Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF189 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4078,-.1426,.3273;2.1966,.7383,-.0764;3.361,-.1621,.4548;-.1843,3.0291,1.8363;-.4808,-.8568,-1.1692;.1897,-2.2788,.1265;1.6337,2.2178,-.6468;1.2093,2.0053,-1.5018;-3.1345,-1.583,.105;-3.6207,-.9196,.6049;.8896,2.3339,-.0204;-2.5724,-1.0646,-.5015;-1.1618,-.1551,-1.3265;-1.0389,.45,-.5857;-.4202,2.3166,1.2345;-.1457,1.4937,1.6995;.6667,-2.0425,-.6899;1.3753,-1.4438,-.3831;.346,1.472,-3.0248;.9825,.88,-3.4373;-.2537,.8755,-2.5361;-.9613,-2.2327,1.613;-1.8088,-2.0498,1.148;-1.1162,-3.0093,2.1589;.5111,.0315,2.3963;1.261,-.0652,1.7802;-.064,-.7276,2.1893; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211520/Gau-19220.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211520/" 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 CONF189 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 6 7 7 8 9 9 9 11 12 13 13 15 16 17 19 19 22 22 22 25 25 2 3 18 26 7 15 13 17 17 22 8 11 19 10 12 23 15 13 14 21 16 25 18 20 21 23 24 27 26 27 0.9917 0.9619 1.8066 1.8527 1.6826 0.9619 0.9904 1.7183 0.9746 1.8806 0.9779 0.9796 1.8301 0.9625 0.976 1.7502 1.814 1.8701 0.9644 1.8303 0.9843 1.7479 0.977 0.9621 0.9769 0.9838 0.9618 1.8446 0.9752 0.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 17 2 2 8 10 10 12 5 5 5 12 12 14 4 4 11 5 5 6 8 8 20 6 6 6 23 23 24 16 16 26 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 18 26 18 26 26 22 8 11 11 12 23 23 12 14 21 14 21 21 11 16 16 6 18 18 20 21 21 23 24 27 24 27 27 26 27 27 106.4423 110.9746 98.6399 127.1523 120.6829 89.1206 162.8931 104.5115 98.1357 104.7886 104.3349 104.8937 94.3488 95.9727 103.5818 99.3663 93.577 159.9838 95.2288 104.3955 104.7925 97.6651 94.2459 98.5744 103.9172 102.9435 92.9356 104.1803 99.0953 121.8284 88.2339 106.2408 114.5217 124.0477 96.8951 110.1923 104.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 15 1 13 9 1 22 1 13 7 7 9 15 1 13 9 1 22 2 5 8 11 12 16 18 21 23 26 27 2 5 8 11 12 16 18 21 23 26 27 7 17 19 15 13 25 17 19 22 25 25 7 17 19 15 13 25 17 19 22 25 25 5 2 6 5 22 2 14 1 4 5 13 5 2 6 5 22 2 14 1 4 5 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.3806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0507 174.8081 175.3456 165.3556 173.0824 169.5005 169.5039 174.7011 168.7264 176.5278 173.4445 172.9235 178.7101 173.2231 182.2242 179.0367 185.1713 185.3907 188.9306 186.104 188.1255 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 18 18 26 26 2 2 3 3 26 26 2 2 3 3 18 18 2 2 8 8 2 2 11 11 10 10 10 23 23 23 10 10 10 12 12 12 12 12 14 14 21 21 22 22 17 17 17 5 5 12 12 14 14 4 4 11 11 6 6 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 13 13 13 13 13 13 22 22 22 22 22 22 17 17 17 17 17 17 17 17 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 8 11 8 11 8 11 5 6 5 6 5 6 16 27 16 27 16 27 4 16 4 16 20 21 20 21 5 14 21 5 14 21 6 24 27 6 24 27 6 18 6 18 6 18 5 18 23 24 27 8 20 8 20 8 20 26 27 26 27 16 26 16 26 16 26 119.9741 -133.2253 -24.5841 82.2165 -115.0409 -8.2403 -20.4721 -115.2582 -154.7526 110.4613 77.2448 -17.5413 7.3832 118.1279 122.0605 -127.1947 -103.4122 7.3326 110.9472 4.1325 -143.0706 110.1147 -45.9323 58.8983 -147.3141 -42.4835 140.4279 36.7908 -77.7756 36.4119 -67.2251 178.2084 -138.7646 94.8099 -49.3879 -33.6219 -160.0474 55.7548 -30.5224 -134.872 63.7829 -40.5667 161.3966 57.047 -19.8587 80.0699 54.0618 169.7029 -60.4944 -75.9994 26.1659 137.2063 -120.6284 27.9935 130.1588 -105.6732 147.4547 0.2536 -106.6185 87.8283 -13.0505 -10.0519 -110.9307 -145.9838 113.1374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 603.2546306635 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= 1.48D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 27 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00121 0.00247 0.00258 0.00316 0.00328 0.00473 0.00527 0.00618 0.00727 0.00849 0.01060 0.01392 0.01462 0.01659 0.01790 0.01858 0.02162 0.02735 0.02903 0.03111 0.03361 0.03777 0.03880 0.04165 0.04290 0.04480 0.04744 0.04777 0.05035 0.05087 0.05136 0.05271 0.05420 0.05584 0.05826 0.05962 0.06048 0.06059 0.06294 0.06570 0.06612 0.06735 0.06930 0.07070 0.07403 0.07792 0.08052 0.08208 0.08305 0.08757 0.09342 0.09562 0.10647 0.11574 0.12846 0.26996 0.41653 0.42364 0.46422 0.48057 0.48370 0.49522 0.49636 0.50408 0.50921 0.51596 0.52987 0.53588 0.54963 0.55057 0.55104 0.55336 0.55819 0.66438 -1.75391045e-07 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 1.86619 1.82296 3.44745 3.50769 3.33439 1.82298 1.86340 3.39114 1.84658 3.51805 1.85120 1.84861 3.50405 1.82420 1.85680 3.36762 3.48388 3.45768 1.85422 3.44490 1.86680 3.32475 1.84931 1.82379 1.85650 1.86153 1.82297 3.45718 1.84808 1.84877 1.86264 1.88758 1.82873 2.19880 2.20569 1.42495 2.88316 1.84424 1.66070 1.81083 1.83282 1.91567 1.68372 1.65622 1.81946 1.67098 1.65447 2.81305 1.70306 2.24987 1.86337 1.83059 1.64952 1.73991 1.82965 1.95048 1.60751 1.83224 1.75842 2.18071 1.41896 1.86123 1.98046 2.20138 1.66520 1.80528 1.82972 2.99437 3.13425 3.00640 2.90974 2.93413 2.94647 2.97539 2.98299 3.02158 2.95722 3.01842 3.01621 3.06261 2.99401 3.02176 3.13765 3.23605 3.19060 3.25849 3.32217 3.27839 3.16968 1.89172 -2.56448 -0.55877 1.26822 -2.01572 -0.18873 -0.41435 -2.08143 -2.65911 1.95700 1.37455 -0.29252 0.27697 2.07775 2.43448 -2.04792 -1.58642 0.21437 2.54387 0.31446 -1.89942 2.15435 -0.73156 1.11220 -2.42578 -0.58202 2.44266 0.62109 -1.79264 0.51599 -1.30558 2.56387 -2.39089 1.60632 -0.95894 -0.52262 -2.80859 0.90934 -0.46380 -2.30695 1.20485 -0.63829 2.94322 1.10008 -0.19021 1.57740 0.71153 2.79244 -1.25024 -1.30610 0.63496 2.71231 -1.62982 0.52128 2.46234 -2.71607 1.72502 -0.26615 -2.10825 1.44684 -0.26029 -0.25318 -1.96031 -2.62676 1.94930 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00005 0.00001 -0.00027 -0.00064 0.00066 0.00002 0.00001 0.00043 -0.00004 0.00078 -0.00002 0.00002 0.00019 0.00002 0.00005 0.00035 -0.00040 -0.00051 0.00001 -0.00075 -0.00001 0.00030 0.00005 0.00002 0.00007 -0.00002 0.00001 -0.00055 0.00003 0.00002 -0.00001 0.00054 -0.00022 -0.00044 0.00054 -0.00040 -0.00031 0.00021 0.00045 0.00005 -0.00000 -0.00030 0.00001 0.00032 -0.00001 0.00054 -0.00023 -0.00055 0.00008 0.00045 -0.00022 0.00017 0.00017 -0.00049 -0.00002 -0.00023 -0.00017 0.00000 -0.00002 -0.00015 -0.00047 0.00005 0.00019 0.00026 0.00036 -0.00056 0.00008 -0.00022 0.00017 -0.00018 -0.00050 -0.00008 -0.00025 0.00013 0.00018 0.00006 0.00041 0.00044 0.00024 -0.00027 0.00000 -0.00031 -0.00006 -0.00000 -0.00003 0.00010 -0.00007 0.00045 0.00007 -0.00064 -0.00043 -0.00040 -0.00019 0.00001 0.00021 0.00085 0.00077 0.00067 0.00058 0.00046 0.00037 0.00030 -0.00021 0.00029 -0.00021 -0.00027 -0.00077 0.00027 -0.00003 0.00050 0.00021 -0.00027 -0.00039 -0.00076 -0.00087 -0.00007 -0.00008 0.00260 0.00026 0.00025 0.00293 -0.00017 -0.00003 -0.00065 -0.00021 -0.00007 -0.00069 -0.00043 -0.00038 -0.00064 -0.00058 -0.00038 -0.00032 0.00150 0.00104 -0.00131 -0.00136 -0.00144 0.00007 -0.00021 -0.00237 -0.00265 0.00013 -0.00015 -0.00121 -0.00131 -0.00064 -0.00074 0.00100 0.00066 0.00121 0.00087 0.00051 0.00017 0.00005 0.00002 -0.00004 0.00032 -0.00015 0.00002 0.00002 -0.00027 0.00003 -0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00004 0.00007 0.00025 0.00002 -0.00012 0.00002 0.00008 0.00001 0.00000 0.00002 0.00000 0.00001 0.00011 -0.00001 0.00001 -0.00010 -0.00013 0.00011 0.00002 0.00007 0.00004 0.00008 -0.00008 -0.00012 0.00001 0.00003 -0.00004 0.00013 0.00003 -0.00004 0.00001 -0.00012 0.00008 -0.00001 -0.00002 0.00001 0.00026 0.00005 0.00005 0.00004 -0.00005 -0.00015 0.00006 -0.00003 -0.00001 -0.00012 0.00003 0.00015 -0.00004 -0.00020 0.00001 -0.00002 0.00015 -0.00003 0.00005 0.00018 -0.00004 -0.00007 -0.00007 0.00026 -0.00031 -0.00012 0.00003 -0.00008 0.00003 -0.00017 -0.00007 -0.00041 -0.00029 -0.00000 0.00006 -0.00004 -0.00019 -0.00025 -0.00015 -0.00018 -0.00002 -0.00005 -0.00008 -0.00011 -0.00008 -0.00014 0.00021 0.00015 0.00006 0.00000 -0.00008 -0.00012 0.00003 -0.00001 0.00007 0.00004 0.00010 -0.00019 -0.00000 -0.00029 -0.00021 -0.00021 -0.00006 -0.00006 -0.00017 -0.00013 -0.00032 -0.00019 -0.00015 -0.00034 -0.00016 -0.00021 -0.00030 -0.00011 -0.00016 -0.00025 0.00019 0.00013 0.00008 0.00002 0.00006 0.00000 0.00015 0.00022 -0.00006 -0.00005 -0.00020 0.00008 0.00002 -0.00046 -0.00052 0.00005 -0.00001 0.00019 0.00026 0.00029 0.00036 -0.00019 0.00000 -0.00013 0.00007 -0.00026 -0.00007 0.00001 0.00003 -0.00031 -0.00032 0.00051 0.00003 0.00003 0.00015 -0.00001 0.00077 0.00000 0.00003 0.00015 0.00002 0.00004 0.00040 -0.00034 -0.00026 0.00003 -0.00087 0.00001 0.00038 0.00006 0.00002 0.00008 -0.00001 0.00001 -0.00044 0.00002 0.00003 -0.00011 0.00042 -0.00011 -0.00042 0.00062 -0.00036 -0.00023 0.00013 0.00032 0.00006 0.00003 -0.00034 0.00014 0.00035 -0.00005 0.00054 -0.00035 -0.00047 0.00008 0.00043 -0.00021 0.00043 0.00023 -0.00045 0.00002 -0.00029 -0.00032 0.00006 -0.00005 -0.00016 -0.00058 0.00008 0.00033 0.00021 0.00016 -0.00055 0.00006 -0.00007 0.00014 -0.00013 -0.00032 -0.00012 -0.00032 0.00006 0.00044 -0.00025 0.00029 0.00046 0.00017 -0.00023 -0.00017 -0.00038 -0.00047 -0.00029 -0.00003 0.00016 -0.00010 0.00026 -0.00018 -0.00079 -0.00061 -0.00042 -0.00024 -0.00008 0.00010 0.00077 0.00063 0.00088 0.00073 0.00052 0.00038 0.00021 -0.00032 0.00031 -0.00022 -0.00020 -0.00073 0.00037 -0.00021 0.00050 -0.00008 -0.00048 -0.00060 -0.00082 -0.00094 -0.00024 -0.00021 0.00228 0.00007 0.00010 0.00259 -0.00033 -0.00024 -0.00095 -0.00032 -0.00023 -0.00094 -0.00024 -0.00024 -0.00056 -0.00056 -0.00032 -0.00032 0.00165 0.00125 -0.00137 -0.00140 -0.00164 0.00014 -0.00019 -0.00283 -0.00317 0.00018 -0.00016 -0.00101 -0.00105 -0.00035 -0.00039 0.00081 0.00066 0.00109 0.00094 0.00025 0.00010 1.86620 1.82299 3.44714 3.50737 3.33491 1.82301 1.86344 3.39129 1.84658 3.51882 1.85120 1.84863 3.50420 1.82422 1.85684 3.36801 3.48354 3.45742 1.85424 3.44404 1.86682 3.32513 1.84936 1.82381 1.85658 1.86151 1.82298 3.45674 1.84810 1.84881 1.86253 1.88800 1.82862 2.19839 2.20630 1.42459 2.88293 1.84437 1.66102 1.81089 1.83285 1.91532 1.68386 1.65658 1.81942 1.67152 1.65412 2.81259 1.70313 2.25030 1.86316 1.83102 1.64975 1.73946 1.82966 1.95019 1.60719 1.83231 1.75837 2.18055 1.41838 1.86132 1.98079 2.20160 1.66536 1.80472 1.82978 2.99430 3.13439 3.00627 2.90942 2.93401 2.94615 2.97545 2.98342 3.02133 2.95751 3.01888 3.01638 3.06238 2.99384 3.02138 3.13718 3.23576 3.19057 3.25865 3.32207 3.27866 3.16950 1.89093 -2.56509 -0.55919 1.26798 -2.01579 -0.18863 -0.41358 -2.08080 -2.65823 1.95773 1.37508 -0.29215 0.27718 2.07743 2.43480 -2.04814 -1.58662 0.21363 2.54424 0.31424 -1.89892 2.15427 -0.73204 1.11161 -2.42660 -0.58295 2.44242 0.62088 -1.79036 0.51606 -1.30548 2.56646 -2.39123 1.60608 -0.95989 -0.52294 -2.80881 0.90840 -0.46405 -2.30719 1.20429 -0.63885 2.94290 1.09976 -0.18855 1.57865 0.71015 2.79103 -1.25188 -1.30596 0.63476 2.70947 -1.63299 0.52145 2.46217 -2.71708 1.72397 -0.26650 -2.10864 