 -1.646412839 -1.3497368741 0 2.5583951391 -1.8648589798 -0.0262473797 0 -0.4269454928 -1.6581783236 0.2972666485 0 -0.6690034107 1.291306699 -3.1253315854 0 -2.8441050242 1.1657196851 2.0058925488 0 0.2787680929 1.0134265463 1.7495204941 0 0.8535988786 1.2457673677 2.4889296828 0 1.5860573836 1.2419547125 -0.6142065613 0 1.9995691462 0.3613369674 -0.7194786701 0 0.8112199869 1.1504122555 0.92491311 0 0.8110062443 1.2239684148 -1.2136530385 0 -0.7023666184 1.0231863797 -2.1990017645 0 -1.4927316215 1.4703333961 -1.8090753895 0 -0.4199547017 -1.660923868 1.2791806447 0 -0.2196225125 -0.7331729321 1.5196189874 0 -2.3173456432 1.8979264335 1.662341189 0 -1.3848653154 1.5910802316 1.7212783744 0 -0.1714370057 -1.6437274416 -1.5192724039 0 -0.4220627154 -0.7399246012 -1.7978372595 0 0.8017698457 -1.6092488328 -1.4414130261 0 2.1570072177 -2.5987197787 1.5449918339 0 2.1620598013 -3.5620088126 1.4850581343 0 1.20413013 -2.3426639743 1.5211969229 0 -2.8283175045 2.2401628834 -1.0127262033 0 -3.6436306448 1.7647858323 -1.2147405812 0 -2.6816130686 2.1033059665 -0.0470493 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5656,-1.3747,-.8808;3.3636,-1.6464,-1.3497;2.5584,-1.8649,-.0262;-.4269,-1.6582,.2973;-.669,1.2913,-3.1253;-2.8441,1.1657,2.0059;.2788,1.0134,1.7495;.8536,1.2458,2.4889;1.5861,1.242,-.6142;1.9996,.3613,-.7195;.8112,1.1504,.9249;.811,1.224,-1.2137;-.7024,1.0232,-2.199;-1.4927,1.4703,-1.8091;-.42,-1.6609,1.2792;-.2196,-.7332,1.5196;-2.3173,1.8979,1.6623;-1.3849,1.5911,1.7213;-.1714,-1.6437,-1.5193;-.4221,-.7399,-1.7978;.8018,-1.6092,-1.4414;2.157,-2.5987,1.545;2.1621,-3.562,1.4851;1.2041,-2.3427,1.5212;-2.8283,2.2402,-1.0127;-3.6436,1.7648,-1.2147;-2.6816,2.1033,-.047; 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 CONF100 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 45 590.8739936090 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) -0.0244256916 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964659 0.000000 0.985196 1.564534 0.000000 3.228573 4.132955 3.009923 0.000000 4.754801 5.295769 5.475564 4.524625 0.000000 6.637156 7.596346 6.519280 4.091022 5.574612 0.000000 4.225095 5.118261 4.078551 3.121625 4.973899 3.137078 0.000000 4.599235 5.422212 4.348384 3.856952 5.817243 3.729979 0.964955 0.000000 2.806674 3.470372 3.308085 3.646058 3.375423 5.147530 2.710800 3.188411 0.000000 1.833087 2.507784 2.397666 3.316653 3.711368 5.615680 3.079340 3.519851 0.978551 0.000000 3.565765 4.417140 3.612366 3.132918 4.314556 3.811844 0.991084 1.567494 1.725585 2.176887 0.000000 3.153163 3.843639 3.742213 3.481691 2.418569 4.871212 3.017947 3.702892 0.979982 1.549524 2.139831 0.000000 4.262290 4.937655 4.867672 3.673817 0.964929 4.721069 4.068605 4.944418 2.792189 3.150792 3.473611 1.817009 0.000000 5.042419 5.788736 5.541986 3.919204 1.563045 4.058692 4.001322 4.901892 3.310409 3.822729 3.589601 2.392160 0.988261 0.000000 3.696102 4.607280 3.258266 0.981943 5.308241 3.794012 2.803852 3.396216 4.004460 3.733400 3.089483 4.006506 4.402494 4.526914 0.000000 3.732451 4.680491 3.374581 1.546856 5.086848 3.275693 1.830808 2.451035 3.422692 3.337113 2.228049 3.516159 4.140770 4.190042 0.979115 0.000000 6.404761 