Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF52 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4504,-.2704,1.7264;1.9421,.2671,1.0634;2.0547,-.3912,2.4645;-3.303,-.0861,.3941;-1.3515,-1.4521,1.0123;1.3197,-.7387,-1.3158;2.6467,1.4138,-.0413;2.8341,.9835,-.8812;.2284,2.6695,-.3245;-.1325,2.3808,.5496;1.8419,1.9487,-.2094;.1476,3.6284,-.3421;-.6722,-2.1108,1.2585;.128,-1.5738,1.3931;-2.3439,-.0642,.4664;-2.0014,.2187,-.4199;.8139,-1.028,-2.0806;.4059,-1.8756,-1.789;-1.2369,.7828,-1.8158;-.7703,1.5408,-1.4189;-.5263,.1205,-1.9641;-.3562,-3.2837,-1.1382;-.4733,-2.9123,-.2301;-1.2384,-3.2587,-1.5216;-.6723,1.5929,1.9811;.0676,.9607,2.0493;-1.3826,1.0667,1.5681; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211475/Gau-872.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211475/" 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 CONF52 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 2 4 5 5 6 7 7 9 9 9 9 10 13 13 15 15 16 17 17 18 19 19 22 22 25 25 2 3 14 26 7 15 13 15 17 8 11 10 11 12 20 25 14 23 16 27 19 18 21 22 20 21 23 24 26 27 0.985 0.9615 1.8865 1.8794 1.7412 0.962 0.9778 1.7914 0.9615 0.9621 0.9808 0.9888 1.771 0.9624 1.8625 1.7209 0.973 1.7023 0.9914 1.8484 1.6886 0.9847 1.7688 1.7284 0.9746 0.9826 0.9881 0.9623 0.9756 0.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 8 10 10 10 11 11 12 5 5 14 4 4 4 5 5 16 6 6 18 16 16 20 18 18 23 10 10 26 15 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 27 3 14 26 14 26 26 8 11 11 11 12 20 12 20 20 14 23 23 5 16 27 16 27 27 18 21 21 20 21 21 23 24 24 26 27 27 25 105.7548 127.4409 97.2085 119.3037 114.3877 88.1165 109.7606 97.8045 104.7195 98.9887 106.0451 98.4424 118.8922 106.2654 123.2318 103.5539 100.2628 106.5404 123.8877 106.4826 125.2509 107.5817 90.2449 100.2883 103.9708 98.6731 103.0297 98.0459 103.1208 103.8612 95.2815 103.4745 104.3497 96.7159 97.0706 103.4274 163.9151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 7 1 15 17 9 17 13 1 1 13 9 7 1 15 17 9 17 13 1 2 5 10 11 14 16 18 20 21 23 26 2 5 10 11 14 16 18 20 21 23 26 7 15 25 9 13 19 22 19 19 22 25 7 15 25 9 13 19 22 19 19 22 25 6 2 2 5 6 1 1 6 1 6 5 6 2 2 5 6 1 1 6 1 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.2739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.9479 171.6618 169.1767 182.6127 173.0421 175.2373 170.052 174.6497 175.0906 174.1404 171.6363 177.2838 186.3228 176.7369 191.1019 183.5323 177.1607 169.0521 178.9069 183.487 192.8984 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 3 3 14 14 26 26 2 2 3 3 26 26 2 2 3 3 14 14 2 2 2 8 8 8 10 10 11 11 12 12 11 11 12 12 20 20 14 14 14 23 23 23 5 5 14 14 4 4 5 5 27 27 4 5 16 6 6 18 18 6 6 21 21 10 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 25 25 7 7 7 7 7 7 13 13 13 13 13 13 25 25 25 25 25 25 9 9 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 19 19 19 19 19 19 27 27 27 19 19 19 19 22 22 22 22 27 27 8 11 8 11 8 11 5 23 5 23 5 23 10 27 10 27 10 27 10 12 20 10 12 20 16 21 16 21 16 21 26 27 26 27 26 27 4 16 27 4 16 27 18 24 18 24 20 21 20 21 20 21 25 25 25 16 20 16 20 23 24 23 24 15 15 115.3571 -136.5083 -39.4387 68.6959 -128.3837 -20.2491 -70.1152 33.8182 139.8674 -116.1991 24.7042 128.6376 14.4185 111.4962 125.0959 -137.8264 -112.9141 -15.8364 25.0182 137.9376 -75.2609 135.8711 -111.2095 35.5919 2.4973 -100.991 102.9509 -0.5374 -112.0818 144.4298 -13.9396 -117.8329 -138.1011 118.0056 92.8656 -11.0277 -166.3377 68.4879 -31.6672 85.3914 -39.7829 -139.9381 69.7346 -34.6085 -37.0346 -141.3778 121.862 -132.6002 -101.2454 4.2924 -9.3422 96.1956 -162.0456 64.6567 -43.2689 -69.4311 31.2579 36.6914 137.3803 35.7711 141.4052 -65.5673 40.0668 51.5927 -47.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 610.3230801797 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.97D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 85 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00126 0.00186 0.00203 0.00317 0.00388 0.00465 0.00495 0.00562 0.00601 0.00669 0.00732 0.00988 0.00997 0.01192 0.01224 0.01394 0.01523 0.01693 0.01837 0.02036 0.02130 0.02307 0.02830 0.03143 0.03375 0.03656 0.03854 0.04076 0.04217 0.04251 0.04462 0.04629 0.05062 0.05122 0.05233 0.05432 0.05705 0.05993 0.06062 0.06257 0.06369 0.06504 0.06825 0.07011 0.07035 0.07443 0.07618 0.07864 0.08149 0.08410 0.08922 0.09359 0.10090 0.10991 0.13158 0.20143 0.41748 0.45498 0.46314 0.47747 0.48306 0.49266 0.49779 0.50589 0.50989 0.51604 0.52343 0.53745 0.55036 0.55060 0.55323 0.55786 0.60792 0.62085 -8.36850764e-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 1.85816 1.82317 3.45519 3.50706 3.37748 1.82299 1.85013 3.43650 1.84794 1.82403 1.85951 1.86725 3.37248 1.82332 3.52308 3.33300 1.84913 3.30268 1.86900 3.47855 3.30523 1.85483 3.41363 3.41375 1.84662 1.85890 1.86664 1.82349 1.84774 1.84986 1.85962 1.92333 1.76555 2.17530 2.20767 1.47930 2.05143 1.75598 1.85393 1.76710 1.86155 1.75539 2.14761 1.59864 2.25199 1.82011 1.81622 1.84156 2.18437 1.86316 2.18854 1.92343 1.47920 1.77083 1.83557 1.64784 1.86488 1.71342 1.83102 1.81221 1.74400 1.91689 1.83586 1.71538 1.70798 1.81839 2.92391 3.02135 3.00218 2.98495 2.87733 3.06640 2.97387 3.10889 2.98952 3.03122 3.06218 3.02369 2.82090 3.12667 3.29997 3.14516 3.24555 3.20495 3.11683 2.93498 3.05392 3.12057 3.34963 -0.17725 -2.16641 -2.64075 1.65327 2.14998 0.16082 -1.33037 0.54882 2.69361 -1.71038 0.40494 2.28413 -0.07479 1.64017 2.01253 -2.55570 -1.98723 -0.27227 -0.04166 2.01833 -1.79550 -2.19261 -0.13262 2.33673 0.00110 -1.83782 1.76689 -0.07203 -2.11877 2.32550 0.12941 -1.70014 -2.14696 2.30668 1.73700 -0.09255 -2.67883 1.33008 -0.41060 1.70796 -0.56631 -2.30699 0.93933 -1.04195 -0.96065 -2.94192 2.15831 -2.28167 -1.65313 0.19008 -0.14874 1.69447 -2.68868 1.32395 -0.58873 -1.49752 0.26360 0.36089 2.12201 0.92451 2.84312 -0.80148 1.11713 0.67467 -1.08211 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00010 -0.00018 0.00029 -0.00001 0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00005 -0.00042 -0.00000 0.00061 0.00071 0.00003 0.00010 -0.00001 0.00088 0.00006 -0.00000 0.00013 -0.00014 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00008 -0.00010 0.00001 -0.00009 -0.00049 0.00075 0.00001 -0.00007 -0.00010 -0.00004 0.00015 0.00004 0.00047 -0.00010 -0.00016 -0.00022 -0.00002 -0.00044 0.00012 0.00031 0.00002 0.00028 -0.00036 -0.00015 -0.00024 0.00000 -0.00016 -0.00054 0.00018 0.00027 0.00002 0.00065 0.00021 0.00012 -0.00043 0.00005 -0.00002 0.00016 0.00043 -0.00001 -0.00020 0.00029 -0.00005 0.00045 0.00007 -0.00018 0.00009 -0.00032 -0.00016 -0.00008 0.00015 0.00051 -0.00009 -0.00024 0.00001 -0.00021 -0.00039 0.00005 -0.00011 -0.00047 -0.00132 -0.00109 -0.00060 -0.00037 -0.00059 -0.00036 0.00024 -0.00020 0.00100 0.00057 0.00017 -0.00026 -0.00029 -0.00027 0.00008 0.00011 -0.00029 -0.00026 0.00062 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0.00004 -0.00006 -0.00007 0.00008 -0.00004 0.00021 -0.00002 -0.00002 -0.00011 -0.00015 -0.00015 0.00014 0.00005 -0.00002 0.00028 -0.00005 -0.00013 0.00021 -0.00042 -0.00035 -0.00002 0.00004 -0.00006 0.00000 -0.00010 -0.00005 0.00022 0.00027 -0.00009 -0.00003 -0.00000 -0.00010 0.00017 0.00007 0.00025 0.00015 -0.00019 -0.00015 -0.00009 0.00010 0.00014 0.00020 -0.00015 -0.00013 -0.00006 -0.00004 -0.00012 -0.00010 0.00012 0.00008 0.00012 0.00008 0.00009 0.00004 0.00013 0.00013 0.00003 0.00004 0.00005 -0.00005 -0.00008 0.00001 -0.00016 -0.00007 0.00017 0.00010 0.00021 0.00013 0.00016 0.00008 -0.00012 -0.00002 0.00001 0.00001 -0.00021 0.00000 -0.00022 0.00015 0.00006 0.00003 -0.00005 -0.00006 -0.00027 -0.00000 0.00001 -0.00012 0.00010 0.00016 -0.00001 0.00001 0.00007 0.00003 0.00001 0.00003 -0.00003 -0.00036 0.00000 0.00029 0.00052 0.00003 0.00002 -0.00001 0.00093 -0.00001 0.00001 0.00041 -0.00010 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00008 -0.00007 -0.00025 -0.00009 -0.00059 0.00101 0.00005 -0.00031 -0.00002 -0.00006 0.00024 0.00004 0.00037 -0.00010 -0.00019 -0.00019 -0.00001 -0.00040 0.00017 0.00029 0.00007 0.00023 -0.00038 -0.00021 -0.00015 -0.00005 -0.00004 -0.00051 -0.00001 0.00025 0.00001 0.00048 0.00013 0.00014 -0.00020 -0.00006 0.00001 0.00012 0.00041 0.00015 -0.00031 0.00030 -0.00000 0.00039 -0.00000 -0.00010 0.00005 -0.00011 -0.00018 -0.00010 0.00003 0.00036 -0.00024 -0.00010 0.00007 -0.00023 -0.00012 -0.00001 -0.00024 -0.00026 -0.00174 -0.00145 -0.00062 -0.00033 -0.00065 -0.00036 0.00014 -0.00025 0.00122 0.00084 0.00009 -0.00030 -0.00030 -0.00036 0.00025 0.00018 -0.00004 -0.00011 0.00044 0.00063 0.00007 0.00093 0.00113 0.00057 -0.00018 -0.00042 0.00004 -0.00020 -0.00059 -0.00082 0.00015 0.00020 0.00005 0.00010 -0.00003 0.00002 -0.00028 -0.00020 -0.00001 -0.00039 -0.00031 -0.00012 0.00042 0.00001 0.00051 0.00011 -0.00009 -0.00001 -0.00003 0.00005 -0.00027 -0.00019 0.00048 0.00016 0.00059 0.00023 0.00028 0.00011 0.00016 -0.00032 0.00006 -0.00008 0.00030 -0.00017 0.00006 1.85816 1.82318 3.45507 3.50717 3.37764 1.82297 1.85015 3.43656 1.84797 1.82404 1.85954 1.86722 3.37213 1.82332 3.52337 3.33352 1.84916 3.30270 1.86898 3.47948 3.30522 1.85484 3.41404 3.41365 1.84662 1.85886 1.86663 1.82347 1.84773 1.84979 1.85955 1.92308 1.76546 2.17471 2.20868 1.47935 2.05112 1.75597 1.85387 1.76734 1.86159 1.75576 2.14751 1.59845 2.25181 1.82010 1.81582 1.84173 2.18466 1.86323 2.18877 1.92305 1.47899 1.77068 1.83552 1.64781 1.86437 1.71341 1.83127 1.81222 1.74448 1.91702 1.83601 1.71517 1.70792 1.81840 2.92403 3.02175 3.00233 2.98465 2.87763 3.06639 2.97426 3.10888 2.98942 3.03127 3.06207 3.02351 2.82081 3.12670 3.30033 3.14491 3.24545 3.20502 3.11659 2.93486 3.05392 3.12034 3.34937 -0.17899 -2.16786 -2.64137 1.65294 2.14933 0.16046 -1.33024 0.54858 2.69483 -1.70954 0.40502 2.28384 -0.07508 1.63981 2.01278 -2.55552 -1.98727 -0.27238 -0.04122 2.01897 -1.79543 -2.19168 -0.13149 2.33729 0.00092 -1.83824 1.76692 -0.07223 -2.11936 2.32467 0.12956 -1.69994 -2.14691 2.30677 1.73697 -0.09253 -2.67911 1.32988 -0.41061 1.70758 -0.56662 -2.30711 0.93975 -1.04193 -0.96013 -2.94182 2.15822 -2.28168 -1.65316 0.19013 -0.14900 1.69429 -2.68820 1.32411 -0.58814 -1.49728 0.26387 0.36101 2.12217 0.92420 2.84318 -0.80156 1.11743 0.67450 -1.08205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001487 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.077848e-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 2 4 5 5 6 7 7 9 9 9 9 10 13 13 15 15 16 17 17 18 19 19 22 22 25 25 2 3 14 26 7 15 13 15 17 8 11 10 11 12 20 25 14 23 16 27 19 18 21 22 20 21 23 24 26 27 0.9833 0.9648 1.8284 1.8559 1.7873 0.9647 0.979 1.8185 0.9779 0.9652 0.984 0.9881 1.7846 0.9649 1.8643 1.7638 0.9785 1.7477 0.989 1.8408 1.7491 0.9815 1.8064 1.8065 0.9772 0.9837 0.9878 0.9649 0.9778 0.