1.44764 -0.25963 -0.25209 -1.95937 -2.62651 1.94940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001734 0.000531 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.745455e-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 6 7 7 8 9 9 9 11 12 13 13 15 16 17 19 19 22 22 22 25 25 2 3 18 26 7 15 13 17 17 22 8 11 19 10 12 23 15 13 14 21 16 25 18 20 21 23 24 27 26 27 0.9875 0.9647 1.8243 1.8562 1.7645 0.9647 0.9861 1.7945 0.9772 1.8617 0.9796 0.9782 1.8543 0.9653 0.9826 1.7821 1.8436 1.8297 0.9812 1.823 0.9879 1.7594 0.9786 0.9651 0.9824 0.9851 0.9647 1.8295 0.978 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 17 2 2 8 10 10 12 5 5 5 12 12 14 4 4 11 5 5 6 8 8 20 6 6 6 23 23 24 16 16 26 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 18 26 18 26 26 22 8 11 11 12 23 23 12 14 21 14 21 21 11 16 16 6 18 18 20 21 21 23 24 27 24 27 27 26 27 27 106.7212 108.1506 104.7785 125.982 126.3764 81.6436 165.1928 105.6672 95.1512 103.7529 105.0129 109.7596 96.4703 94.8946 104.2475 95.7398 94.7939 161.176 97.578 128.9081 106.7631 104.8851 94.5106 99.6895 104.831 111.7544 92.1034 104.9798 100.7503 124.9454 81.3006 106.6409 113.472 126.13 95.4089 103.4347 104.8352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 15 1 13 9 1 22 1 13 7 7 9 15 1 13 9 1 2 5 8 11 12 16 18 21 23 26 27 2 5 8 11 12 16 18 21 23 26 7 17 19 15 13 25 17 19 22 25 25 7 17 19 15 13 25 17 19 22 25 5 2 6 5 22 2 14 1 4 5 13 5 2 6 5 22 2 14 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.5647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5793 172.2538 166.7156 168.1134 168.8203 170.4774 170.9126 173.1237 169.4363 172.9427 172.8164 175.4749 171.544 173.1341 179.774 185.4119 182.8079 186.6976 190.3465 187.8381 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 18 18 26 26 2 2 3 3 26 26 2 2 3 3 18 18 2 2 8 8 2 2 11 11 10 10 10 23 23 23 10 10 10 12 12 12 12 12 14 14 21 21 22 22 17 17 17 5 5 12 12 14 14 4 4 11 11 6 6 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 13 13 13 13 13 13 22 22 22 22 22 22 17 17 17 17 17 17 17 17 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 8 11 8 11 8 11 5 6 5 6 5 6 16 27 16 27 16 27 4 16 4 16 20 21 20 21 5 14 21 5 14 21 6 24 27 6 24 27 6 18 6 18 6 18 5 18 23 24 27 8 20 8 20 8 20 26 27 26 27 16 26 16 26 16 108.3874 -146.9339 -32.0153 72.6634 -115.492 -10.8133 -23.7406 -119.2572 -152.3556 112.1278 78.7562 -16.7604 15.8691 119.0466 139.4855 -117.337 -90.8952 12.2823 145.7533 18.017 -108.8287 123.435 -41.9152 63.7247 -138.9871 -33.3472 139.9543 35.5858 -102.7109 29.5641 -74.8044 146.899 -136.9882 92.0352 -54.9431 -29.9437 -160.9203 52.1013 -26.574 -132.1784 69.033 -36.5714 168.6344 63.03 -10.8981 90.3782 40.7674 159.9947 -71.6334 -74.8341 36.3803 155.4037 -93.3819 29.867 141.0814 -155.6192 98.8363 -15.2495 -120.794 82.8976 -14.9138 -14.5062 -112.3175 -150.502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260174846 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4078,-.1426,.3273;2.1966,.7383,-.0763;3.361,-.1621,.4549;-.1843,3.0291,1.8363;-.4808,-.8568,-1.1692;.1897,-2.2788,.1265;1.6337,2.2178,-.6468;1.2094,2.0053,-1.5018;-3.1345,-1.583,.105;-3.6207,-.9196,.6049;.8896,2.3339,-.0204;-2.5724,-1.0646,-.5015;-1.1618,-.1551,-1.3265;-1.0389,.45,-.5857;-.4202,2.3166,1.2345;-.1457,1.4937,1.6995;.6667,-2.0425,-.6899;1.3753,-1.4438,-.3831;.346,1.472,-3.0248;.9825,.88,-3.4373;-.2537,.8755,-2.5361;-.9613,-2.2327,1.613;-1.8087,-2.0498,1.1479;-1.1162,-3.0094,2.1589;.5111,.0315,2.3963;1.261,-.0652,1.7802;-.064,-.7276,2.1893; 0.000000 0.991719 0.000000 0.961884 1.564845 0.000000 4.365293 3.817653 4.965997 0.000000 3.330726 3.302559 4.228448 4.921447 0.000000 3.086051 3.629233 3.826961 5.588951 2.037251 0.000000 2.668264 1.682625 3.140237 3.182604 3.767887 4.785622 0.000000 3.065241 2.147571 3.627120 3.759400 3.340509 4.695180 0.977878 0.000000 5.730721 5.817323 6.658280 5.742141 3.031981 3.396221 6.143834 5.858918 0.000000 6.084757 6.087179 7.024322 5.377516 3.607001 4.073710 6.246533 6.026890 0.962504 0.000000 2.925577 2.063338 3.544534 2.254684 3.657617 4.667765 0.979599 1.550770 5.617015 5.596366 0.000000 5.132235 5.116083 6.077404 5.284551 2.205387 3.081853 5.337256 4.972581 0.976026 1.531086 4.875088 0.000000 3.934160 3.693221 4.861007 4.593233 0.990385 2.906481 3.729285 3.212590 2.824798 3.218862 3.479858 1.870138 0.000000 3.614490 3.287981 4.562512 3.639789 1.536064 3.076101 3.204955 2.883255 3.000235 3.155804 2.754604 2.156967 0.964388 0.000000 3.855999 3.325231 4.587982 0.961944 3.981465 4.766263 2.787064 3.199989 4.883668 4.594904 1.814005 4.367888 3.635710 2.679626 0.000000 3.328803 3.034887 4.072806 1.541952 3.723780 4.101007 3.032451 3.513750 4.576176 4.370153 2.176171 4.156735 3.592760 2.666332 0.984276 0.000000 2.770465 3.232544 3.479278 5.729430 1.718283 0.974635 4.368828 4.163948 3.910515 4.617316 4.432885 3.388797 2.703902 3.021958 4.887388 4.344390 0.000000 1.806641 2.351624 2.507626 5.231119 2.099426 1.537036 3.680169 3.629842 4.538203 5.119650 3.826031 3.967629 2.997935 3.074989 4.470050 3.908901 0.976992 0.000000 4.253756 3.557563 4.885522 5.131853 3.090305 4.901337 2.805215 1.830114 5.589499 5.884702 3.172546 4.617146 2.793778 2.985280 4.409368 4.749896 4.231547 4.066908 0.000000 4.153198 3.576277 4.678856 5.812939 3.209657 4.827709 3.162335 2.250295 5.963544 6.384973 3.714523 5.003734 3.181983 3.521748 5.085007 5.294910 4.023511 3.857755 0.962133 0.000000 4.039712 3.474622 4.805055 4.874428 2.218307 4.151568 2.988856 