7.342246 6.386136 4.252402 5.099689 0.965210 2.744038 3.341175 4.566128 5.164293 3.300076 4.302575 4.275897 3.593544 4.051212 3.368011 0.000000 5.583276 6.516197 5.526904 3.674657 4.908355 1.546388 1.761294 2.391496 3.795097 4.350168 2.377220 3.683809 4.019565 3.534065 3.420824 2.607798 0.983437 0.000000 2.823381 3.539144 3.119296 1.834477 3.382517 5.240509 4.236527 5.046342 3.497870 3.061572 3.840166 3.046683 2.802918 3.395170 2.809519 3.172742 5.222155 4.736830 0.000000 3.189057 3.918428 3.645153 2.287504 2.439082 4.895521 4.018601 4.893532 3.059636 2.870529 3.536627 2.391361 1.829771 2.455952 3.211897 3.323634 4.745860 4.329520 0.978402 0.000000 1.865597 2.563782 2.270190 2.129587 3.662237 5.733827 4.163414 4.858127 3.070625 2.416427 3.635288 2.842372 3.125073 3.857945 2.982769 3.252455 5.626940 5.002609 0.976925 1.542896 0.000000 2.747685 3.277547 1.780016 3.019644 6.703026 6.276508 4.076422 4.167730 4.442848 3.730221 4.031331 4.902528 5.942366 6.413077 2.755150 3.021469 6.344559 5.489113 3.965272 4.613158 3.425542 0.000000 3.247247 3.626206 2.306825 3.426130 7.268100 6.905387 4.954931 5.082769 5.274159 4.503224 4.934110 5.658089 6.542267 7.037989 3.212991 3.698096 7.064517 6.260256 4.260401 5.041751 3.771988 0.965165 0.000000 2.925800 3.659306 2.111141 2.151031 6.189071 5.378838 3.488806 3.733124 4.189905 3.600690 3.565321 4.511631 5.366895 5.736090 1.777918 2.148845 5.513921 4.713520 3.409568 4.028556 3.078449 0.986968 1.551044 0.000000 6.494541 7.318430 6.844050 4.762324 3.166397 3.204175 4.334613 5.177540 4.543341 5.188879 4.264767 3.783874 2.721755 1.735108 5.125576 4.696678 2.744850 3.159057 4.732886 3.909908 5.308416 7.403389 8.050341 6.609365 0.000000 6.965813 7.794638 7.283678 4.934563 3.566924 3.372032 4.973590 5.849071 5.289956 5.836151 4.980087 4.487346 3.189008 2.250845 5.324210 5.043843 3.170861 3.708423 4.875124 4.122145 5.585434 7.765546 8.328847 6.917896 0.965157 0.000000 6.350198 7.232047 6.573009 4.398959 3.766399 2.262751 3.630338 4.434443 4.390513 5.039850 3.748680 3.785841 3.116885 2.217843 4.587310 4.069577 1.759798 2.251869 4.744332 4.031723 5.278378 6.932235 7.609488 6.109423 0.986298 1.550347 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6992,-1.2403,.5555;-3.4175,-1.828,.8186;-3.1115,-.3776,.3181;-.8346,.4467,-1.4696;1.6847,-3.0027,.0228;2.6739,2.4274,-.7598;.3275,1.6431,1.1691;-.0047,2.2621,1.8307;-.2339,-.918,1.8576;-1.1229,-1.0562,1.4729;.1151,.7341,1.502;.3758,-1.3736,1.2403;1.4353,-2.0741,-.059;2.2752,-1.5728,-.2002;-.9382,1.412,-1.3221;-.4762,1.5755,-.4745;2.8233,1.968,.0759;1.9315,1.878,.4806;-.8316,-1.3857,-1.5569;-.0072,-1.6542,-1.1034;-1.5226,-1.4782,-.8726;-3.4739,1.2685,-.2543;-4.1271,1.2487,-.9646;-2.6053,1.3986,-.7045;3.6905,-.5909,-.4083;3.9791,-.6294,-1.3284;3.3958,.3399,-.2684; 0.9677349 0.5137454 0.4343855 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= 1.25D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333626573490 -688.350518720980 -0.016892147490 -688.350590887878 -0.000072166898 -688.350604283704 -0.000013395826 -688.350611804155 -0.000007520451 -688.350611858581 -0.000000054426 -688.350611876620 -0.000000018039 -688.350611876888 -0.000000000268 -688.350611877 