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 8 10 10 10 11 11 12 5 5 14 4 4 4 5 5 16 6 6 18 16 16 20 18 18 23 10 10 26 15 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 27 3 14 26 14 26 26 8 11 11 11 12 20 12 20 20 14 23 23 5 16 27 16 27 27 18 21 21 20 21 21 23 24 24 26 27 27 25 106.5481 110.1988 101.1584 124.6354 126.4901 84.7576 117.5384 100.6105 106.2225 101.2475 106.6588 100.5764 123.0487 91.5955 129.0297 104.2844 104.0618 105.5136 125.155 106.7512 125.3939 110.2043 84.7519 101.4612 105.1702 94.4144 106.8499 98.1718 104.91 103.8319 99.9238 109.8294 105.1873 98.2838 97.8601 104.1859 167.5276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 7 1 15 17 9 17 13 1 1 13 9 7 1 15 17 9 17 13 2 5 10 11 14 16 18 20 21 23 26 2 5 10 11 14 16 18 20 21 23 7 15 25 9 13 19 22 19 19 22 25 7 15 25 9 13 19 22 19 19 22 6 2 2 5 6 1 1 6 1 6 5 6 2 2 5 6 1 1 6 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0125 171.0252 164.8587 175.6917 170.39 178.1261 171.287 173.6763 175.45 173.2449 161.6258 179.1448 189.0743 180.2042 185.9561 183.6302 178.5809 168.1618 174.9768 178.7956 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 3 3 14 14 26 26 2 2 3 3 26 26 2 2 3 3 14 14 2 2 2 8 8 8 10 10 11 11 12 12 11 11 12 12 20 20 14 14 14 23 23 23 5 5 14 14 4 4 5 5 27 27 4 5 16 6 6 18 18 6 6 21 21 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 25 7 7 7 7 7 7 13 13 13 13 13 13 25 25 25 25 25 25 9 9 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 19 19 19 19 19 19 27 27 27 19 19 19 19 22 22 22 22 27 8 11 8 11 8 11 5 23 5 23 5 23 10 27 10 27 10 27 10 12 20 10 12 20 16 21 16 21 16 21 26 27 26 27 26 27 4 16 27 4 16 27 18 24 18 24 20 21 20 21 20 21 25 25 25 16 20 16 20 23 24 23 24 15 -10.1558 -124.1264 -151.3039 94.7256 123.185 9.2144 -76.2248 31.4453 154.3325 -97.9974 23.2011 130.8712 -4.285 93.9748 115.3093 -146.4309 -113.8598 -15.6 -2.387 115.642 -102.8749 -125.6274 -7.5984 133.8847 0.0628 -105.2993 101.2351 -4.127 -121.3968 133.2411 7.4147 -97.4108 -123.0116 132.1629 99.5228 -5.3027 -153.4857 76.2077 -23.5258 97.8592 -32.4474 -132.1809 53.8197 -59.6991 -55.0411 -168.5599 123.6618 -130.7302 -94.7175 10.8906 -8.5219 97.0861 -154.0499 75.8565 -33.7316 -85.8013 15.103 20.6777 121.582 52.9708 162.899 -45.9212 64.007 38.6557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263916865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4504,-.2704,1.7264;1.9421,.2671,1.0634;2.0548,-.3912,2.4645;-3.303,-.0861,.3941;-1.3515,-1.4521,1.0123;1.3197,-.7387,-1.3158;2.6467,1.4138,-.0413;2.8341,.9835,-.8812;.2284,2.6695,-.3245;-.1325,2.3808,.5496;1.8419,1.9487,-.2094;.1476,3.6283,-.3421;-.6722,-2.1108,1.2585;.128,-1.5738,1.3931;-2.3439,-.0642,.4664;-2.0014,.2187,-.4199;.8139,-1.028,-2.0806;.4059,-1.8756,-1.789;-1.2369,.7828,-1.8158;-.7703,1.5408,-1.4189;-.5263,.1205,-1.9641;-.3562,-3.2838,-1.1382;-.4733,-2.9123,-.2301;-1.2384,-3.2587,-1.5216;-.6723,1.5929,1.9811;.0676,.9607,2.0493;-1.3826,1.0667,1.5681; 0.000000 0.985036 0.000000 0.961505 1.552131 0.000000 4.939989 5.299326 5.751900 0.000000 3.123647 3.715617 3.851877 2.460919 0.000000 3.080839 2.656946 3.866702 4.971762 3.614413 0.000000 2.718975 1.741238 3.144450 6.151260 5.030839 2.831728 0.000000 3.207297 2.256182 3.700105 6.358753 5.199673 2.334170 0.962115 0.000000 3.787179 3.261054 4.525687 4.536494 4.611959 3.713391 2.739580 3.153109 0.000000 3.304427 3.005907 4.016782 4.020081 4.048520 3.914037 3.001402 3.577754 0.988802 0.000000 2.970727 2.111352 3.559499 5.565450 4.822417 2.952785 0.980846 1.538597 1.770961 2.158986 0.000000 4.601768 4.061211 5.260285 5.122990 5.467359 4.625255 3.352645 3.808283 0.962416 1.558854 2.389467 0.000000 2.848059 3.539321 3.442020 3.430392 0.977781 3.532319 5.012766 5.142692 5.115477 4.579068 4.995508 6.014284 0.000000 1.886454 2.605455 2.501743 3.870733 1.532576 3.074980 4.162619 4.362936 4.578813 4.051875 4.232425 5.483905 0.973031 0.000000 4.003401 4.340035 4.842265 0.961990 1.791372 4.129552 5.229629 5.452124 3.836054 3.297737 4.693593 4.527263 2.758754 3.041049 0.000000 4.094035 4.213501 5.014379 1.565066 2.294503 3.570564 4.814262 4.917323 3.314767 3.017859 4.220035 4.031164 3.163904 3.321770 0.991380 0.000000 3.933524 3.582540 4.754232 4.894868 3.799258 0.961489 3.671600 3.092922 4.135011 4.408358 3.663222 5.014813 3.811867 3.582545 4.169878 3.498301 0.000000 4.003246 3.884174 4.797296 4.660934 3.333946 1.533409 4.346920 3.859333 4.778475 4.886263 4.379758 5.696796 3.241177 3.208453 3.991218 3.472138 0.984738 0.000000 4.569244 4.319842 5.525708 3.147608 3.606317 3.016730 4.316149 4.181657 2.816119 3.060781 3.663156 3.490828 4.259457 4.208688 2.674221 1.688603 2.748563 3.125089 0.000000 4.255051 3.891165 5.176329 3.514002 3.899460 3.094318 3.686468 3.686645 1.862535 2.233279 2.907414 2.521903 4.529084 4.291278 2.933744 2.064423 3.089726 3.632097 0.974572 0.000000 4.204794 3.908961 5.151294 3.648759 3.465896 2.136868 3.929131 3.634541 3.123339 3.403345 3.468420 3.923046 3.922376 3.816969 3.040572 2.137782 1.768846 2.209965 0.982574 1.540800 0.000000 4.533232 4.768371 5.211387 4.610471 2.995013 3.052453 5.682254 5.334203 6.036958 5.914852 5.750914 6.976011 2.686973 3.092856 4.109902 3.935683 2.710250 1.728431 4.215602 4.850435 3.507114 0.000000 3.808955 4.197073 4.472952 4.047770 2.108800 3.019617 5.337184 5.151717 5.626524 5.361039 5.384240 6.571018 1.702316 2.188105 3.477971 3.489178 2.937965 2.068387 4.092834 4.618659 3.493924 0.988099 0.000000 5.168144 5.406381 5.912394 4.242417 3.114055 3.596764 6.254463 5.915407 6.223194 6.108749 6.190929 7.123482 3.060638 3.633401 3.921658 3.726683 3.082245 2.165297 4.052177 4.823394 3.481635 0.962260 1.540642 0.000000 2.835947 3.071643 3.406907 3.501098 3.266747 4.502659 3.890817 4.567183 2.699326 1.720863 3.353574 3.195722 3.773500 3.318726 2.799029 3.069189 5.057220 5.235148 3.923225 3.401883 4.213555 5.797541 5.022522 6.010629 0.000000 1.879374 2.228661 2.439018 3.898162 2.985051 3.972351 3.350859 4.030158 2.929334 2.075037 3.037498 3.583517 3.256758 2.618721 3.061247 3.305795 4.644136 4.784515 4.083169 3.614882 4.143193 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0.6498069 0.6033039 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= 2.38D-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 1.34076516e+00 4.23198506e-01 -2.49883829e-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 -0.003830477 -0.001018259 -0.000958603 0.001051528 0.000576420 -0.000590913 0.002122585 -0.000812908 0.002777275 -0.002788249 -0.000206286 0.000067030 -0.002012428 0.002082272 -0.000405682 0.003262709 0.001871935 0.003368257 0.001247215 -0.000193694 0.001459215 0.001690889 -0.001430226 -0.002882113 0.000151031 -0.000987075 -0.001661403 -0.000342933 -0.000004980 0.000961244 -0.002212133 0.001480368 -0.000399686 -0.000015948 0.002910147 -0.000536362 0.000074609 -0.002683205 0.001377049 0.002978876 0.002412795 0.001109595 0.000894380 -0.000400662 0.002211345 -0.000489236 0.000367712 -0.000815816 -0.000428448 0.000846775 -0.003616797 -0.000357583 -0.001789941 0.000162359 -0.001963430 -0.000095122 -0.001757221 0.001733870 0.002635547 0.001199592 0.000969769 -0.000878626 -0.000805676 0.001936074 -0.002071502 -0.001089697 -0.000164497 0.000406208 0.001771269 -0.003049542 -0.001026915 -0.001802997 -0.000445726 0.001986263 0.001457437 0.002367104 -0.002247943 0.000436073 -0.002380007 -0.001729098 -0.001034773 0.003830477 0.001699164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330355377735 -688.330355777081 -0.000000399346 -688.330355772100 0.000000004980 -688.330355784435 -0.000000012335 -688.330355784531 -0.000000000096 -688.330355785 5 6.859639334571e+02 -2.851433653657e+03 8.651301878595e+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) PT30831.300S Sat Oct 1 07:39:33 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 -0.755218 0.399117 0.333546 0.345851 0.380166 0.292343 -0.682216 0.304225 -0.769321 0.410859 0.399473 0.344239 -0.745919 0.381738 -0.781306 0.422809 -0.719145 0.427540 -0.774110 0.374056 0.406938 -0.752875 0.423370 0.311745 -0.717579 0.366964 0.372710 -0.00000 -19.13274 -19.13039 -19.13012 -19.12752 -19.11961 -19.11573 -19.11325 -19.11309 -19.11007 -1.03095 -1.02039 -1.01861 -1.01388 -1.01059 -1.00306 -0.99926 -0.99230 -0.98830 -0.55144 -0.54230 -0.53775 -0.53334 -0.52818 -0.52547 -0.52221 -0.52150 -0.51880 -0.44793 -0.43056 -0.41554 -0.40692 -0.40205 -0.39330 -0.38473 -0.38147 -0.36550 -0.33412 -0.33050 -0.32769 -0.32538 -0.32087 -0.31891 -0.31755 -0.31428 -0.31091 0.00457 0.04136 0.04680 0.05243 0.07246 0.08686 0.09663 0.10063 0.10492 0.11874 0.12412 0.13432 0.13968 0.14150 0.14880 0.15425 0.15542 0.16678 0.17739 0.18646 0.19188 0.20046 0.20527 0.20861 0.21318 0.21871 0.23058 0.23515 0.23756 0.24077 0.24773 0.25727 0.25774 0.26763 0.26796 0.27016 0.27646 0.28203 0.29007 0.29366 0.29573 0.29737 0.30056 0.30262 0.31787 0.34641 0.38081 0.41263 0.42580 0.44260 0.46617 0.47814 0.49697 0.50562 0.51607 0.52883 0.53399 0.54605 0.56533 0.57009 0.57228 0.57818 0.58473 0.58789 0.61094 0.62044 0.62679 0.64336 0.65834 0.66458 0.67659 0.68102 0.93008 0.93935 0.95313 0.97016 0.97945 0.98441 0.99984 1.00820 1.02058 1.02363 1.02961 1.03991 1.05099 1.05437 1.05992 1.06133 1.06677 1.07540 1.08445 1.09096 1.09815 1.11160 1.11631 1.12191 1.13755 1.14492 1.17159 1.21829 1.24879 1.25562 1.26665 1.27454 1.28354 1.29291 1.29965 1.32689 1.33834 1.34288 1.35333 1.38044 1.38177 1.39977 1.41157 1.42444 1.43115 1.43758 1.46142 1.46784 1.48160 1.50154 1.50946 1.52552 1.54267 1.55320 1.58903 1.59939 1.60738 1.61634 1.62705 1.65710 1.67161 1.70192 1.70811 1.72175 1.74783 1.75913 1.77742 1.78202 1.80495 1.81965 1.84343 1.84651 2.03150 2.03431 2.04648 2.05167 2.06049 2.15905 2.21008 2.24868 2.27688 2.31952 2.32377 2.36878 2.37367 2.37513 2.39720 2.41255 2.43263 2.45527 2.53573 2.54299 2.56015 2.58134 2.59621 2.67194 2.68440 2.69301 2.70713 2.72388 2.74858 2.75371 2.77509 2.79767 2.81809 2.83775 2.85074 2.86361 3.06394 3.06848 3.07605 3.09054 3.09812 3.10177 3.10981 3.11928 3.12471 3.12973 3.14541 3.15271 3.15613 3.16330 3.17432 3.18455 3.19567 3.20908 3.28622 3.30713 3.31370 3.32233 3.32998 3.34140 3.34966 3.36371 3.40928 3.69820 3.70246 3.70666 3.71613 3.72354 3.72743 3.73963 3.74796 3.75883 3.90172 3.90957 3.91518 3.91709 3.93327 3.94251 3.95372 3.95971 3.96454 5.00321 5.01072 5.01245 5.01368 5.03096 5.04111 5.05083 5.05603 5.07584 5.36823 5.37933 5.40745 5.42886 5.44215 5.45456 5.47770 5.49854 5.55800 5.64281 5.65385 5.66497 5.66852 5.67708 5.69337 5.73511 5.74882 5.78696 49.88089 49.90974 49.91668 49.92270 49.92785 49.93128 49.94002 49.95265 49.97638 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 -0.755474 0.395225 0.361683 0.355683 0.380147 0.365623 -0.718120 0.348130 -0.769153 0.402326 0.397585 0.358524 -0.752452 0.376246 -0.774349 0.409204 -0.786153 0.415905 -0.755324 0.366267 0.388767 -0.753462 0.415310 0.315316 -0.732183 0.371732 0.372996 -0.00000 2.18963996e+00 -5.90541240e-02 1.25465205e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5655 -0.1501 3.1890 6.4162 -62.0733 -74.6621 -43.6969 -12.6881 12.1935 -12.2765 -1.9292 -14.5180 16.4472 -12.6881 12.1935 -12.2765 43.6484 -3.7915 48.4275 29.2530 -33.9885 -28.1774 9.1858 30.8851 19.3182 -4.5459 -1021.4821 -982.6221 -499.4120 -130.4704 116.6178 -67.9646 -74.9009 51.8643 -90.6134 -401.6424 -301.5272 -189.8268 -5.8639 25.2317 -6.7439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3303558 8.779E-9 9.716E-6 15.875922,-0.5206456,-15.3552765,10.3425749,6.0631579,-0.8610604 C01 [X(H18O9)] 1.2319856 1.9232294 1.0749709 0.000001589 -0.000004202 0.000014493 0.000000813 0.000002920 -0.000002564 0.000004522 0.000000223 -0.000000135 0.000003936 -0.000003438 0.000001825 0.000007492 0.000004475 -0.000008463 0.000012337 0.000000330 0.000004624 -0.000006788 -0.000001937 0.000006923 0.000000389 0.000007191 0.000002414 0.000001907 -0.000010398 -0.000002456 -0.000017221 0.000006613 0.000002877 -0.000000837 0.000009998 -0.000012641 0.000000357 0.000001456 -0.000005653 -0.000000889 -0.000009123 0.000009750 0.000007142 0.000003550 0.000000974 -0.000032938 -0.000005567 -0.000023629 0.000015311 -0.000005903 0.000007905 0.000011031 -0.000001679 -0.000011727 0.000000027 -0.000003625 0.000006206 -0.000002050 -0.000022759 -0.000009382 0.000002238 0.000005580 0.000012763 -0.000018653 0.000011576 0.000000020 -0.000009001 0.000001654 0.000012362 0.000008741 0.000001136 -0.000004780 0.000014252 0.000000410 -0.000004373 0.000000142 -0.000022783 -0.000002513 -0.000015419 0.000008369 -0.000002135 0.000011571 0.000025932 0.000007314 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3932,-.304,1.9564;1.8118,.0037,1.1215;2.1114,-.4715,2.5784;-3.4047,.0111,.4467;-1.3981,-1.3605,1.0385;1.32,-.3745,-1.7275;2.1744,.6918,-.4877;3.0767,.993,-.6512;.2728,2.6628,-.282;-.0885,2.3998,.5992;1.6137,1.5002,-.4696;.4049,3.6182,-.2528;-.7309,-2.018,1.3231;.0412,-1.4789,1.589;-2.4402,.0159,.4671;-2.1378,.3272,-.4216;.7245,-.8435,-2.3453;.5002,-1.6866,-1.8956;-1.3397,.9563,-1.8451;-.8213,1.663,-1.4129;-.6655,.2787,-2.0775;.0596,-3.1992,-1.0117;-.2579,-2.8123,-.1601;-.721,-3.5983,-1.4147;-.7059,1.5713,2.0286;.0296,.9394,2.1539;-1.4027,1.0441,1.5873; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF52 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3932,-.304,1.9564;1.8118,.0037,1.1215;2.1114,-.4715,2.5784;-3.4047,.0111,.4467;-1.3981,-1.3605,1.0385;1.32,-.3745,-1.7275;2.1744,.6918,-.4877;3.0767,.993,-.6512;.2728,2.6628,-.282;-.0885,2.3998,.5992;1.6137,1.5002,-.4696;.4049,3.6182,-.2528;-.7309,-2.018,1.3231;.0412,-1.4789,1.589;-2.4402,.0159,.4671;-2.1378,.3272,-.4216;.7245,-.8435,-2.3453;.5002,-1.6866,-1.8956;-1.3397,.9563,-1.8451;-.8213,1.663,-1.4129;-.6655,.2787,-2.0775;.0596,-3.1992,-1.0117;-.2579,-2.8123,-.1601;-.721,-3.5983,-1.4147;-.7059,1.5713,2.0286;.0296,.9394,2.1539;-1.4027,1.0441,1.5873; Optimization 9Agua-solo CONF52 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/CONF52/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 2 4 5 5 6 7 7 9 9 9 9 10 13 13 15 15 16 17 17 18 19 19 22 22 25 25 2 3 14 26 7 15 13 15 17 8 11 10 11 12 20 25 14 23 16 27 19 18 21 22 20 21 23 24 26 27 0.9833 0.9648 1.8284 1.8559 1.7873 0.9647 0.979 1.8185 0.9779 0.9652 0.984 0.9881 1.7846 0.9649 1.8643 1.7638 0.9785 1.7477 0.989 1.8408 1.7491 0.9815 1.8064 1.8065 0.9772 0.9837 0.9878 0.9649 0.9778 0.9789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 2 2 8 10 10 10 11 11 12 5 5 14 4 4 4 5 5 16 6 6 18 16 16 20 18 18 23 10 10 26 15 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 27 3 14 26 14 26 26 8 11 11 11 12 20 12 20 20 14 23 23 5 16 27 16 27 27 18 21 21 20 21 21 23 24 24 26 27 27 25 106.5481 110.1988 101.1584 124.6354 126.4901 84.7576 117.5384 100.6105 106.2225 101.2475 106.6588 100.5764 123.0487 91.5955 129.0297 104.2844 104.0618 105.5136 125.155 106.7512 125.3939 110.2043 84.7519 101.4612 105.1702 94.4144 106.8499 98.1718 104.91 103.8319 99.9238 109.8294 105.1873 98.2838 97.8601 104.1859 167.5276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 7 1 15 17 9 17 13 1 1 13 9 7 1 15 17 9 17 13 1 2 5 10 11 14 16 18 20 21 23 26 2 5 10 11 14 16 18 20 21 23 26 7 15 25 9 13 19 22 19 19 22 25 7 15 25 9 13 19 22 19 19 22 25 6 2 2 5 6 1 1 6 1 6 5 6 2 2 5 6 1 1 6 1 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.1104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0125 171.0252 164.8587 175.6917 170.39 178.1261 171.287 173.6763 175.45 173.2449 161.6258 179.1448 189.0743 180.2042 185.9561 183.6302 178.5809 168.1618 174.9768 178.7956 191.9198 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 3 3 14 14 26 26 2 2 3 3 26 26 2 2 3 3 14 14 2 2 2 8 8 8 10 10 11 11 12 12 11 11 12 12 20 20 14 14 14 23 23 23 5 5 14 14 4 4 5 5 27 27 4 5 16 6 6 18 18 6 6 21 21 10 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 25 25 7 7 7 7 7 7 13 13 13 13 13 13 25 25 25 25 25 25 9 9 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 19 19 19 19 19 19 27 27 27 19 19 19 19 22 22 22 22 27 27 8 11 8 11 8 11 5 23 5 23 5 23 10 27 10 27 10 27 10 12 20 10 12 20 16 21 16 21 16 21 26 27 26 27 26 27 4 16 27 4 16 27 18 24 18 24 20 21 20 21 20 21 25 25 25 16 20 16 20 23 24 23 24 15 15 -10.1558 -124.1264 -151.3039 94.7256 123.185 9.2144 -76.2248 31.4453 154.3325 -97.9974 23.2011 130.8712 -4.285 93.9748 115.3093 -146.4309 -113.8598 -15.6 -2.387 115.642 -102.8749 -125.6274 -7.5984 133.8847 0.0628 -105.2993 101.2351 -4.127 -121.3968 133.2411 7.4147 -97.4108 -123.0116 132.1629 99.5228 -5.3027 -153.4857 76.2077 -23.5258 97.8592 -32.4474 -132.1809 53.8197 -59.6991 -55.0411 -168.5599 123.6618 -130.7302 -94.7175 10.8906 -8.5219 97.0861 -154.0499 75.8565 -33.7316 -85.8013 15.103 20.6777 121.582 52.9708 162.899 -45.9212 64.007 38.6557 -62.0004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00067 0.00082 0.00094 0.00116 0.00145 0.00175 0.00206 0.00251 0.00333 0.00364 0.00433 0.00438 0.00508 0.00531 0.00563 0.00609 0.00666 0.00740 0.00780 0.00864 0.00887 0.00931 0.00945 0.00969 0.00992 0.01056 0.01082 0.01120 0.01172 0.01221 0.01261 0.01289 0.01357 0.01460 0.01480 0.01503 0.01555 0.01649 0.01681 0.01718 0.01746 0.01781 0.01954 0.02092 0.02774 0.03703 0.03899 0.04114 0.04366 0.04702 0.05096 0.05448 0.05807 0.06538 0.07644 0.17080 0.35609 0.38553 0.41747 0.42892 0.43487 0.44106 0.44644 0.45046 0.45305 0.45657 0.46684 0.47133 0.49665 0.52690 0.52694 0.52731 0.52757 0.52842 Angle between quadratic step and forces= 64.08 degrees. 