2.118176 4.617220 4.942205 3.124538 3.644137 1.830302 2.145174 4.040050 4.281837 3.573579 3.559254 0.976852 1.529844 0.000000 4.168068 4.653282 4.930665 5.323557 3.140822 1.880579 5.625649 5.689915 2.723730 3.132551 5.191122 2.903728 3.605195 3.469431 4.597028 3.815619 2.826671 3.172763 6.078090 6.242822 5.232302 0.000000 4.700057 5.031412 5.547116 5.376635 2.925051 2.255965 5.769250 5.707421 1.750178 2.203517 5.278552 2.067561 3.182987 3.138002 4.582756 3.953064 3.083129 3.584589 5.870091 6.115496 4.954600 0.983807 0.000000 4.898121 5.478621 5.572791 6.118441 4.014125 2.523783 6.538860 6.629922 3.213423 3.613075 6.109213 3.602861 4.505168 4.416469 5.450222 4.629295 3.496998 3.888416 7.006471 7.130794 6.154571 0.961817 1.556357 0.000000 2.812199 3.074763 3.453755 3.127774 3.805988 3.254596 3.911591 4.424801 4.598569 4.602810 3.359253 4.371162 4.085677 3.386706 2.727461 1.747857 3.721533 3.263140 5.611639 5.913754 5.062180 2.812152 3.357395 3.457050 0.000000 1.852666 2.228879 2.485217 3.415643 3.515600 2.963489 3.352853 3.880951 4.942644 5.093344 3.022554 4.571651 3.940784 3.339495 2.966025 2.101275 3.219328 2.567796 5.127229 5.309735 4.670100 3.108782 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0.5179521 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= 1.51D-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 -9.60535789e-01 -1.33381017e+00 -1.12160174e-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 -0.001670845 -0.001498113 0.000729354 0.000442845 0.000685908 -0.000126532 0.002794802 -0.000501327 0.000302174 0.000037322 0.002782991 0.001969994 0.000208489 -0.000459719 -0.000102343 -0.001783631 -0.000875383 0.002494222 0.001661229 0.001227808 -0.000140290 -0.000657871 0.000325501 -0.002327525 -0.000870024 -0.002373447 0.000238058 -0.002634485 0.001716370 0.001664377 -0.001776899 0.000453724 0.001387743 0.002517735 0.001670401 -0.002588724 -0.001635434 -0.000482674 -0.001946418 -0.000000954 0.003002378 0.002334653 -0.001147529 -0.000227899 -0.003236722 0.000361964 -0.001937480 0.001125862 0.000221529 -0.001648312 -0.001938620 0.002435898 0.001737599 0.000879163 0.000278667 0.003283360 -0.000480665 0.002447726 -0.001539570 -0.002312412 -0.002550823 -0.002284746 0.002032522 0.002627701 0.001654910 -0.000727554 -0.001409965 -0.000363132 -0.000591491 -0.000163113 -0.002294642 0.002052470 -0.000538155 0.001598907 0.002034377 0.002528281 -0.000540382 -0.002259825 -0.001724459 -0.003113033 -0.000465848 0.003283360 0.001706202 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329301848457 -688.329303032912 -0.000001184455 -688.329303009506 0.000000023407 -688.329303059634 -0.000000050128 -688.329303059801 -0.000000000167 -688.329303059834 -0.000000000033 -688.329303060 6 6.859577512565e+02 -2.848192832004e+03 8.632502816232e+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) PT9790.300S Sat Oct 1 17:43:56 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.794875 0.435600 0.349785 0.327069 0.383967 0.360780 -0.803064 0.410697 -0.713722 0.318644 0.395693 0.398107 -0.701180 0.316313 -0.761739 0.417998 -0.730150 0.384861 -0.725730 0.311543 0.410778 -0.777162 0.420105 0.348796 -0.769495 0.383643 0.402737 -0.00000 -19.12952 -19.12876 -19.12826 -19.12607 -19.12281 -19.11922 -19.11557 -19.11479 -19.11411 -1.02912 -1.02129 -1.01732 -1.01499 -1.00924 -1.00665 -1.00034 -0.99296 -0.99224 -0.54667 -0.54312 -0.53728 -0.53219 -0.52886 -0.52658 -0.52453 -0.52144 -0.51940 -0.44569 -0.43255 -0.41134 -0.40821 -0.40157 -0.39244 -0.39084 -0.38315 -0.36769 -0.33128 -0.32967 -0.32695 -0.32581 -0.32296 -0.31935 -0.31813 -0.31639 -0.31504 0.00486 0.03750 0.04708 0.05296 0.07192 0.08408 0.09447 0.10223 0.10818 0.11508 0.12734 0.13473 0.13967 0.14594 0.15394 0.15682 0.16069 0.16726 0.17784 0.18086 0.18757 0.19599 0.19773 0.20708 0.21552 0.21648 0.22122 0.22626 0.23456 0.24305 0.24908 0.25130 0.26093 0.26414 0.26848 0.27115 0.27474 0.27719 0.28074 0.28355 0.28728 0.29232 0.29846 0.31148 0.32477 0.34752 0.39925 0.41729 0.42727 0.44045 0.45841 0.47464 0.49526 0.50947 0.51031 0.52361 0.52998 0.53783 0.54636 0.56441 0.57121 0.57622 0.58720 0.59610 0.61250 0.61663 0.62867 0.65251 0.66352 0.66482 0.68272 0.69362 0.91672 0.92497 0.95215 0.95912 0.96685 0.97763 0.99597 1.00591 1.01440 1.02211 1.03923 1.04189 1.04550 1.05461 1.05901 1.06188 1.07043 1.07416 1.08249 1.08922 1.09194 1.09756 1.10982 1.11476 1.13655 1.15197 1.21157 1.23541 1.24535 1.26063 1.27237 1.27817 1.29544 1.29958 1.30876 1.31899 1.33682 1.34261 1.35227 1.36862 1.38340 1.39611 1.42059 1.42196 1.44243 1.46035 1.46783 1.49261 1.50532 1.51080 1.53487 1.54701 1.55133 1.56960 1.57910 1.58301 1.61438 1.62695 1.65692 1.66862 1.67903 1.69286 1.71337 1.73054 1.73375 1.75366 1.75806 1.78097 1.78518 1.81192 1.81840 1.85054 2.02411 2.03348 2.04944 2.06475 2.07454 2.14592 2.18725 2.22670 2.29325 2.31135 2.34604 2.36208 2.36649 2.38600 2.41023 2.44255 2.45169 2.51268 2.52312 2.53294 2.55370 2.57693 2.60643 2.67804 2.69747 2.71001 2.71929 2.72833 2.73366 2.74357 2.76488 2.78381 2.81163 2.82255 2.85166 2.87618 3.06442 3.07014 3.07343 3.08780 3.09307 3.11084 3.11615 3.12830 3.13641 3.13850 3.14536 3.16111 3.17008 3.17967 3.18622 3.19408 3.20927 3.21370 3.30569 3.31061 3.31460 3.31737 3.32499 3.33959 3.35473 3.37046 3.38916 3.69763 3.70609 3.70835 3.71252 3.72586 3.74119 3.74918 3.75280 3.80213 3.90921 3.91500 3.92027 3.92448 3.92889 3.93267 3.94471 3.95065 3.95973 5.00063 5.00455 5.01427 5.02071 5.02615 5.03631 5.04119 