8 6.859006849906e+02 -2.809620443605e+03 8.445089754513e+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. PT859.900S Sat Oct 1 15:56:22 2022 -19.12859 -19.12803 -19.12752 -19.12379 -19.12372 -19.12282 -19.11431 -19.11252 -19.11167 -1.02661 -1.02081 -1.01825 -1.01231 -1.00829 -1.00210 -0.99967 -0.99384 -0.98849 -0.54328 -0.53915 -0.53563 -0.53199 -0.52908 -0.52853 -0.52430 -0.52141 -0.51591 -0.44629 -0.43192 -0.41847 -0.40385 -0.40288 -0.39088 -0.38763 -0.38124 -0.36650 -0.33123 -0.32938 -0.32775 -0.32597 -0.32301 -0.32077 -0.31868 -0.31541 -0.31215 0.00335 0.03063 0.04274 0.05866 0.06829 0.07341 0.09021 0.10243 0.10429 0.11455 0.11636 0.13213 0.13485 0.14017 0.14745 0.15563 0.15765 0.16384 0.16590 0.17566 0.17760 0.18092 0.19311 0.19943 0.20639 0.21650 0.21791 0.22070 0.22683 0.22957 0.23383 0.24499 0.24838 0.25578 0.25842 0.26939 0.27087 0.27440 0.28118 0.28795 0.28989 0.29647 0.29874 0.30981 0.31429 0.33436 0.35846 0.36477 0.37495 0.40575 0.42105 0.43822 0.45719 0.47561 0.48745 0.49404 0.49900 0.50809 0.51028 0.51538 0.52656 0.53652 0.54792 0.54932 0.56414 0.56829 0.56952 0.58101 0.58681 0.59444 0.60212 0.60803 0.63150 0.63848 0.64819 0.65407 0.66101 0.67526 0.68920 0.70132 0.70635 0.72390 0.73271 0.74155 0.75736 0.76022 0.76648 0.78973 0.79946 0.80583 0.81456 0.81863 0.82762 0.84063 0.84375 0.85024 0.86079 0.86962 0.87089 0.88390 0.89473 0.89806 0.91322 0.92025 0.92375 0.93193 0.94517 0.95178 0.95462 0.95864 0.96656 0.98129 0.98499 0.99416 1.00210 1.01383 1.01487 1.02919 1.03311 1.03746 1.04525 1.04871 1.05747 1.06302 1.07428 1.08245 1.08746 1.09203 1.09971 1.10249 1.11606 1.12141 1.12294 1.13658 1.14558 1.15847 1.16223 1.17850 1.18261 1.19615 1.20558 1.21080 1.21750 1.23234 1.24857 1.25352 1.26648 1.28503 1.29551 1.30237 1.30724 1.31974 1.33503 1.34586 1.36203 1.37651 1.38229 1.40002 1.40788 1.41161 1.42547 1.44140 1.45430 1.45483 1.47561 1.50036 1.52399 1.53783 1.54315 1.55256 1.56214 1.56630 1.57423 1.58540 1.58971 1.59992 1.62342 1.63131 1.65207 1.66200 1.68934 1.72013 1.74575 1.76483 1.77281 1.80326 1.84435 1.87274 1.90117 1.91603 1.94002 1.96139 2.01024 2.03658 2.06003 2.08659 2.09288 2.14049 2.20564 2.21524 2.23627 2.24307 2.26875 2.31298 2.32959 2.35903 2.37783 2.67850 2.70305 2.71077 2.71394 2.72875 2.74987 2.76586 2.77862 2.79707 2.81510 2.82455 2.86276 2.87605 2.88962 2.90588 2.90880 2.95310 3.02636 3.09297 3.12143 3.12586 3.13626 3.14651 3.16989 3.18812 3.19657 3.21792 3.22268 3.23951 3.25580 3.27649 3.28512 3.29264 3.30146 3.31985 3.33274 3.35619 3.36395 3.37949 3.38584 3.39588 3.41316 3.41789 3.42285 3.43031 3.44803 3.46236 3.47284 3.47828 3.48162 3.48884 3.50582 3.51198 3.51302 3.52370 3.53568 3.54586 3.54917 3.57726 3.60330 3.60719 3.61704 3.65362 3.80220 3.82395 3.83625 3.85733 3.85863 3.86476 3.90006 3.97109 3.98264 3.99794 4.01346 4.01706 4.03523 4.04493 4.05933 4.11488 4.13111 4.13347 4.15034 4.16682 4.18167 4.19710 4.20233 4.22335 4.22823 4.24712 4.27300 4.30020 4.31442 4.33718 4.34792 4.38970 4.39324 4.40889 4.41124 4.44052 4.63566 4.64208 4.64296 4.65006 4.65478 4.65666 4.68277 4.78456 4.80840 4.82327 4.84289 4.84615 4.85894 4.86462 4.88753 4.90189 4.92607 4.94629 5.02286 5.02814 5.04060 