1 2 0.00073842 0.00000042 0.00000043 0.00000014 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 1.85816 1.82317 3.45519 3.50706 3.37748 1.82299 1.85013 3.43650 1.84794 1.82403 1.85951 1.86725 3.37248 1.82332 3.52308 3.33300 1.84913 3.30268 1.86900 3.47855 3.30523 1.85483 3.41363 3.41375 1.84662 1.85890 1.86664 1.82349 1.84774 1.84986 1.85962 1.92333 1.76555 2.17530 2.20767 1.47930 2.05143 1.75598 1.85393 1.76710 1.86155 1.75539 2.14761 1.59864 2.25199 1.82011 1.81622 1.84156 2.18437 1.86316 2.18854 1.92343 1.47920 1.77083 1.83557 1.64784 1.86488 1.71342 1.83102 1.81221 1.74400 1.91689 1.83586 1.71538 1.70798 1.81839 2.92391 3.02135 3.00218 2.98495 2.87733 3.06640 2.97387 3.10889 2.98952 3.03122 3.06218 3.02369 2.82090 3.12667 3.29997 3.14516 3.24555 3.20495 3.11683 2.93498 3.05392 3.12057 3.34963 -0.17725 -2.16641 -2.64075 1.65327 2.14998 0.16082 -1.33037 0.54882 2.69361 -1.71038 0.40494 2.28413 -0.07479 1.64017 2.01253 -2.55570 -1.98723 -0.27227 -0.04166 2.01833 -1.79550 -2.19261 -0.13262 2.33673 0.00110 -1.83782 1.76689 -0.07203 -2.11877 2.32550 0.12941 -1.70014 -2.14696 2.30668 1.73700 -0.09255 -2.67883 1.33008 -0.41060 1.70796 -0.56631 -2.30699 0.93933 -1.04195 -0.96065 -2.94192 2.15831 -2.28167 -1.65313 0.19008 -0.14874 1.69447 -2.68868 1.32395 -0.58873 -1.49752 0.26360 0.36089 2.12201 0.92451 2.84312 -0.80148 1.11713 0.67467 -1.08211 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00028 0.00111 0.00008 -0.00002 0.00000 0.00015 0.00001 0.00001 0.00003 -0.00002 -0.00046 0.00000 -0.00068 0.00039 0.00003 0.00012 -0.00002 0.00136 -0.00023 0.00003 0.00123 -0.00020 0.00005 -0.00009 -0.00002 -0.00001 -0.00008 -0.00009 -0.00006 -0.00052 -0.00033 -0.00070 0.00209 -0.00053 -0.00055 0.00026 -0.00005 0.00058 0.00011 0.00048 -0.00061 0.00005 -0.00025 0.00006 -0.00037 -0.00015 0.00066 0.00008 0.00045 -0.00087 -0.00050 -0.00008 -0.00012 -0.00001 -0.00135 -0.00043 0.00086 -0.00003 0.00066 -0.00044 0.00011 0.00040 -0.00033 0.00013 -0.00012 0.00054 0.00066 -0.00072 0.00006 0.00021 0.00049 0.00010 0.00012 -0.00027 0.00010 0.00041 0.00019 -0.00009 0.00048 -0.00033 -0.00016 0.00027 -0.00000 0.00042 -0.00014 -0.00025 0.00016 -0.00273 -0.00259 -0.00104 -0.00090 -0.00044 -0.00030 0.00058 0.00020 0.00210 0.00173 0.00011 -0.00027 -0.00017 -0.00045 0.00058 0.00030 0.00036 0.00008 0.00078 0.00109 0.00028 0.00143 0.00174 0.00093 -0.00032 -0.00118 0.00027 -0.00059 -0.00105 -0.00191 -0.00050 -0.00060 -0.00020 -0.00030 -0.00041 -0.00051 -0.00064 -0.00023 -0.00009 -0.00051 -0.00010 0.00004 0.00027 0.00039 0.00037 0.00049 0.00026 0.00028 0.00039 0.00041 -0.00018 -0.00016 -0.00119 -0.00184 -0.00087 0.00033 -0.00002 0.00000 -0.00035 -0.00057 -0.00028 -0.00014 0.00015 0.00176 0.00141 0.00002 0.00001 -0.00028 0.00111 0.00008 -0.00002 0.00000 0.00015 0.00001 0.00001 0.00003 -0.00002 -0.00046 0.00000 -0.00068 0.00039 0.00003 0.00012 -0.00002 0.00136 -0.00023 0.00003 0.00123 -0.00020 0.00005 -0.00009 -0.00002 -0.00001 -0.00008 -0.00009 -0.00006 -0.00052 -0.00033 -0.00070 0.00209 -0.00053 -0.00055 0.00026 -0.00005 0.00058 0.00011 0.00048 -0.00061 0.00005 -0.00025 0.00006 -0.00037 -0.00015 0.00066 0.00008 0.00045 -0.00087 -0.00050 -0.00009 -0.00012 -0.00001 -0.00135 -0.00043 0.00086 -0.00003 0.00066 -0.00044 0.00011 0.00040 -0.00033 0.00013 -0.00012 0.00054 0.00066 -0.00072 0.00006 0.00021 0.00049 0.00010 0.00012 -0.00027 0.00010 0.00041 0.00019 -0.00009 0.00048 -0.00033 -0.00016 0.00027 -0.00000 0.00042 -0.00014 -0.00025 0.00016 -0.00273 -0.00259 -0.00104 -0.00090 -0.00044 -0.00030 0.00058 0.00020 0.00210 0.00173 0.00011 -0.00027 -0.00017 -0.00045 0.00058 0.00030 0.00036 0.00008 0.00078 0.00109 0.00028 0.00143 0.00174 0.00093 -0.00032 -0.00118 0.00027 -0.00059 -0.00105 -0.00191 -0.00050 -0.00060 -0.00020 -0.00030 -0.00041 -0.00051 -0.00064 -0.00023 -0.00009 -0.00051 -0.00010 0.00004 0.00027 0.00039 0.00037 0.00049 0.00026 0.00028 0.00039 0.00041 -0.00018 -0.00016 -0.00119 -0.00184 -0.00087 0.00033 -0.00002 0.00000 -0.00035 -0.00057 -0.00028 -0.00014 0.00015 0.00176 0.00141 1.85818 1.82318 3.45491 3.50818 3.37757 1.82297 1.85013 3.43665 1.84795 1.82404 1.85954 1.86723 3.37202 1.82332 3.52240 3.33339 1.84917 3.30280 1.86898 3.47991 3.30500 1.85486 3.41486 3.41355 1.84667 1.85881 1.86662 1.82347 1.84766 1.84977 1.85956 1.92281 1.76522 2.17460 2.20976 1.47877 2.05088 1.75624 1.85388 1.76768 1.86165 1.75587 2.14700 1.59870 2.25174 1.82016 1.81585 1.84141 2.18502 1.86324 2.18899 1.92256 1.47870 1.77075 1.83544 1.64783 1.86354 1.71299 1.83188 1.81218 1.74466 1.91644 1.83598 1.71578 1.70765 1.81852 2.92379 3.02189 3.00285 2.98423 2.87739 3.06661 2.97436 3.10899 2.98965 3.03095 3.06228 3.02411 2.82109 3.12658 3.30045 3.14482 3.24539 3.20522 3.11682 2.93540 3.05378 3.12032 3.34979 -0.17998 -2.16900 -2.64179 1.65237 2.14954 0.16052 -1.32980 0.54903 2.69571 -1.70865 0.40504 2.28387 -0.07496 1.63972 2.01311 -2.55540 -1.98687 -0.27219 -0.04088 2.01943 -1.79522 -2.19118 -0.13087 2.33766 0.00077 -1.83900 1.76715 -0.07262 -2.11983 2.32358 0.12891 -1.70074 -2.14715 2.30638 1.73659 -0.09306 -2.67947 1.32985 -0.41070 1.70745 -0.56641 -2.30696 0.93960 -1.04156 -0.96028 -2.94143 2.15856 -2.28139 -1.65274 0.19048 -0.14892 1.69431 -2.68987 1.32210 -0.58960 -1.49718 0.26358 0.36089 2.12165 0.92394 2.84284 -0.80161 1.11729 0.67643 -1.08070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003352 0.000738 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.008738e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.0253083332 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) -0.0260340200 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983294 0.000000 0.964780 1.561430 0.000000 5.039623 5.259953 5.933286 0.000000 3.122506 3.488788 3.934201 2.501564 0.000000 3.685302 2.915836 4.379118 5.215225 4.001456 0.000000 2.752288 1.787288 3.279937 5.697580 4.393632 1.845019 0.000000 3.363913 2.391924 3.675205 6.646664 5.330894 2.472732 0.965235 0.000000 3.881702 3.377772 4.624578 4.592036 4.552283 3.522979 2.746539 3.284316 0.000000 3.368612 3.102429 4.123252 4.089735 4.005965 3.885116 3.036352 3.682598 0.988107 0.000000 3.031327 2.193248 3.664098 5.314280 4.419217 2.276666 0.984009 1.559051 1.784642 2.202091 0.000000 4.608735 4.114903 5.258677 5.292754 5.450299 4.353554 3.427856 3.766847 0.964861 1.566502 2.448269 0.000000 2.801867 3.254718 3.470663 3.469102 0.979048 4.026632 4.366041 5.240394 5.049182 4.522546 4.592258 5.961551 0.000000 1.828409 2.356157 2.505801 3.924183 1.545570 3.722123 3.684350 4.510281 4.550616 4.005042 3.947831 5.431792 0.978518 0.000000 4.124941 4.302105 5.041041 0.964683 1.818516 4.371296 4.760580 5.713327 3.863689 3.351232 4.417602 4.646437 2.791319 3.106546 0.000000 4.303623 4.252707 5.262483 1.568048 2.351068 3.762234 4.328116 5.261902 3.359462 3.088257 3.930978 4.162277 3.244012 3.471703 0.989032 0.000000 4.386660 3.730836 5.128816 5.057252 4.027831 0.977886 2.812479 3.431542 4.093349 4.455332 3.130832 4.938326 4.117662 4.043435 4.320173 3.641990 0.000000 4.188899 3.698751 4.908054 4.859691 3.509874 1.556286 3.231388 3.920092 4.644678 4.823815 3.664615 5.554143 3.462025 3.520826 4.138491 3.631420 0.981536 0.000000 4.848515 4.431734 5.789298 3.226458 3.699523 2.976358 3.776427 4.575087 2.820588 3.102221 3.303132 3.558733 4.388040 4.430582 2.728000 1.749055 2.783924 3.220649 0.000000 4.486056 4.013694 5.393250 3.586109 3.934896 2.972477 3.282342 4.027912 1.864335 2.264585 2.616481 2.583065 4.587304 4.430156 2.977896 2.121315 3.088922 3.633064 0.977188 0.000000 4.566166 4.055429 5.472783 3.734506 3.596352 2.119274 3.280716 4.067990 3.128599 3.463602 3.045050 3.953106 4.104110 4.126974 3.113522 2.216352 1.806414 2.292257 0.983687 1.543424 0.000000 4.355444 4.228402 4.953608 4.943074 3.115940 3.174904 4.459404 5.177546 5.911104 5.827962 4.979310 6.868143 2.733366 3.118205 4.332756 4.196690 2.787482 1.806478 4.463252 4.957573 3.709140 0.000000 3.673866 3.722427 4.311840 4.271048 2.201016 3.299992 4.278097 5.083443 5.502183 5.269833 4.711365 6.465234 1.747701 2.219635 3.626933 3.668647 3.101112 2.203210 4.267559 4.681363 3.660246 0.987786 0.000000 5.165880 5.081544 5.808926 4.867641 3.388845 3.828383 5.258057 6.007102 6.439873 6.358628 5.686728 7.395570 3.161158 3.754324 4.422541 4.289815 3.247225 2.318862 4.616470 5.262170 3.933632 0.964948 1.551211 0.000000 2.815692 3.101463 3.523157 3.495743 3.170972 4.690351 3.924499 4.671683 2.736529 1.763750 3.409838 3.260162 3.658093 3.170995 2.804552 3.098714 5.197022 5.241051 3.973164 3.444667 4.305004 5.708524 4.920111 6.211383 0.000000 1.855858 2.262162 2.550405 3.945981 2.927797 4.296151 3.411643 4.142040 2.993876 2.136309 3.115550 3.620657 3.164597 2.483386 3.130212 3.421400 4.889233 4.849319 4.227004 3.737596 4.338739 5.210517 4.417291 5.821386 0.977783 0.000000 3.125715 3.410570 3.953194 2.525087 2.466384 4.518112 4.150304 5.007856 2.987000 2.131031 3.679344 3.644104 3.145997 2.906890 1.840769 2.256130 4.853168 4.817478 3.434130 3.118012 3.815775 5.186323 4.385812 5.570237 0.978906 1.543844 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:.3486,1.1688,2.1321;.4177,.1879,2.1327;.3897,1.4477,3.0547;.0615,1.8092,-2.8584;-1.017,1.8123,-.6013;-.7766,-1.9936,.6107;.6274,-1.5378,1.7175;.8983,-2.137,2.4241;2.5117,-1.038,-.2171;2.5005,-.0519,-.1541;1.3884,-1.4835,1.0961;3.4391,-1.3038,-.2291;-1.5433,1.9394,.2144;-.9257,1.7111,.9383;.1033,1.417,-1.9781;.1567,.4376,-2.1046;-1.4221,-2.1641,-.1039;-2.1079,-1.4694,-.0017;.3773,-1.2964,-2.0429;1.1947,-1.3135,-1.5076;-.3161,-1.6179,-1.4236;-3.3174,-.1396,.1779;-2.7133,.6419,.1714;-3.8404,-.0617,-.6293;2.0965,1.6597,-.0201;1.5513,1.6127,.7902;1.4425,1.7003,-.7473; 0.7835728 0.6498069 0.6033039 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= 2.38D-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 -688.330355784529 -688.330355785 1 6.859639731730e+02 -2.851433649892e+03 8.651301443786e+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= 3.85D+01 1.25D+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= 1.13D+00 1.49D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.40D-02 1.37D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.66D-05 7.77D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.07D-08 