5.06649 5.22764 5.34180 5.38574 5.40391 5.42054 5.43805 5.45889 5.46188 5.50698 5.51117 5.65255 5.65652 5.66400 5.67505 5.68367 5.69220 5.71049 5.76932 5.79568 49.87039 49.88874 49.90696 49.91447 49.92344 49.93446 49.94806 49.95270 49.99268 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 -0.766367 0.397040 0.360766 0.352719 0.396959 0.364749 -0.740302 0.391841 -0.720086 0.314292 0.358508 0.408347 -0.803038 0.399839 -0.750546 0.379836 -0.739094 0.376765 -0.733034 0.314615 0.410476 -0.771303 0.414245 0.355525 -0.727947 0.365550 0.389643 -0.00000 -1.47939018e+00 -8.04610463e-01 5.50244122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7602 -2.0451 1.3986 4.5031 -63.1160 -70.5983 -54.5180 -3.1403 -12.0818 11.0387 -0.3719 -7.8542 8.2261 -3.1403 -12.0818 11.0387 -100.1973 -34.9893 49.4996 14.0806 -33.6115 -30.4929 5.2510 16.5487 -21.5085 -16.0681 -1424.5196 -960.5950 -463.2851 56.1683 -84.6602 -85.6722 87.8038 -56.4636 22.7571 -441.9088 -271.9923 -204.7922 56.0131 -43.5592 -8.5830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3293031 8.468E-9 1.833E-5 8.4724027,-4.4474461,-4.0249565,-6.9549497,-9.3071761,0.6361873 C01 [X(H18O9)] -0.4960707 -0.6287381 1.5803051 -0.000020369 -0.000026467 0.000037377 -0.000001138 0.000039769 -0.000008230 0.000019975 0.000019703 -0.000004974 -0.000023856 0.000004769 0.000010596 0.000035413 -0.000024687 0.000008461 0.000024293 0.000009549 0.000040193 0.000002238 0.000010614 0.000000237 -0.000001054 -0.000011095 -0.000011630 0.000013282 -0.000012287 -0.000028388 -0.000004846 -0.000009431 0.000004262 -0.000022180 0.000013731 0.000006147 -0.000010193 0.000000107 -0.000003923 0.000007332 -0.000001526 -0.000049361 -0.000004201 -0.000003833 0.000011131 0.000013941 -0.000001561 -0.000054581 -0.000022379 -0.000004750 0.000017129 -0.000019905 -0.000002847 -0.000023145 0.000025861 0.000020242 0.000011076 -0.000004881 0.000006628 -0.000028767 0.000027048 -0.000005755 -0.000004227 -0.000012250 -0.000012257 0.000036719 -0.000023500 0.000013329 0.000003443 0.000003836 -0.000021131 0.000001417 0.000012185 -0.000010684 0.000010231 0.000003093 0.000004686 0.000022577 -0.000015987 0.000013868 0.000003664 -0.000001759 -0.000008683 -0.000007432 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5591,-.1149,.3956;2.3746,.7545,-.035;3.5185,-.2027,.444;-1.1369,2.4033,1.3833;-.5088,-.6054,-1.0436;.1838,-2.1753,.184;1.7275,2.2591,-.6912;1.3718,2.031,-1.5749;-3.1201,-1.2961,.2322;-3.6189,-.6594,.7592;.9351,2.2715,-.1176;-2.5367,-.7509,-.3405;-1.1711,.1071,-1.2046;-1.0109,.7532,-.4837;-.5306,1.8235,.907;-.1911,1.1665,1.562;.6632,-1.897,-.6208;1.4035,-1.3469,-.2937;.4034,1.4815,-3.0577;.8876,.8301,-3.5798;-.2143,.955,-2.5042;-.9758,-2.3021,1.6348;-1.8206,-2.0099,1.2209;-1.1709,-3.1146,2.1169;.6122,-.1347,2.4321;1.3726,-.1988,1.8206;.0613,-.9174,2.2298; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF189 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5591,-.1149,.3956;2.3746,.7545,-.035;3.5185,-.2027,.444;-1.1369,2.4033,1.3833;-.5088,-.6054,-1.0436;.1838,-2.1753,.184;1.7275,2.2591,-.6912;1.3718,2.031,-1.5749;-3.1201,-1.2961,.2322;-3.6189,-.6594,.7592;.9351,2.2715,-.1176;-2.5367,-.7509,-.3405;-1.1711,.1071,-1.2046;-1.0109,.7532,-.4837;-.5306,1.8235,.907;-.1911,1.1665,1.562;.6632,-1.897,-.6208;1.4035,-1.3469,-.2937;.4034,1.4815,-3.0577;.8876,.8301,-3.5798;-.2143,.955,-2.5042;-.9758,-2.3021,1.6348;-1.8206,-2.0099,1.2209;-1.1709,-3.1146,2.1169;.6122,-.1347,2.4321;1.3726,-.1988,1.8206;.0613,-.9174,2.2298; Optimization 9Agua-solo CONF189 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/CONF189/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 6 7 7 8 9 9 9 11 12 13 13 15 16 17 19 19 22 22 22 25 25 2 3 18 26 7 15 13 17 17 22 8 11 19 10 12 23 15 13 14 21 16 25 18 20 21 23 24 27 26 27 0.9875 0.9647 1.8243 1.8562 1.7645 0.9647 0.9861 1.7945 0.9772 1.8617 0.9796 0.9782 1.8543 0.9653 0.9826 1.7821 1.8436 1.8297 0.9812 1.823 0.9879 1.7594 0.9786 0.9651 0.9824 0.9851 0.9647 1.8295 0.978 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 17 2 2 8 10 10 12 5 5 5 12 12 14 4 4 11 5 5 6 8 8 20 6 6 6 23 23 24 16 16 26 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 18 26 18 26 26 22 8 11 11 12 23 23 12 14 21 14 21 21 11 16 16 6 18 18 20 21 21 23 24 27 24 27 27 26 27 27 106.7212 108.1506 104.7785 125.982 126.3764 81.6436 165.1928 105.6672 95.1512 103.7529 105.0129 109.7596 96.4703 94.8946 104.2475 95.7398 94.7939 161.176 97.578 128.9081 106.7631 104.8851 94.5106 99.6895 104.831 111.7544 92.1034 104.9798 100.7503 124.9454 81.3006 106.6409 113.472 126.13 95.4089 103.4347 104.8352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 9 15 1 13 9 1 22 1 13 7 7 9 15 1 13 9 1 22 2 5 8 11 12 16 18 21 23 26 27 2 5 8 11 12 16 18 21 23 26 27 7 17 19 15 13 25 17 19 22 25 25 7 17 19 15 13 25 17 19 22 25 25 5 2 6 5 22 2 14 1 4 5 13 5 2 6 5 22 2 14 1 4 5 13 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.5647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5793 172.2538 166.7156 168.1134 168.8203 170.4774 170.9126 173.1237 169.4363 172.9427 172.8164 175.4749 171.544 173.1341 179.774 185.4119 182.8079 186.6976 190.3465 187.8381 181.6095 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 18 18 26 26 2 2 3 3 26 26 2 2 3 3 18 18 2 2 8 8 2 2 11 11 10 10 10 23 23 23 10 10 10 12 12 12 12 12 14 14 21 21 22 22 17 17 17 5 5 12 12 14 14 4 4 11 11 6 6 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 13 13 13 13 13 13 22 22 22 22 22 22 17 17 