5.05092 5.05399 5.07059 5.13919 5.14835 5.15277 5.16661 5.17328 5.19178 5.20603 5.21806 5.23410 5.25822 5.27324 5.28059 5.28669 5.28937 5.29560 5.29976 5.32290 5.33263 5.34160 5.35363 5.36143 5.36615 5.37375 5.37935 5.39912 5.40081 5.40760 5.41516 5.42488 5.42994 5.45124 5.45533 5.45698 5.47052 5.49346 5.50124 5.54496 5.55084 5.57073 5.57302 5.57917 5.58313 5.58413 5.58971 5.59561 5.59648 5.61237 5.62684 5.63773 5.64539 5.67932 5.69301 5.70767 5.71793 5.72893 5.75667 5.76606 5.78339 5.79492 5.82162 5.85260 5.87196 5.89516 5.93735 5.96105 5.98341 6.92807 6.93820 6.94429 6.97128 6.97727 6.99003 6.99859 7.00378 7.01356 7.02650 7.02858 7.03678 7.05142 7.06360 7.09454 7.10751 7.12407 7.16232 14.35998 14.37232 14.37770 14.37948 14.38430 14.39089 14.39313 14.39747 14.39998 14.40115 14.40471 14.40995 14.41271 14.41940 14.42084 14.43098 14.43778 14.44409 14.44632 14.45899 14.46340 14.46644 14.47305 14.48692 14.50103 14.51532 14.53201 14.66229 14.66753 14.67104 14.68093 14.68960 14.69067 14.69800 14.70835 14.71483 15.05404 15.06030 15.06247 15.06429 15.06912 15.07149 15.07890 15.08402 15.09378 50.00632 50.01194 50.02076 50.02507 50.03275 50.04177 50.06423 50.08680 50.09206 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 -0.727106 0.302794 0.444109 0.417834 0.291268 0.293410 -0.778176 0.296927 -0.857069 0.420591 0.487251 0.441824 -0.785032 0.499562 -0.844150 0.413956 -0.793021 0.488061 -0.813619 0.428831 0.387855 -0.798129 0.293023 0.493093 -0.803807 0.293468 0.506249 -0.00000 -1.7328 -1.7649 -0.6742 2.5636 -50.7266 -52.2498 -68.1963 1.6503 -11.2399 0.0868 6.3310 4.8077 -11.1387 1.6503 -11.2399 0.0868 -102.0896 -29.7499 2.8241 12.6153 -41.4564 -57.5620 13.4507 21.4179 13.5890 6.5875 -1705.6904 -705.1242 -509.6989 47.5935 -87.7480 -20.8577 -5.5022 -37.3894 32.8818 -425.9203 -305.4413 -220.6918 -77.6087 -51.2082 -10.7281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3506119 RMSD=8.600e-09 Dipole=0.4383011,-0.6290106,-0.6553922 Quadrupole=7.2915631,-10.6427212,3.3511581,-5.7914321,-0.4557759,-0.7193102 PG=C01 [X(H18O9)] 0 2.565618345 -1.3746836108 -0.880816221 0 3.3636425963 -1.646412839 -1.3497368741 0 2.5583951391 -1.8648589798 -0.0262473797 0 -0.4269454928 -1.6581783236 0.2972666485 0 -0.6690034107 1.291306699 -3.1253315854 0 -2.8441050242 1.1657196851 2.0058925488 0 0.2787680929 1.0134265463 1.7495204941 0 0.8535988786 1.2457673677 2.4889296828 0 1.5860573836 1.2419547125 -0.6142065613 0 1.9995691462 0.3613369674 -0.7194786701 0 0.8112199869 1.1504122555 0.92491311 0 0.8110062443 1.2239684148 -1.2136530385 0 -0.7023666184 1.0231863797 -2.1990017645 0 -1.4927316215 1.4703333961 -1.8090753895 0 -0.4199547017 -1.660923868 1.2791806447 0 -0.2196225125 -0.7331729321 1.5196189874 0 -2.3173456432 1.8979264335 1.662341189 0 -1.3848653154 1.5910802316 1.7212783744 0 -0.1714370057 -1.6437274416 -1.5192724039 0 -0.4220627154 -0.7399246012 -1.7978372595 0 0.8017698457 -1.6092488328 -1.4414130261 0 2.1570072177 -2.5987197787 1.5449918339 0 2.1620598013 -3.5620088126 1.4850581343 0 1.20413013 -2.3426639743 1.5211969229 0 -2.8283175045 2.2401628834 -1.0127262033 0 -3.6436306448 1.7647858323 -1.2147405812 0 -2.6816130686 2.1033059665 -0.0470493