2.31D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.50D-11 7.56D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.79D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.889 -0.339 99.720 0.217 -0.549 98.675 92.348 -0.663 91.391 0.926 -0.963 92.875 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3722.500S Sat Oct 1 07:47:26 2022 -19.13274 -19.13038 -19.13012 -19.12752 -19.11961 -19.11574 -19.11325 -19.11309 -19.11007 -1.03095 -1.02039 -1.01861 -1.01388 -1.01059 -1.00306 -0.99926 -0.99230 -0.98830 -0.55144 -0.54230 -0.53775 -0.53334 -0.52818 -0.52547 -0.52221 -0.52150 -0.51880 -0.44793 -0.43056 -0.41555 -0.40692 -0.40205 -0.39330 -0.38473 -0.38147 -0.36550 -0.33412 -0.33050 -0.32769 -0.32538 -0.32087 -0.31891 -0.31755 -0.31428 -0.31091 0.00457 0.04136 0.04680 0.05243 0.07246 0.08686 0.09663 0.10063 0.10492 0.11874 0.12412 0.13432 0.13968 0.14150 0.14880 0.15425 0.15542 0.16678 0.17739 0.18646 0.19188 0.20046 0.20527 0.20861 0.21318 0.21871 0.23058 0.23515 0.23756 0.24077 0.24773 0.25727 0.25774 0.26763 0.26796 0.27016 0.27646 0.28203 0.29007 0.29366 0.29573 0.29737 0.30056 0.30262 0.31787 0.34641 0.38081 0.41263 0.42580 0.44260 0.46617 0.47814 0.49697 0.50562 0.51607 0.52883 0.53399 0.54605 0.56533 0.57009 0.57228 0.57818 0.58473 0.58789 0.61094 0.62044 0.62679 0.64336 0.65834 0.66458 0.67659 0.68102 0.93008 0.93935 0.95313 0.97016 0.97945 0.98441 0.99984 1.00820 1.02058 1.02363 1.02961 1.03991 1.05099 1.05437 1.05992 1.06133 1.06677 1.07540 1.08445 1.09096 1.09815 1.11160 1.11631 1.12191 1.13755 1.14492 1.17159 1.21829 1.24879 1.25562 1.26665 1.27454 1.28354 1.29291 1.29965 1.32689 1.33834 1.34288 1.35333 1.38044 1.38177 1.39977 1.41157 1.42444 1.43115 1.43758 1.46142 1.46784 1.48160 1.50154 1.50946 1.52552 1.54267 1.55320 1.58903 1.59939 1.60738 1.61634 1.62705 1.65710 1.67161 1.70192 1.70811 1.72175 1.74783 1.75913 1.77742 1.78202 1.80495 1.81965 1.84343 1.84651 2.03150 2.03431 2.04648 2.05167 2.06049 2.15905 2.21008 2.24868 2.27688 2.31952 2.32377 2.36878 2.37367 2.37513 2.39720 2.41255 2.43263 2.45527 2.53573 2.54299 2.56015 2.58134 2.59621 2.67194 2.68440 2.69301 2.70713 2.72388 2.74858 2.75371 2.77509 2.79767 2.81809 2.83775 2.85074 2.86361 3.06394 3.06848 3.07605 3.09054 3.09812 3.10177 3.10981 3.11928 3.12471 3.12973 3.14541 3.15271 3.15613 3.16330 3.17432 3.18455 3.19567 3.20908 3.28622 3.30713 3.31370 3.32233 3.32998 3.34140 3.34966 3.36371 3.40928 3.69820 3.70246 3.70666 3.71613 3.72354 3.72743 3.73963 3.74795 3.75883 3.90172 3.90957 3.91518 3.91709 3.93327 3.94251 3.95372 3.95971 3.96454 5.00321 5.01072 5.01245 5.01368 5.03096 5.04111 5.05083 5.05603 5.07584 5.36823 5.37933 5.40745 5.42886 5.44215 5.45456 5.47770 5.49854 5.55800 5.64281 5.65385 5.66497 5.66852 5.67708 5.69337 5.73510 5.74882 5.78696 49.88089 49.90974 49.91668 49.92270 49.92785 49.93128 49.94002 49.95265 49.97638 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 -0.755474 0.395224 0.361682 0.355683 0.380148 0.365623 -0.718119 0.348130 -0.769155 0.402327 0.397585 0.358525 -0.752453 0.376246 -0.774349 0.409204 -0.786154 0.415906 -0.755324 0.366267 0.388767 -0.753462 0.415310 0.315316 -0.732184 0.371733 0.372996 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 0.001433 0.027596 -0.008302 0.003941 -0.009462 -0.004624 -0.000290 -0.022835 0.012545 -0.00000 2.18963981e+00 -5.90527770e-02 1.25465287e+00 9.98887290e+01 -3.38762360e-01 9.97201729e+01 2.16829981e-01 -5.49049025e-01 9.86753201e+01 -0.0007 0.0005 0.0010 8.1984 10.9252 18.7109 43.3675 50.0892 57.7269 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 43.2194 49.9041 57.6702 65.9887 67.7946 73.7030 80.8752 108.4414 156.0196 169.2189 175.2723 184.7614 190.4587 196.7046 204.9065 210.8888 216.7215 221.7698 228.5253 238.1550 245.2140 254.9818 260.4700 268.2853 268.8074 287.2408 384.8076 423.7621 435.0850 478.9952 496.3354 541.9029 552.1747 570.9838 580.8006 607.0253 618.5756 633.1958 680.8504 691.6148 701.6655 716.1417 737.3089 763.8935 780.7299 825.7941 863.6489 902.3914 1597.6317 1598.9144 1602.7047 1607.9085 1628.0260 1637.2625 1641.4192 1651.6698 1666.8202 3288.9939 3314.4764 3319.3777 3402.4407 3408.6988 3444.0626 3472.2278 3505.9993 3531.9334 3535.3168 3550.8031 3568.1088 3570.8101 3829.2996 3829.8676 3832.4918 3834.0638 3835.7789 5.5407 6.0261 6.3398 6.7222 6.9831 6.8136 6.7336 7.5764 1.7630 2.6513 2.9853 3.7354 4.8120 4.2310 4.7072 2.1942 3.7247 5.5107 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3932,-.304,1.9564;1.8118,.0037,1.1215;2.1114,-.4715,2.5784;-3.4047,.0111,.4467;-1.3981,-1.3605,1.0385;1.32,-.3745,-1.7275;2.1744,.6918,-.4877;3.0767,.993,-.6512;.2728,2.6628,-.282;-.0885,2.3998,.5992;1.6137,1.5002,-.4696;.4049,3.6182,-.2528;-.7309,-2.018,1.3231;.0412,-1.4789,1.589;-2.4402,.0159,.4671;-2.1378,.3272,-.4216;.7245,-.8435,-2.3453;.5002,-1.6866,-1.8956;-1.3397,.9563,-1.8451;-.8213,1.663,-1.4129;-.6655,.2787,-2.0775;.0596,-3.1992,-1.0117;-.2579,-2.8123,-.1601;-.721,-3.5983,-1.4147;-.7059,1.5713,2.0286;.0296,.9394,2.1539;-1.4027,1.0441,1.5873; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3932,-.304,1.9564;1.8118,.0037,1.1215;2.1114,-.4715,2.5784;-3.4047,.0111,.4467;-1.3981,-1.3605,1.0385;1.32,-.3745,-1.7275;2.1744,.6918,-.4877;3.0767,.993,-.6512;.2728,2.6628,-.282;-.0885,2.3998,.5992;1.6137,1.5002,-.4696;.4049,3.6182,-.2528;-.7309,-2.018,1.3231;.0412,-1.4789,1.589;-2.4402,.0159,.4671;-2.1378,.3272,-.4216;.7245,-.8435,-2.3453;.5002,-1.6866,-1.8956;-1.3397,.9563,-1.8451;-.8213,1.663,-1.4129;-.6655,.2787,-2.0775;.0596,-3.1992,-1.0117;-.2579,-2.8123,-.1601;-.721,-3.5983,-1.4147;-.7059,1.5713,2.0286;.0296,.9394,2.1539;-1.4027,1.0441,1.5873; 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 CONF52 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 45 612.0253083332 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) -0.0260340200 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983294 0.000000 0.964780 1.561430 0.000000 5.039623 5.259953 5.933286 0.000000 3.122506 3.488788 3.934201 2.501564 0.000000 3.685302 2.915836 4.379118 5.215225 4.001456 0.000000 2.752288 1.787288 3.279937 5.697580 4.393632 1.845019 0.000000 3.363913 2.391924 3.675205 6.646664 5.330894 2.472732 0.965235 0.000000 3.881702 3.377772 4.624578 4.592036 4.552283 3.522979 2.746539 3.284316 0.000000 3.368612 3.102429 4.123252 4.089735 4.005965 3.885116 3.036352 3.682598 0.988107 0.000000 3.031327 2.193248 3.664098 5.314280 4.419217 2.276666 0.984009 1.559051 1.784642 2.202091 0.000000 4.608735 4.114903 5.258677 5.292754 5.450299 4.353554 3.427856 3.766847 0.964861 1.566502 2.448269 0.000000 2.801867 3.254718 3.470663 3.469102 0.979048 4.026632 4.366041 5.240394 5.049182 4.522546 4.592258 5.961551 0.000000 1.828409 2.356157 2.505801 3.924183 1.545570 3.722123 3.684350 4.510281 4.550616 4.005042 3.947831 5.431792 0.978518 0.000000 4.124941 4.302105 5.041041 0.964683 1.818516 4.371296 4.760580 5.713327 3.863689 3.351232 4.417602 4.646437 2.791319 3.106546 0.000000 4.303623 4.252707 5.262483 1.568048 2.351068 3.762234 4.328116 5.261902 3.359462 3.088257 3.930978 4.162277 3.244012 3.471703 0.989032 0.000000 4.386660 3.730836 5.128816 5.057252 4.027831 0.977886 2.812479 3.431542 4.093349 4.455332 3.130832 4.938326 4.117662 4.043435 4.320173 3.641990 0.000000 4.188899 3.698751 4.908054 4.859691 3.509874 1.556286 3.231388 3.920092 4.644678 4.823815 3.664615 5.554143 3.462025 3.520826 4.138491 3.631420 0.981536 0.000000 4.848515 4.431734 5.789298 3.226458 3.699523 2.976358 3.776427 4.575087 2.820588 3.102221 3.303132 3.558733 4.388040 4.430582 2.728000 1.749055 2.783924 3.220649 0.000000 4.486056 4.013694 5.393250 3.586109 3.934896 2.972477 3.282342 4.027912 1.864335 2.264585 2.616481 2.583065 4.587304 4.430156 2.977896 2.121315 3.088922 3.633064 0.977188 0.000000 4.566166 4.055429 5.472783 3.734506 3.596352 2.119274 3.280716 4.067990 3.128599 3.463602 3.045050 3.953106 4.104110 4.126974 3.113522 2.216352 1.806414 2.292257 0.983687 1.543424 0.000000 4.355444 4.228402 4.953608 4.943074 3.115940 3.174904 4.459404 5.177546 5.911104 5.827962 4.979310 6.868143 2.733366 3.118205 4.332756 4.196690 2.787482 1.806478 4.463252 4.957573 3.709140 0.000000 3.673866 3.722427 4.311840 4.271048 2.201016 3.299992 4.278097 5.083443 5.502183 5.269833 4.711365 6.465234 1.747701 2.219635 3.626933 3.668647 3.101112 2.203210 4.267559 4.681363 3.660246 0.987786 0.000000 5.165880 5.081544 5.808926 4.867641 3.388845 3.828383 5.258057 6.007102 6.439873 6.358628 5.686728 7.395570 3.161158 3.754324 4.422541 4.289815 3.247225 2.318862 4.616470 5.262170 3.933632 0.964948 1.551211 0.000000 2.815692 3.101463 3.523157 3.495743 3.170972 4.690351 3.924499 4.671683 2.736529 1.763750 3.409838 3.260162 3.658093 3.170995 2.804552 3.098714 5.197022 5.241051 3.973164 3.444667 4.305004 5.708524 4.920111 6.211383 0.000000 1.855858 2.262162 2.550405 3.945981 2.927797 4.296151 3.411643 4.142040 2.993876 2.136309 3.115550 3.620657 3.164597 2.483386 3.130212 3.421400 4.889233 4.849319 4.227004 3.737596 4.338739 5.210517 4.417291 5.821386 0.977783 0.000000 3.125715 3.410570 3.953194 2.525087 2.466384 4.518112 4.150304 5.007856 2.987000 2.131031 3.679344 3.644104 3.145997 2.906890 1.840769 2.256130 4.853168 4.817478 3.434130 3.118012 3.815775 5.186323 4.385812 5.570237 0.978906 1.543844 