17 17 17 17 17 17 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 8 11 8 11 8 11 5 6 5 6 5 6 16 27 16 27 16 27 4 16 4 16 20 21 20 21 5 14 21 5 14 21 6 24 27 6 24 27 6 18 6 18 6 18 5 18 23 24 27 8 20 8 20 8 20 26 27 26 27 16 26 16 26 16 26 108.3874 -146.9339 -32.0153 72.6634 -115.492 -10.8133 -23.7406 -119.2572 -152.3556 112.1278 78.7562 -16.7604 15.8691 119.0466 139.4855 -117.337 -90.8952 12.2823 145.7533 18.017 -108.8287 123.435 -41.9152 63.7247 -138.9871 -33.3472 139.9543 35.5858 -102.7109 29.5641 -74.8044 146.899 -136.9882 92.0352 -54.9431 -29.9437 -160.9203 52.1013 -26.574 -132.1784 69.033 -36.5714 168.6344 63.03 -10.8981 90.3782 40.7674 159.9947 -71.6334 -74.8341 36.3803 155.4037 -93.3819 29.867 141.0814 -155.6192 98.8363 -15.2495 -120.794 82.8976 -14.9138 -14.5062 -112.3175 -150.502 111.6866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00036 0.00056 0.00080 0.00111 0.00140 0.00159 0.00227 0.00244 0.00260 0.00321 0.00390 0.00419 0.00444 0.00490 0.00557 0.00632 0.00652 0.00709 0.00766 0.00795 0.00823 0.00864 0.00916 0.00955 0.00979 0.01016 0.01064 0.01116 0.01120 0.01178 0.01290 0.01327 0.01383 0.01403 0.01421 0.01495 0.01576 0.01611 0.01680 0.01781 0.01839 0.01869 0.02038 0.02072 0.02591 0.03158 0.03634 0.04376 0.04554 0.04843 0.05118 0.05278 0.05624 0.06397 0.06731 0.11447 0.36687 0.37056 0.41386 0.42292 0.43100 0.43779 0.44402 0.44770 0.45166 0.45826 0.46351 0.47476 0.48201 0.52638 0.52701 0.52811 0.52849 0.52862 Angle between quadratic step and forces= 76.12 degrees. 1 2 3 0.00145225 0.00000373 0.00000000 0.00000533 0.00000207 0.00000207 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 1.86619 1.82296 3.44745 3.50769 3.33439 1.82298 1.86340 3.39114 1.84658 3.51805 1.85120 1.84861 3.50405 1.82420 1.85680 3.36762 3.48388 3.45768 1.85422 3.44490 1.86680 3.32475 1.84931 1.82379 1.85650 1.86153 1.82297 3.45718 1.84808 1.84877 1.86264 1.88758 1.82873 2.19880 2.20569 1.42495 2.88316 1.84424 1.66070 1.81083 1.83282 1.91567 1.68372 1.65622 1.81946 1.67098 1.65447 2.81305 1.70306 2.24987 1.86337 1.83059 1.64952 1.73991 1.82965 1.95048 1.60751 1.83224 1.75842 2.18071 1.41896 1.86123 1.98046 2.20138 1.66520 1.80528 1.82972 2.99437 3.13425 3.00640 2.90974 2.93413 2.94647 2.97539 2.98299 3.02158 2.95722 3.01842 3.01621 3.06261 2.99401 3.02176 3.13765 3.23605 3.19060 3.25849 3.32217 3.27839 3.16968 1.89172 -2.56448 -0.55877 1.26822 -2.01572 -0.18873 -0.41435 -2.08143 -2.65911 1.95700 1.37455 -0.29252 0.27697 2.07775 2.43448 -2.04792 -1.58642 0.21437 2.54387 0.31446 -1.89942 2.15435 -0.73156 1.11220 -2.42578 -0.58202 2.44266 0.62109 -1.79264 0.51599 -1.30558 2.56387 -2.39089 1.60632 -0.95894 -0.52262 -2.80859 0.90934 -0.46380 -2.30695 1.20485 -0.63829 2.94322 1.10008 -0.19021 1.57740 0.71153 2.79244 -1.25024 -1.30610 0.63496 2.71231 -1.62982 0.52128 2.46234 -2.71607 1.72502 -0.26615 -2.10825 1.44684 -0.26029 -0.25318 -1.96031 -2.62676 1.94930 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 0.00007 0.00004 -0.00081 0.00172 0.00024 0.00005 0.00014 -0.00148 0.00003 0.00061 0.00001 0.00003 0.00057 0.00003 -0.00007 0.00082 -0.00016 0.00110 0.00003 -0.00234 -0.00004 0.00126 0.00013 0.00002 0.00019 -0.00006 0.00001 0.00029 -0.00012 -0.00002 -0.00023 -0.00050 0.00111 -0.00353 0.00422 -0.00078 0.00026 0.00033 -0.00046 0.00008 0.00006 -0.00132 0.00073 -0.00002 -0.00021 0.00186 -0.00108 -0.00105 0.00066 -0.00058 -0.00025 0.00140 0.00083 -0.00048 0.00001 -0.00160 -0.00139 0.00011 -0.00006 -0.00173 -0.00216 0.00018 0.00199 0.00112 -0.00063 -0.00073 0.00010 0.00066 -0.00055 0.00005 -0.00009 -0.00050 -0.00018 0.00048 0.00132 -0.00121 -0.00015 0.00003 -0.00025 -0.00030 -0.00003 -0.00053 -0.00069 -0.00021 0.00079 -0.00029 -0.00044 0.00072 -0.00127 -0.00592 -0.00590 -0.00044 -0.00042 0.00012 0.00014 0.00142 0.00062 0.00580 0.00500 0.00239 0.00158 -0.00060 -0.00162 0.00358 0.00256 0.00012 -0.00090 0.00077 -0.00001 0.00097 0.00018 -0.00062 -0.00125 -0.00021 -0.00084 -0.00148 -0.00121 0.00373 -0.00026 0.00001 0.00495 0.00073 0.00251 -0.00154 0.00077 0.00255 -0.00150 -0.00138 -0.00147 -0.00251 -0.00260 -0.00149 -0.00158 0.01014 0.00988 -0.00995 -0.01082 -0.01168 0.00041 -0.00145 -0.00468 -0.00653 0.00051 -0.00135 -0.00021 -0.00010 -0.00001 0.00010 0.00055 0.00132 0.00154 0.00230 -0.00291 -0.00214 0.00007 0.00004 -0.00081 0.00172 0.00024 0.00005 0.00014 -0.00149 0.00003 0.00061 0.00001 0.00003 0.00057 0.00003 -0.00007 0.00082 -0.00016 0.00111 0.00003 -0.00234 -0.00004 0.00126 0.00013 0.00002 0.00019 -0.00006 0.00001 0.00029 -0.00012 -0.00002 -0.00025 -0.00050 0.00111 -0.00353 0.00422 -0.00078 0.00025 0.00033 -0.00046 0.00008 0.00006 -0.00132 0.00073 -0.00002 -0.00021 0.00187 -0.00108 -0.00105 0.00066 -0.00058 -0.00025 0.00140 0.00083 -0.00048 0.00001 -0.00160 -0.00139 0.00011 -0.00006 -0.00173 -0.00216 0.00017 0.00199 0.00111 -0.00063 -0.00074 0.00010 0.00066 -0.00055 0.00005 -0.00008 -0.00050 -0.00018 0.00048 0.00132 -0.00121 -0.00015 0.00003 -0.00025 -0.00030 -0.00003 -0.00053 -0.00069 -0.00021 0.00079 -0.00029 -0.00044 0.00072 -0.00127 -0.00592 -0.00590 -0.00044 -0.00042 0.00012 0.00014 0.00143 0.00062 0.00580 0.00500 0.00239 0.00159 -0.00060 -0.00163 0.00359 0.00256 0.00012 -0.00090 0.00077 -0.00001 0.00097 0.00018 -0.00062 -0.00125 -0.00021 -0.00084 -0.00148 -0.00122 0.00373 -0.00026 0.00000 0.00495 0.00073 0.00251 -0.00154 0.00077 0.00255 -0.00150 -0.00137 -0.00147 -0.00250 -0.00260 -0.00149 -0.00158 0.01014 0.00988 -0.00995 -0.01082 -0.01168 0.00041 -0.00145 -0.00467 -0.00653 0.00051 -0.00135 -0.00021 -0.00010 -0.00001 0.00011 0.00055 0.00131 0.00154 0.00231 -0.00291 -0.00214 1.86626 1.82300 3.44664 3.50941 3.33463 1.82303 1.86355 3.38965 1.84662 3.51865 1.85122 1.84864 3.50462 1.82422 1.85674 3.36844 3.48372 3.45879 1.85424 3.44256 1.86677 3.32601 1.84944 1.82381 1.85669 1.86147 1.82298 3.45747 1.84796 1.84876 1.86239 1.88708 1.82984 2.19527 2.20991 1.42417 2.88341 1.84457 1.66025 1.81091 1.83288 1.91435 1.68446 1.65621 1.81925 1.67284 1.65339 2.81200 1.70372 2.24929 1.86312 1.83199 1.65035 1.73943 1.82966 1.94888 1.60612 1.83235 1.75836 2.17898 1.41680 1.86141 1.98245 2.20250 1.66457 1.80454 1.82982 2.99503 3.13370 3.00645 2.90965 2.93363 2.94629 2.97587 2.98431 3.02037 2.95707 3.01845 3.01597 3.06231 2.99398 3.02123 3.13696 3.23584 3.19140 3.25820 3.32174 3.27912 3.16841 1.88580 -2.57038 -0.55921 1.26780 -2.01559 -0.18858 -0.41292 -2.08081 -2.65331 1.96199 1.37695 -0.29094 0.27637 2.07613 2.43807 -2.04536 -1.58630 0.21346 2.54465 0.31445 -1.89845 2.15453 -0.73217 1.11096 -2.42599 -0.58286 2.44118 0.61987 -1.78891 0.51573 -1.30558 2.56882 -2.39017 1.60883 -0.96048 -0.52185 -2.80603 0.90784 -0.46518 -2.30841 1.20235 -0.64089 2.94173 1.09850 -0.18006 1.58728 0.70158 2.78162 -1.26192 -1.30569 0.63351 2.70763 -1.63635 0.52178 2.46099 -2.71628 1.72492 -0.26617 -2.10815 1.44739 -0.25898 -0.25164 -1.95800 -2.62966 1.94716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.009021 0.001452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.732463e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.6725584060 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) -0.0267596726 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987546 0.000000 0.964667 1.566529 0.000000 4.580112 4.130478 5.417234 0.000000 3.423932 3.343720 4.312083 3.916175 0.000000 3.151450 3.664826 3.883189 4.913820 2.109727 0.000000 2.740214 1.764485 3.249123 3.539628 3.651146 4.776289 0.000000 3.146020 2.237549 3.697774 3.896593 3.281708 4.711452 0.979615 0.000000 5.802992 5.870930 6.731394 4.352363 2.987225 3.419218 6.082038 5.874702 0.000000 6.212580 6.209024 7.158976 3.991218 3.595236 4.133910 6.261429 6.131362 0.965323 0.000000 2.931830 2.092920 3.620887 2.561924 3.349414 4.519832 0.978240 1.540208 5.412413 5.486151 0.000000 5.187819 5.145945 6.130423 3.857406 2.151307 3.115322 5.231344 4.953730 0.982578 1.545543 4.608461 0.000000 4.064990 3.789364 4.980607 3.459899 0.986071 2.995549 3.646477 3.210110 2.798558 3.230463 3.209682 1.829726 0.000000 3.777787 3.415155 4.721248 2.494881 1.552853 3.232476 3.132096 2.915661 3.026609 3.215846 2.495255 2.147266 0.981209 0.000000 3.683093 3.235787 4.551381 0.964679 3.115279 4.125933 2.800509 3.134047 4.110072 3.965417 1.843590 3.494057 2.795604 1.819484 0.000000 3.250527 3.050036 4.109222 1.567227 3.166883 3.634066 3.154588 3.609726 4.051084 3.965870 2.304429 3.577352 3.120355 2.242243 0.987871 0.000000 2.793385 3.209725 3.486747 5.074305 1.794513 0.977171 4.290814 4.103837 3.924492 4.666033 4.207484 3.410483 2.778809 3.137604 4.195365 3.857272 0.000000 1.824311 2.329335 2.515279 4.830142 2.183828 1.549869 3.642358 3.612889 4.554389 5.177473 3.652843 3.985382 3.094009 3.205654 3.903109 3.507622 0.978611 0.000000 4.372703 3.681190 4.980168 4.790035 3.040406 4.891706 2.821070 1.854263 5.563552 5.943980 3.090397 4.583796 2.793168 3.025914 4.087560 4.668368 4.173761 4.079235 0.000000 4.414824 3.844878 4.917255 5.586236 3.231577 4.867624 3.330491 2.386683 5.925644 6.430697 3.750541 4.971790 3.225262 3.632653 4.809352 5.264457 4.030293 3.975470 0.965109 0.000000 4.152729 3.583294 4.895516 4.249868 2.157566 4.145293 2.959509 2.130060 4.582418 4.984693 2.958038 3.603518 1.822964 2.181225 3.534241 4.071720 3.528605 3.578099 0.982415 1.544902 0.000000 4.337650 4.832852 5.101496 4.714846 3.204793 1.861671 5.789934 5.881312 2.752700 3.232794 5.257421 2.957110 3.728951 3.718079 4.212917 3.556977 2.817481 3.208281 6.183677 6.362047 5.321682 0.000000 4.842928 5.178710 5.690027 4.468759 2.970086 2.262818 5.871114 5.859798 1.782066 2.295815 5.264585 2.129756 3.284351 3.346019 4.056812 3.586207 3.094157 3.623384 5.953380 6.200568 5.024677 0.985077 0.000000 5.086656 5.671965 5.767953 5.566531 4.089364 2.540429 6.720365 6.824390 3.264719 3.723415 6.199866 3.673032 4.627311 4.663509 5.124335 4.426689 3.513019 3.945067 7.097824 7.228458 6.231475 0.964673 1.563725 0.000000 2.817538 3.159647 3.521987 3.255850 3.682197 3.066213 4.090146 4.617769 4.485352 4.579970 3.520682 4.240600 4.057665 3.453240 2.732459 1.759380 3.525399 3.086416 5.726588 6.095107 5.122304 2.802719 3.301816 3.486956 0.000000 1.856190 2.314274 2.549509 3.641440 3.450860 2.828092 3.532213 4.062239 4.889951 5.123891 3.170274 4.500913 3.964378 3.449284 2.923481 2.091937 3.057326 2.406097 5.249830 5.518932 4.749082 3.158107 3.719748 3.880635 0.977961 0.000000 3.201160 3.643612 3.956342 3.630345 3.337248 2.404678 4.625900 4.988660 3.775584 3.971542 4.055020 3.658388 3.789972 3.362100 3.100461 2.202809 3.073666 2.890350 5.816319 6.122776 5.098318 1.829463 2.398524 2.521644 0.978329 1.550315 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2223,-2.0893,-.8768;1.8918,-1.5655,-.3743;1.6965,-2.8185,-1.2939;.2213,.1467,2.993;-.1538,1.045,-.8003;-1.3787,-.4688,-1.6121;2.8167,-.4857,.6708;2.9029,.3539,.1736;-2.7453,1.9568,.3728;-2.8843,2.0191,1.326;2.0811,-.3135,1.2922;-1.7706,1.9943,.2547;.0039,1.7075,-.0872;.1557,1.1657,.7166;.434,-.0213,2.0672;-.1201,-.7879,1.7821;-.5212,-.2258,-2.0128;.1,-.9212,-1.716;2.7249,2.0103,-.6407;2.8434,1.9535,-1.5968;1.7518,2.0127,-.5051;-2.853,-.6547,-.4907;-2.9469,.2671,-.1563;-3.7309,-.9365,-.7743;-.9295,-2.1048,.942;-.227,-2.2336,.2739;-1.6537,-1.6564,.4607; 0.8835172 0.6171613 0.5179521 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= 1.51D-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 -688.329303059811 -688.329303060 1 6.859577458862e+02 -2.848192821440e+03 8.632502764300e+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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. 