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:.3486,1.1688,2.1321;.4177,.1879,2.1327;.3897,1.4477,3.0547;.0615,1.8092,-2.8584;-1.017,1.8123,-.6013;-.7766,-1.9936,.6107;.6274,-1.5378,1.7175;.8983,-2.137,2.4241;2.5117,-1.038,-.2171;2.5005,-.0519,-.1541;1.3884,-1.4835,1.0961;3.4391,-1.3038,-.2291;-1.5433,1.9394,.2144;-.9257,1.7111,.9383;.1033,1.417,-1.9781;.1567,.4376,-2.1046;-1.4221,-2.1641,-.1039;-2.1079,-1.4694,-.0017;.3773,-1.2964,-2.0429;1.1947,-1.3135,-1.5076;-.3161,-1.6179,-1.4236;-3.3174,-.1396,.1779;-2.7133,.6419,.1714;-3.8404,-.0617,-.6293;2.0965,1.6597,-.0201;1.5513,1.6127,.7902;1.4425,1.7003,-.7473; 0.7835728 0.6498069 0.6033039 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= 2.38D-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 -688.330355784518 -688.330355784516 0.000000000002 -688.330355785 2 6.859639476248e+02 -2.851433606156e+03 8.651301261911e+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. PT98.300S Sat Oct 1 07:47:39 2022 -19.13274 -19.13039 -19.13012 -19.12752 -19.11961 -19.11573 -19.11325 -19.11309 -19.11007 -1.03095 -1.02039 -1.01861 -1.01388 -1.01059 -1.00306 -0.99926 -0.99230 -0.98830 -0.55144 -0.54230 -0.53775 -0.53334 -0.52818 -0.52547 -0.52221 -0.52150 -0.51880 -0.44793 -0.43056 -0.41555 -0.40692 -0.40205 -0.39330 -0.38473 -0.38147 -0.36550 -0.33412 -0.33050 -0.32769 -0.32538 -0.32087 -0.31891 -0.31755 -0.31428 -0.31091 0.00457 0.04136 0.04680 0.05243 0.07246 0.08686 0.09663 0.10063 0.10492 0.11874 0.12412 0.13432 0.13968 0.14150 0.14880 0.15425 0.15542 0.16678 0.17739 0.18646 0.19188 0.20046 0.20527 0.20861 0.21318 0.21871 0.23058 0.23515 0.23756 0.24077 0.24773 0.25727 0.25774 0.26763 0.26796 0.27016 0.27646 0.28203 0.29007 0.29366 0.29573 0.29737 0.30056 0.30262 0.31787 0.34641 0.38081 0.41263 0.42580 0.44260 0.46617 0.47814 0.49697 0.50562 0.51607 0.52883 0.53399 0.54605 0.56533 0.57009 0.57228 0.57818 0.58473 0.58789 0.61094 0.62044 0.62679 0.64336 0.65834 0.66458 0.67659 0.68102 0.93008 0.93935 0.95313 0.97016 0.97945 0.98441 0.99984 1.00820 1.02058 1.02363 1.02961 1.03991 1.05099 1.05437 1.05992 1.06133 1.06677 1.07540 1.08445 1.09096 1.09815 1.11160 1.11631 1.12191 1.13755 1.14492 1.17159 1.21829 1.24879 1.25562 1.26665 1.27454 1.28354 1.29291 1.29965 1.32689 1.33834 1.34288 1.35333 1.38044 1.38177 1.39977 1.41157 1.42444 1.43115 1.43758 1.46142 1.46784 1.48160 1.50154 1.50946 1.52552 1.54267 1.55320 1.58903 1.59939 1.60738 1.61634 1.62705 1.65710 1.67161 1.70192 1.70811 1.72175 1.74783 1.75913 1.77742 1.78202 1.80495 1.81965 1.84343 1.84651 2.03150 2.03431 2.04648 2.05167 2.06049 2.15905 2.21008 2.24868 2.27688 2.31952 2.32377 2.36878 2.37367 2.37513 2.39720 2.41255 2.43263 2.45527 2.53573 2.54299 2.56015 2.58134 2.59621 2.67194 2.68440 2.69301 2.70713 2.72388 2.74858 2.75371 2.77509 2.79767 2.81809 2.83775 2.85074 2.86361 3.06394 3.06848 3.07605 3.09054 3.09812 3.10177 3.10981 3.11928 3.12471 3.12973 3.14541 3.15271 3.15613 3.16330 3.17432 3.18455 3.19567 3.20908 3.28622 3.30713 3.31370 3.32233 3.32998 3.34140 3.34966 3.36371 3.40928 3.69820 3.70246 3.70666 3.71613 3.72354 3.72743 3.73963 3.74795 3.75883 3.90172 3.90957 3.91518 3.91709 3.93327 3.94251 3.95372 3.95971 3.96454 5.00321 5.01072 5.01245 5.01368 5.03096 5.04111 5.05083 5.05603 5.07584 5.36823 5.37933 5.40745 5.42886 5.44215 5.45456 5.47770 5.49854 5.55800 5.64281 5.65385 5.66497 5.66852 5.67708 5.69337 5.73511 5.74882 5.78696 49.88089 49.90974 49.91668 49.92270 49.92785 49.93128 49.94002 49.95265 49.97638 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 -0.755474 0.395225 0.361683 0.355683 0.380147 0.365623 -0.718120 0.348130 -0.769154 0.402327 0.397585 0.358525 -0.752453 0.376246 -0.774349 0.409204 -0.786153 0.415906 -0.755324 0.366267 0.388767 -0.753462 0.415310 0.315316 -0.732183 0.371733 0.372996 -0.00000 5.5655 -0.1501 3.1890 6.4162 -62.0733 -74.6621 -43.6969 -12.6881 12.1935 -12.2765 -1.9292 -14.5180 16.4472 -12.6881 12.1935 -12.2765 43.6485 -3.7915 48.4275 29.2530 -33.9885 -28.1774 9.1858 30.8851 19.3182 -4.5459 -1021.4817 -982.6220 -499.4120 -130.4704 116.6177 -67.9645 -74.9009 51.8642 -90.6134 -401.6423 -301.5272 -189.8268 -5.8639 25.2317 -6.7439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3303558 RMSD=7.828e-09 Dipole=1.2319855,1.9232293,1.0749715 Quadrupole=15.8759251,-0.5206462,-15.3552789,10.3425734,6.0631584,-0.8610582 PG=C01 [X(H18O9)] 0 1.3931661096 -0.3039654454 1.9563767847 0 1.8117949684 0.0037348381 1.1215486839 0 2.1113548061 -0.4715453324 2.5784069511 0 -3.4046775054 0.0110914861 0.4466632523 0 -1.3981277489 -1.3605040229 1.0385283668 0 1.320024808 -0.3744769884 -1.7275244561 0 2.1744051611 0.6917561695 -0.4876553605 0 3.0767387179 0.992962489 -0.6512030407 0 0.2728226212 2.662842769 -0.2820358771 0 -0.0885259337 2.3997735574 0.5992004387 0 1.613748452 1.5002176307 -0.4695679798 0 0.404903654 3.6181740054 -0.2528298575 0 -0.7308666515 -2.0180038956 1.323119712 0 0.0412387113 -1.4788674263 1.5889833778 0 -2.4402227708 0.0159060724 0.4670978975 0 -2.1378234503 0.327187668 -0.4216326169 0 0.7245250665 -0.8434820549 -2.3453237938 0 0.5002127979 -1.6866054094 -1.8956120157 0 -1.3396621723 0.9562889463 -1.8451365635 0 -0.8213416874 1.6629634898 -1.4128726216 0 -0.6654547683 0.278736138 -2.0775313887 0 0.0596250016 -3.1991819805 -1.0116673161 0 -0.2579242941 -2.8123236214 -0.1600663395 0 -0.7210393992 -3.5982501708 -1.414697397 0 -0.7059277979 1.5713219592 2.028639988 0 0.0296131106 0.9393825157 2.1539084558 0 -1.4026741536 1.0440517576 1.5872935628 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3932,-.304,1.9564;1.8118,.0037,1.1215;2.1114,-.4715,2.5784;-3.4047,.0111,.4467;-1.3981,-1.3605,1.0385;1.32,-.3745,-1.7275;2.1744,.6918,-.4877;3.0767,.993,-.6512;.2728,2.6628,-.282;-.0885,2.3998,.5992;1.6137,1.5002,-.4696;.4049,3.6182,-.2528;-.7309,-2.018,1.3231;.0412,-1.4789,1.589;-2.4402,.0159,.4671;-2.1378,.3272,-.4216;.7245,-.8435,-2.3453;.5002,-1.6866,-1.8956;-1.3397,.9563,-1.8451;-.8213,1.663,-1.4129;-.6655,.2787,-2.0775;.0596,-3.1992,-1.0117;-.2579,-2.8123,-.1601;-.721,-3.5983,-1.4147;-.7059,1.5713,2.0286;.0296,.9394,2.1539;-1.4027,1.0441,1.5873; 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 CONF52 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 45 612.0253083332 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) -0.0260340200 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983294 0.000000 0.964780 1.561430 0.000000 5.039623 5.259953 5.933286 0.000000 3.122506 3.488788 3.934201 2.501564 0.000000 3.685302 2.915836 4.379118 5.215225 4.001456 0.000000 2.752288 1.787288 3.279937 5.697580 4.393632 1.845019 0.000000 3.363913 2.391924 3.675205 6.646664 5.330894 2.472732 0.965235 0.000000 3.881702 3.377772 4.624578 4.592036 4.552283 3.522979 2.746539 3.284316 0.000000 3.368612 3.102429 4.123252 4.089735 4.005965 3.885116 3.036352 3.682598 0.988107 0.000000 3.031327 2.193248 3.664098 5.314280 4.419217 2.276666 0.984009 1.559051 1.784642 2.202091 0.000000 4.608735 4.114903 5.258677 5.292754 5.450299 4.353554 3.427856 3.766847 0.964861 1.566502 2.448269 0.000000 2.801867 3.254718 3.470663 3.469102 0.979048 4.026632 4.366041 5.240394 5.049182 4.522546 4.592258 5.961551 0.000000 1.828409 2.356157 2.505801 3.924183 1.545570 3.722123 3.684350 4.510281 4.550616 4.005042 3.947831 5.431792 0.978518 0.000000 4.124941 4.302105 5.041041 0.964683 1.818516 4.371296 4.760580 5.713327 3.863689 3.351232 4.417602 4.646437 2.791319 3.106546 0.000000 4.303623 4.252707 5.262483 1.568048 2.351068 3.762234 4.328116 5.261902 3.359462 3.088257 3.930978 4.162277 3.244012 3.471703 0.989032 0.000000 4.386660 3.730836 5.128816 5.057252 4.027831 0.977886 2.812479 3.431542 4.093349 4.455332 3.130832 4.938326 4.117662 4.043435 4.320173 3.641990 0.000000 4.188899 3.698751 4.908054 4.859691 3.509874 1.556286 3.231388 3.920092 4.644678 4.823815 3.664615 5.554143 3.462025 3.520826 4.138491 3.631420 0.981536 0.000000 4.848515 4.431734 5.789298 3.226458 3.699523 2.976358 3.776427 4.575087 2.820588 3.102221 3.303132 3.558733 4.388040 4.430582 2.728000 1.749055 2.783924 3.220649 0.000000 4.486056 4.013694 5.393250 3.586109 3.934896 2.972477 3.282342 4.027912 1.864335 2.264585 2.616481 2.583065 4.587304 4.430156 2.977896 2.121315 3.088922 3.633064 0.977188 0.000000 4.566166 4.055429 5.472783 3.734506 3.596352 2.119274 3.280716 4.067990 3.128599 3.463602 3.045050 3.953106 4.104110 4.126974 3.113522 2.216352 1.806414 2.292257 0.983687 1.543424 0.000000 4.355444 4.228402 4.953608 4.943074 3.115940 3.174904 4.459404 5.177546 5.911104 5.827962 4.979310 6.868143 2.733366 3.118205 4.332756 4.196690 2.787482 1.806478 4.463252 4.957573 3.709140 0.000000 3.673866 3.722427 4.311840 4.271048 2.201016 3.299992 4.278097 5.083443 5.502183 5.269833 4.711365 6.465234 1.747701 2.219635 3.626933 3.668647 3.101112 2.203210 4.267559 4.681363 3.660246 0.987786 0.000000 5.165880 5.081544 5.808926 4.867641 3.388845 3.828383 5.258057 6.007102 6.439873 6.358628 5.686728 7.395570 3.161158 3.754324 4.422541 4.289815 3.247225 2.318862 4.616470 5.262170 3.933632 0.964948 1.551211 0.000000 2.815692 3.101463 3.523157 3.495743 3.170972 4.690351 3.924499 4.671683 2.736529 1.763750 3.409838 3.260162 3.658093 3.170995 2.804552 3.098714 5.197022 5.241051 3.973164 3.444667 4.305004 5.708524 4.920111 6.211383 0.000000 1.855858 2.262162 2.550405 3.945981 2.927797 4.296151 3.411643 4.142040 2.993876 2.136309 3.115550 3.620657 3.164597 2.483386 3.130212 3.421400 4.889233 4.849319 4.227004 3.737596 4.338739 5.210517 4.417291 5.821386 0.977783 0.000000 3.125715 3.410570 3.953194 2.525087 2.466384 4.518112 4.150304 5.007856 2.987000 2.131031 3.679344 3.644104 3.145997 2.906890 1.840769 2.256130 4.853168 4.817478 3.434130 3.118012 3.815775 5.186323 4.385812 5.570237 0.978906 1.543844 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:.3486,1.1688,2.1321;.4177,.1879,2.1327;.3897,1.4477,3.0547;.0615,1.8092,-2.8584;-1.017,1.8123,-.6013;-.7766,-1.9936,.6107;.6274,-1.5378,1.7175;.8983,-2.137,2.4241;2.5117,-1.038,-.2171;2.5005,-.0519,-.1541;1.3884,-1.4835,1.0961;3.4391,-1.3038,-.2291;-1.5433,1.9394,.2144;-.9257,1.7111,.9383;.1033,1.417,-1.9781;.1567,.4376,-2.1046;-1.4221,-2.1641,-.1039;-2.1079,-1.4694,-.0017;.3773,-1.2964,-2.0429;1.1947,-1.3135,-1.5076;-.3161,-1.6179,-1.4236;-3.3174,-.1396,.1779;-2.7133,.6419,.1714;-3.8404,-.0617,-.6293;2.0965,1.6597,-.0201;1.5513,1.6127,.7902;1.4425,1.7003,-.7473; 0.7835728 0.6498069 0.6033039 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= 2.38D-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 -688.330355784518 -688.330355784510 0.000000000008 -688.330355785 2 6.859639476248e+02 -2.851433606156e+03 8.651301261911e+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 7.7509 159.96 0.0167 0.000 45 46 0.68772 -688.045516067 2 Singlet-A 7.8235 158.48 0.0122 0.000 44 46 0.68501 3 Singlet-A 7.9142 156.66 0.0227 0.000 43 46 0.68356 4 Singlet-A 7.9483 155.99 0.0732 0.000 42 46 0.67048 5 Singlet-A 7.9956 155.06 0.0284 0.000 40 46 0.27858 41 46 0.59571 41 47 0.11656 42 46 -0.10787 6 Singlet-A 8.0703 153.63 0.0925 0.000 40 46 0.60624 41 46 -0.27637 7 Singlet-A 8.1199 152.69 0.0560 0.000 38 46 -0.12751 39 46 0.65395 8 Singlet-A 8.2107 151.00 0.1509 0.000 38 46 0.65656 39 46 0.12772 40 48 -0.11680 9 Singlet-A 8.2886 149.58 0.1346 0.000 37 46 0.67250 37 47 -0.11157 10 Singlet-A 8.7586 141.56 0.0080 0.000 41 46 -0.12830 41 47 0.17913 44 47 -0.18939 45 47 0.56940 45 48 -0.10010 45 49 0.11223 11 Singlet-A 8.8701 139.78 0.0215 0.000 41 47 -0.19506 42 47 0.13817 44 47 0.51988 45 47 0.33725 12 Singlet-A 8.9532 138.48 0.0311 0.000 41 46 -0.13617 41 47 0.42080 41 49 0.10266 42 47 -0.12637 43 47 -0.17176 44 47 0.37410 44 48 0.15638 45 47 -0.14500 45 48 -0.16053 13 Singlet-A 8.9872 137.96 0.0131 0.000 43 47 -0.44841 45 47 0.10388 45 48 0.45840 45 49 -0.17465 14 Singlet-A 9.0221 137.42 0.0102 0.000 36 46 -0.13247 41 47 0.15447 43 47 0.42718 44 48 0.28262 45 48 0.38158 15 Singlet-A 9.0462 137.06 0.0309 0.000 39 47 -0.12522 39 48 -0.10296 41 47 -0.28118 42 47 -0.19216 42 48 -0.14370 43 47 -0.13649 43 48 0.10943 44 48 0.45415 45 48 -0.15173 16 Singlet-A 9.0784 136.57 0.0275 0.000 39 47 0.10369 42 47 0.53734 42 50 0.10124 43 47 -0.11747 44 48 0.29086 44 49 0.10603 17 Singlet-A 9.0977 136.28 0.0278 0.000 39 48 -0.15389 40 47 0.22157 40 48 0.14995 41 47 0.10906 42 47 0.14912 43 48 0.40203 44 48 -0.16536 44 49 -0.13139 45 49 -0.29858 18 Singlet-A 9.1163 136.00 0.0075 0.000 39 48 -0.17499 40 47 0.23158 40 48 0.25293 42 47 0.13847 43 47 -0.11791 43 48 -0.10333 45 49 0.45291 19 Singlet-A 9.1253 135.87 0.0075 0.000 36 46 -0.27006 39 47 -0.24275 40 47 -0.31569 42 47 0.13780 43 48 0.31598 45 49 0.22541 20 Singlet-A 9.1500 135.50 0.0189 0.000 39 47 -0.11741 40 48 0.10228 41 48 0.16377 42 48 0.57480 43 48 -0.11127 44 48 0.10196 45 49 -0.12225 PT2894.200S Sat Oct 1 07:53:44 2022 -19.13274 -19.13039 -19.13012 -19.12752 -19.11961 -19.11573 -19.11325 -19.11309 -19.11007 -1.03095 -1.02039 -1.01861 -1.01388 -1.01059 -1.00306 -0.99926 -0.99230 -0.98830 -0.55144 -0.54230 -0.53775 -0.53334 -0.52818 -0.52547 -0.52221 -0.52150 -0.51880 -0.44793 -0.43056 -0.41555 -0.40692 -0.40205 -0.39330 -0.38473 -0.38147 -0.36550 -0.33412 -0.33050 -0.32769 -0.32538 -0.32087 -0.31891 -0.31755 -0.31428 -0.31091 0.00457 0.04136 0.04680 0.05243 0.07246 0.08686 0.09663 0.10063 0.10492 0.11874 0.12412 0.13432 0.13968 0.14150 0.14880 0.15425 0.15542 0.16678 0.17739 0.18646 0.19188 0.20046 0.20527 0.20861 0.21318 0.21871 0.23058 0.23515 0.23756 0.24077 0.24773 0.25727 0.25774 0.26763 0.26796 0.27016 0.27646 0.28203 0.29007 0.29366 0.29573 0.29737 0.30056 0.30262 0.31787 0.34641 0.38081 0.41263 0.42580 0.44260 0.46617 0.47814 0.49697 0.50562 0.51607 0.52883 0.53399 0.54605 0.56533 0.57009 0.57228 0.57818 0.58473 0.58789 0.61094 0.62044 0.62679 0.64336 0.65834 0.66458 0.67659 0.68102 0.93008 0.93935 0.95313 0.97016 0.97945 0.98441 0.99984 1.00820 1.02058 1.02363 1.02961 1.03991 1.05099 1.05437 1.05992 1.06133 1.06677 1.07540 1.08445 1.09096 1.09815 1.11160 1.11631 1.12191 1.13755 1.14492 1.17159 1.21829 1.24879 1.25562 1.26665 1.27454 1.28354 1.29291 1.29965 1.32689 1.33834 1.34288 1.35333 1.38044 1.38177 1.39977 1.41157 1.42444 1.43115 1.43758 1.46142 1.46784 1.48160 1.50154 1.50946 1.52552 1.54267 1.55320 1.58903 1.59939 1.60738 1.61634 1.62705 1.65710 1.67161 1.70192 1.70811 1.72175 1.74783 1.75913 1.77742 1.78202 1.80495 1.81965 1.84343 1.84651 2.03150 2.03431 2.04648 2.05167 2.06049 2.15905 2.21008 2.24868 2.27688 2.31952 2.32377 2.36878 2.37367 2.37513 2.39720 2.41255 2.43263 2.45527 2.53573 2.54299 2.56015 2.58134 2.59621 2.67194 2.68440 2.69301 2.70713 2.72388 2.74858 2.75371 2.77509 2.79767 2.81809 2.83775 2.85074 2.86361 3.06394 3.06848 3.07605 3.09054 3.09812 3.10177 3.10981 3.11928 3.12471 3.12973 3.14541 3.15271 3.15613 3.16330 3.17432 3.18455 3.19567 3.20908 3.28622 3.30713 3.31370 3.32233 3.32998 3.34140 3.34966 3.36371 3.40928 3.69820 3.70246 3.70666 3.71613 3.72354 3.72743 3.73963 3.74795 3.75883 3.90172 3.90957 3.91518 3.91709 3.93327 3.94251 3.95372 3.95971 3.96454 5.00321 5.01072 5.01245 5.01368 5.03096 5.04111 5.05083 5.05603 5.07584 5.36823 5.37933 5.40745 5.42886 5.44215 5.45456 5.47770 5.49854 5.55800 5.64281 5.65385 5.66497 5.66852 5.67708 5.69337 5.73511 5.74882 5.78696 49.88089 49.90974 49.91668 49.92270 49.92785 49.93128 49.94002 49.95265 49.97638 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 -0.755474 0.395225 0.361683 0.355683 0.380147 0.365623 -0.718120 0.348130 -0.769154 0.402327 0.397585 0.358525 -0.752453 0.376246 -0.774349 0.409204 -0.786153 0.415906 -0.755324 0.366267 0.388767 -0.753462 0.415310 0.315316 -0.732183 0.371733 0.372996 -0.00000 5.5655 -0.1501 3.1890 6.4162 -62.0733 -74.6621 -43.6969 -12.6881 12.1935 -12.2765 -1.9292 -14.5180 16.4472 -12.6881 12.1935 -12.2765 43.6485 -3.7915 48.4275 29.2530 -33.9885 -28.1774 9.1858 30.8851 19.3182 -4.5459 -1021.4817 -982.6220 -499.4120 -130.4704 116.6177 -67.9645 -74.9009 51.8642 -90.6134 -401.6423 -301.5272 -189.8268 -5.8639 25.2317 -6.7439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3303558 RMSD=7.828e-09 PG=C01 [X(H18O9)] 0 1.3931661096 -0.3039654454 1.9563767847 0 1.8117949684 0.0037348381 1.1215486839 0 2.1113548061 -0.4715453324 2.5784069511 0 -3.4046775054 0.0110914861 0.4466632523 0 -1.3981277489 -1.3605040229 1.0385283668 0 1.320024808 -0.3744769884 -1.7275244561 0 2.1744051611 0.6917561695 -0.4876553605 0 3.0767387179 0.992962489 -0.6512030407 0 0.2728226212 2.662842769 -0.2820358771 0 -0.0885259337 2.3997735574 0.5992004387 0 1.613748452 1.5002176307 -0.4695679798 0 0.404903654 3.6181740054 -0.2528298575 0 -0.7308666515 -2.0180038956 1.323119712 0 0.0412387113 -1.4788674263 1.5889833778 0 -2.4402227708 0.0159060724 0.4670978975 0 -2.1378234503 0.327187668 -0.4216326169 0 0.7245250665 -0.8434820549 -2.3453237938 0 0.5002127979 -1.6866054094 -1.8956120157 0 -1.3396621723 0.9562889463 -1.8451365635 0 -0.8213416874 1.6629634898 -1.4128726216 0 -0.6654547683 0.278736138 -2.0775313887 0 0.0596250016 -3.1991819805 -1.0116673161 0 -0.2579242941 -2.8123236214 -0.1600663395 0 -0.7210393992 -3.5982501708 -1.414697397 0 -0.7059277979 1.5713219592 2.028639988 0 0.0296131106 0.9393825157 2.1539084558 0 -1.4026741536 1.0440517576 1.5872935628 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3932,-.304,1.9564;1.8118,.0037,1.1215;2.1114,-.4715,2.5784;-3.4047,.0111,.4467;-1.3981,-1.3605,1.0385;1.32,-.3745,-1.7275;2.1744,.6918,-.4877;3.0767,.993,-.6512;.2728,2.6628,-.282;-.0885,2.3998,.5992;1.6137,1.5002,-.4696;.4049,3.6182,-.2528;-.7309,-2.018,1.3231;.0412,-1.4789,1.589;-2.4402,.0159,.4671;-2.1378,.3272,-.4216;.7245,-.8435,-2.3453;.5002,-1.6866,-1.8956;-1.3397,.9563,-1.8451;-.8213,1.663,-1.4129;-.6655,.2787,-2.0775;.0596,-3.1992,-1.0117;-.2579,-2.8123,-.1601;-.721,-3.5983,-1.4147;-.7059,1.5713,2.0286;.0296,.9394,2.1539;-1.4027,1.0441,1.5873; 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 CONF52 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 45 612.0253083332 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) -0.0260340200 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983294 0.000000 0.964780 1.561430 0.000000 5.039623 5.259953 5.933286 0.000000 3.122506 3.488788 3.934201 2.501564 0.000000 3.685302 2.915836 4.379118 5.215225 4.001456 0.000000 2.752288 1.787288 3.279937 5.697580 4.393632 1.845019 0.000000 3.363913 2.391924 3.675205 6.646664 5.330894 2.472732 0.965235 0.000000 3.881702 3.377772 4.624578 4.592036 4.552283 3.522979 2.746539 3.284316 0.000000 3.368612 3.102429 4.123252 4.089735 4.005965 3.885116 3.036352 3.682598 0.988107 0.000000 3.031327 2.193248 3.664098 5.314280 4.419217 2.276666 0.984009 1.559051 1.784642 2.202091 0.000000 4.608735 4.114903 5.258677 5.292754 5.450299 4.353554 3.427856 3.766847 0.964861 1.566502 2.448269 0.000000 2.801867 3.254718 3.470663 3.469102 0.979048 4.026632 4.366041 5.240394 5.049182 4.522546 4.592258 5.961551 0.000000 1.828409 2.356157 2.505801 3.924183 1.545570 3.722123 3.684350 4.510281 4.550616 4.005042 3.947831 5.431792 0.978518 0.000000 4.124941 4.302105 5.041041 0.964683 1.818516 4.371296 4.760580 5.713327 3.863689 3.351232 4.417602 4.646437 2.791319 3.106546 0.000000 4.303623 4.252707 5.262483 1.568048 2.351068 3.762234 4.328116 5.261902 3.359462 3.088257 3.930978 4.162277 3.244012 3.471703 0.989032 0.000000 4.386660 3.730836 5.128816 5.057252 4.027831 0.977886 2.812479 3.431542 4.093349 4.455332 3.130832 4.938326 4.117662 4.043435 4.320173 3.641990 0.000000 4.188899 3.698751 4.908054 4.859691 3.509874 1.556286 3.231388 3.920092 4.644678 4.823815 3.664615 5.554143 3.462025 3.520826 4.138491 3.631420 0.981536 0.000000 4.848515 4.431734 5.789298 3.226458 3.699523 2.976358 3.776427 4.575087 2.820588 3.102221 3.303132 3.558733 4.388040 4.430582 2.728000 1.749055 2.783924 3.220649 0.000000 4.486056 4.013694 5.393250 3.586109 3.934896 2.972477 3.282342 4.027912 1.864335 2.264585 2.616481 2.583065 4.587304 4.430156 2.977896 2.121315 3.088922 3.633064 0.977188 0.000000 4.566166 4.055429 5.472783 3.734506 3.596352 2.119274 3.280716 4.067990 3.128599 3.463602 3.045050 3.953106 4.104110 4.126974 3.113522 2.216352 1.806414 2.292257 0.983687 1.543424 0.000000 4.355444 4.228402 4.953608 4.943074 3.115940 3.174904 4.459404 5.177546 5.911104 5.827962 4.979310 6.868143 2.733366 3.118205 4.332756 4.196690 2.787482 1.806478 4.463252 4.957573 3.709140 0.000000 3.673866 3.722427 4.311840 4.271048 2.201016 3.299992 4.278097 5.083443 5.502183 5.269833 4.711365 6.465234 1.747701 2.219635 3.626933 3.668647 3.101112 2.203210 4.267559 4.681363 3.660246 0.987786 0.000000 5.165880 5.081544 5.808926 4.867641 3.388845 3.828383 5.258057 6.007102 6.439873 6.358628 5.686728 7.395570 3.161158 3.754324 4.422541 4.289815 3.247225 2.318862 4.616470 5.262170 3.933632 0.964948 1.551211 0.000000 2.815692 3.101463 3.523157 3.495743 3.170972 4.690351 3.924499 4.671683 2.736529 1.763750 3.409838 3.260162 3.658093 3.170995 2.804552 3.098714 5.197022 5.241051 3.973164 3.444667 4.305004 5.708524 4.920111 6.211383 0.000000 1.855858 2.262162 2.550405 3.945981 2.927797 4.296151 3.411643 4.142040 2.993876 2.136309 3.115550 3.620657 3.164597 2.483386 3.130212 3.421400 4.889233 4.849319 4.227004 3.737596 4.338739 5.210517 4.417291 5.821386 0.977783 0.000000 3.125715 3.410570 3.953194 2.525087 2.466384 4.518112 4.150304 5.007856 2.987000 2.131031 3.679344 3.644104 3.145997 2.906890 1.840769 2.256130 4.853168 4.817478 3.434130 3.118012 3.815775 5.186323 4.385812 5.570237 0.978906 1.543844 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:.3486,1.1688,2.1321;.4177,.1879,2.1327;.3897,1.4477,3.0547;.0615,1.8092,-2.8584;-1.017,1.8123,-.6013;-.7766,-1.9936,.6107;.6274,-1.5378,1.7175;.8983,-2.137,2.4241;2.5117,-1.038,-.2171;2.5005,-.0519,-.1541;1.3884,-1.4835,1.0961;3.4391,-1.3038,-.2291;-1.5433,1.9394,.2144;-.9257,1.7111,.9383;.1033,1.417,-1.9781;.1567,.4376,-2.1046;-1.4221,-2.1641,-.1039;-2.1079,-1.4694,-.0017;.3773,-1.2964,-2.0429;1.1947,-1.3135,-1.5076;-.3161,-1.6179,-1.4236;-3.3174,-.1396,.1779;-2.7133,.6419,.1714;-3.8404,-.0617,-.6293;2.0965,1.6597,-.0201;1.5513,1.6127,.7902;1.4425,1.7003,-.7473; 0.7835728 0.6498069 0.6033039 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= 1.32D-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= 560 560 560 560 560 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337464081302 -688.354232382169 -0.016768300867 -688.354302407441 -0.000070025272 -688.354314967162 -0.000012559721 -688.354321780154 -0.000006812992 -688.354321836180 -0.000000056026 -688.354321843330 -0.000000007150 -688.354321843817 -0.000000000487 -688.354321844 8 6.859032638356e+02 -2.851624739989e+03 8.653579777538e+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. PT937.500S Sat Oct 1 07:55:42 2022 -19.13251 -19.13018 -19.12977 -19.12720 -19.11938 -19.11568 -19.11312 -19.11308 -19.10996 -1.03008 -1.01952 -1.01776 -1.01291 -1.00960 -1.00206 -0.99822 -0.99130 -0.98722 -0.55046 -0.54128 -0.53675 -0.53232 -0.52701 -0.52452 -0.52116 -0.52048 -0.51774 -0.44801 -0.43066 -0.41559 -0.40694 -0.40218 -0.39343 -0.38495 -0.38166 -0.36578 -0.33437 -0.33075 -0.32791 -0.32563 -0.32110 -0.31918 -0.31775 -0.31457 -0.31119 0.00343 0.03951 0.04498 0.05092 0.07042 0.08502 0.09538 0.09938 0.10417 0.11772 0.12301 0.13309 0.13755 0.14023 0.14746 0.15278 0.15416 0.16509 0.17582 0.18469 0.18930 0.19767 0.20130 0.20630 0.21033 0.21396 0.22490 0.23024 0.23374 0.23753 0.24308 0.25534 0.25583 0.26268 0.26575 0.26781 0.27289 0.27814 0.28627 0.28852 0.29122 0.29299 0.29681 0.29953 0.31096 0.33236 0.36218 0.39158 0.40112 0.42708 0.44916 0.46274 0.47516 0.47793 0.48563 0.49829 0.50449 0.50856 0.51369 0.52361 0.53356 0.53637 0.53774 0.54825 0.55551 0.56006 0.56628 0.57513 0.58021 0.58569 0.59487 0.61458 0.63384 0.65048 0.65911 0.66322 0.67653 0.68643 0.69280 0.70539 0.70742 0.71678 0.73855 0.74283 0.75333 0.78159 0.79147 0.80527 0.82648 0.83781 0.84489 0.85116 0.85301 0.85935 0.86508 0.87094 0.87145 0.88338 0.89092 0.89624 0.90121 0.90400 0.91198 0.91578 0.92978 0.93437 0.94283 0.95151 0.95649 0.95896 0.96139 0.97854 0.98662 0.99786 1.00271 1.01235 1.02689 1.02924 1.03901 1.04755 1.04904 1.06066 1.06363 1.06747 1.07190 1.08860 1.09194 1.10066 1.10443 1.11649 1.11859 1.13077 1.14772 1.15468 1.16656 1.17154 1.18512 1.18823 1.19620 1.21362 1.22050 1.23638 1.24945 1.25913 1.26428 1.27893 1.28585 1.29898 1.31211 1.31871 1.32980 1.33850 1.36532 1.37591 1.37906 1.38345 1.38905 1.41283 1.42250 1.42775 1.46013 1.46442 1.48720 1.49469 1.49929 1.51089 1.52397 1.53559 1.54089 1.55776 1.56270 1.57625 1.58662 1.59232 1.59395 1.61668 1.65013 1.67714 1.69137 1.71971 1.72904 1.74651 1.75991 1.79150 1.79750 1.81731 1.86412 1.87227 1.92971 1.95116 2.01633 2.04699 2.05875 2.07212 2.08585 2.13263 2.14666 2.18678 2.21791 2.22652 2.24221 2.26369 2.27232 2.29869 2.34240 2.35395 2.38273 2.67215 2.71477 2.72473 2.73675 2.74643 2.76389 2.76825 2.78753 2.79600 2.83066 2.84285 2.86419 2.86841 2.88975 2.93010 2.99437 3.00242 3.03146 3.06408 3.11748 3.13267 3.16187 3.18257 3.18878 3.21381 3.21869 3.22368 3.24098 3.25109 3.25250 3.27257 3.31332 3.31886 3.34131 3.35414 3.35911 3.36914 3.38558 3.39804 3.40760 3.41268 3.42311 3.43037 3.43585 3.44238 3.45542 3.45869 3.46920 3.48119 3.48328 3.49206 3.49823 3.50500 3.51997 3.52830 3.53447 3.54204 3.55338 3.56995 3.59182 3.60618 3.62103 3.64180 3.79186 3.82775 3.84255 3.84613 3.86723 3.92022 3.92986 3.96282 4.01089 4.01587 4.02444 4.03150 4.06155 4.08347 4.11228 4.13526 4.14405 4.15669 4.16123 4.17105 4.18548 4.19330 4.19723 4.21606 4.22653 4.24905 4.29088 4.30369 4.34210 4.35381 4.35669 4.38427 4.39672 4.40868 4.41776 4.44711 4.63562 4.64017 4.65119 4.65622 4.66284 4.69032 4.74697 4.76845 4.81023 4.82106 4.84461 4.85346 4.87235 4.88051 4.88418 4.90394 4.91057 4.93347 5.02578 5.03423 5.04666 5.04737 5.05418 5.14684 5.15922 5.16496 5.17552 5.18713 5.19819 5.20638 5.22042 5.23650 5.24392 5.26451 5.27858 5.28249 5.28784 5.29562 5.30639 5.32252 5.32404 5.33608 5.34041 5.34631 5.35268 5.36960 5.37739 5.39147 5.39765 5.40860 5.41767 5.42054 5.42690 5.44226 5.45432 5.46083 5.46863 5.47473 5.48496 5.52610 5.53452 5.53658 5.55960 5.56418 5.58569 5.59012 5.59388 5.59610 5.60647 5.60811 5.61354 5.62578 5.64625 5.67544 5.68449 5.70169 5.72248 5.73771 5.74352 5.77202 5.78411 5.79589 5.81767 5.83595 5.84827 5.87892 5.88874 5.92500 5.95851 5.96474 6.93936 6.95423 6.95644 6.97422 6.98220 6.99615 7.00022 7.00954 7.01828 7.02970 7.04658 7.05368 7.06928 7.08343 7.11434 7.11933 7.12627 7.19095 14.36732 14.37253 14.37321 14.37721 14.38202 14.38634 14.39288 14.39451 14.39738 14.40130 14.40384 14.40737 14.41209 14.42322 14.43137 14.44625 14.45338 14.45797 14.46147 14.47200 14.47238 14.48505 14.48896 14.49838 14.50053 14.51002 14.51907 14.66688 14.67257 14.67780 14.68357 14.69034 14.69211 14.70017 14.71136 14.71365 15.05539 15.06126 15.06152 15.06459 15.07100 15.08016 15.08197 15.08427 15.08762 50.01106 50.01607 50.03513 50.03803 50.04305 50.07111 50.08606 50.09894 50.10861 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 -0.737320 0.440419 0.318574 0.316267 0.426879 0.424283 -0.735834 0.307289 -0.755931 0.456679 0.440013 0.319021 -0.862083 0.418362 -0.763697 0.461375 -0.876639 0.455656 -0.837500 0.385285 0.436144 -0.817120 0.502679 0.295315 -0.824408 0.397576 0.408715 -0.00000 5.4147 -0.1663 3.0993 6.2412 -61.2921 -73.4762 -43.3862 -12.2197 11.7510 -11.8551 -1.9072 -14.0914 15.9986 -12.2197 11.7510 -11.8551 42.7216 -3.8862 46.7462 28.2571 -33.2555 -27.3487 8.7318 30.1418 18.6386 -4.5602 -1011.5056 -971.8812 -496.1778 -124.8551 112.0163 -65.5208 -72.7428 50.5198 -87.6212 -394.9170 -300.6968 -187.4437 -5.1521 25.0070 -6.5037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3543218 RMSD=7.553e-09 Dipole=1.200797,1.8732789,1.0383774 Quadrupole=15.3902878,-0.5406433,-14.8496445,9.9438651,5.8983667,-0.8216017 PG=C01 [X(H18O9)] 0 1.3931661096 -0.3039654454 1.9563767847 0 1.8117949684 0.0037348381 1.1215486839 0 2.1113548061 -0.4715453324 2.5784069511 0 -3.4046775054 0.0110914861 0.4466632523 0 -1.3981277489 -1.3605040229 1.0385283668 0 1.320024808 -0.3744769884 -1.7275244561 0 2.1744051611 0.6917561695 -0.4876553605 0 3.0767387179 0.992962489 -0.6512030407 0 0.2728226212 2.662842769 -0.2820358771 0 -0.0885259337 2.3997735574 0.5992004387 0 1.613748452 1.5002176307 -0.4695679798 0 0.404903654 3.6181740054 -0.2528298575 0 -0.7308666515 -2.0180038956 1.323119712 0 0.0412387113 -1.4788674263 1.5889833778 0 -2.4402227708 0.0159060724 0.4670978975 0 -2.1378234503 0.327187668 -0.4216326169 0 0.7245250665 -0.8434820549 -2.3453237938 0 0.5002127979 -1.6866054094 -1.8956120157 0 -1.3396621723 0.9562889463 -1.8451365635 0 -0.8213416874 1.6629634898 -1.4128726216 0 -0.6654547683 0.278736138 -2.0775313887 0 0.0596250016 -3.1991819805 -1.0116673161 0 -0.2579242941 -2.8123236214 -0.1600663395 0 -0.7210393992 -3.5982501708 -1.414697397 0 -0.7059277979 1.5713219592 2.028639988 0 0.0296131106 0.9393825157 2.1539084558 0 -1.4026741536 1.0440517576 1.5872935628