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= 3.95D+01 1.41D+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= 1.18D+00 1.30D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.22D-02 1.24D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.42D-05 7.06D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.16D-08 1.83D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.66D-11 6.75D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.89D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.854 0.530 98.832 -1.489 2.134 97.334 95.608 0.243 90.590 -1.990 2.347 91.387 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3726.700S Sat Oct 1 17:51:49 2022 -19.12952 -19.12876 -19.12826 -19.12607 -19.12281 -19.11922 -19.11557 -19.11479 -19.11411 -1.02912 -1.02129 -1.01732 -1.01499 -1.00924 -1.00665 -1.00034 -0.99296 -0.99224 -0.54667 -0.54312 -0.53728 -0.53219 -0.52886 -0.52658 -0.52453 -0.52144 -0.51940 -0.44569 -0.43255 -0.41134 -0.40821 -0.40157 -0.39244 -0.39084 -0.38315 -0.36769 -0.33128 -0.32967 -0.32695 -0.32581 -0.32296 -0.31935 -0.31813 -0.31639 -0.31504 0.00486 0.03750 0.04708 0.05296 0.07192 0.08408 0.09447 0.10223 0.10818 0.11508 0.12734 0.13473 0.13967 0.14594 0.15394 0.15682 0.16069 0.16726 0.17784 0.18086 0.18757 0.19599 0.19773 0.20708 0.21552 0.21648 0.22122 0.22626 0.23456 0.24305 0.24908 0.25130 0.26093 0.26414 0.26848 0.27115 0.27474 0.27719 0.28074 0.28355 0.28728 0.29232 0.29846 0.31148 0.32477 0.34752 0.39925 0.41729 0.42727 0.44045 0.45841 0.47464 0.49526 0.50947 0.51031 0.52361 0.52998 0.53783 0.54636 0.56441 0.57121 0.57622 0.58720 0.59610 0.61250 0.61663 0.62867 0.65251 0.66352 0.66482 0.68272 0.69362 0.91672 0.92497 0.95215 0.95912 0.96685 0.97763 0.99597 1.00591 1.01440 1.02211 1.03923 1.04189 1.04550 1.05461 1.05901 1.06188 1.07043 1.07416 1.08249 1.08922 1.09194 1.09756 1.10982 1.11476 1.13655 1.15197 1.21157 1.23541 1.24535 1.26063 1.27237 1.27817 1.29544 1.29958 1.30876 1.31899 1.33682 1.34261 1.35227 1.36862 1.38340 1.39611 1.42059 1.42196 1.44243 1.46035 1.46783 1.49261 1.50532 1.51080 1.53487 1.54701 1.55133 1.56960 1.57910 1.58301 1.61438 1.62695 1.65692 1.66862 1.67903 1.69286 1.71337 1.73054 1.73375 1.75366 1.75806 1.78097 1.78518 1.81192 1.81840 1.85054 2.02411 2.03348 2.04944 2.06475 2.07454 2.14592 2.18725 2.22670 2.29325 2.31135 2.34604 2.36208 2.36649 2.38600 2.41023 2.44255 2.45169 2.51268 2.52312 2.53294 2.55370 2.57693 2.60643 2.67804 2.69747 2.71001 2.71929 2.72833 2.73366 2.74357 2.76488 2.78381 2.81163 2.82255 2.85166 2.87618 3.06442 3.07014 3.07343 3.08780 3.09307 3.11084 3.11615 3.12830 3.13641 3.13850 3.14536 3.16111 3.17008 3.17967 3.18622 3.19408 3.20927 3.21370 3.30569 3.31061 3.31460 3.31737 3.32499 3.33959 3.35473 3.37046 3.38916 3.69763 3.70609 3.70835 3.71252 3.72586 3.74119 3.74918 3.75280 3.80213 3.90921 3.91500 3.92027 3.92448 3.92889 3.93267 3.94471 3.95065 3.95973 5.00063 5.00455 5.01427 5.02071 5.02615 5.03631 5.04119 5.06649 5.22764 5.34180 5.38574 5.40391 5.42054 5.43805 5.45889 5.46188 5.50698 5.51117 5.65255 5.65652 5.66400 5.67505 5.68367 5.69220 5.71049 5.76932 5.79568 49.87039 49.88874 49.90696 49.91447 49.92344 49.93446 49.94806 49.95270 49.99268 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 -0.766367 0.397040 0.360766 0.352719 0.396959 0.364749 -0.740302 0.391841 -0.720086 0.314292 0.358508 0.408347 -0.803038 0.399839 -0.750546 0.379836 -0.739093 0.376765 -0.733034 0.314615 0.410476 -0.771303 0.414245 0.355525 -0.727948 0.365550 0.389643 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 -0.008561 0.010047 0.002553 -0.006240 -0.017991 0.002421 -0.007943 -0.001532 0.027245 -0.00000 -1.47939024e+00 -8.04610196e-01 5.50243738e-01 1.02853940e+02 5.29686505e-01 9.88320987e+01 -1.48945667e+00 2.13394544e+00 9.73339939e+01 -11.2361 0.0005 0.0007 0.0010 10.0604 11.6622 46.6596 51.7682 54.0928 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 46.5985 51.6230 54.0388 60.3292 68.3650 77.5410 88.4870 97.8761 145.9433 150.6896 166.5643 179.2422 184.4767 193.0524 205.7919 209.7191 210.8989 223.4580 228.1186 235.9171 239.4643 246.4275 249.2517 263.4156 275.4879 286.2020 404.5265 409.9584 425.9675 444.5005 477.9922 503.8313 527.0228 545.7611 583.1518 610.4034 617.7634 658.8802 689.5568 710.6543 718.4586 741.5389 752.6479 771.4570 797.6677 824.2080 856.1220 917.3141 1596.3440 1602.0974 1606.0040 1624.9421 1628.1316 1632.8482 1648.8932 1657.7545 1665.4768 3314.7604 3328.8602 3353.2680 3379.7208 3431.1881 3454.5256 3501.9082 3516.1270 3522.9876 3534.0155 3552.2032 3556.0777 3581.4281 3828.3057 3830.3242 3835.1252 3835.8879 3836.7105 5.4500 6.1387 6.0061 5.8489 6.5735 7.1588 6.5516 6.7756 1.5032 4.8938 2.1090 3.7638 4.3035 4.1691 3.6238 5.0667 5.4584 5.9555 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5591,-.1149,.3956;2.3746,.7545,-.035;3.5185,-.2027,.444;-1.1369,2.4033,1.3833;-.5088,-.6054,-1.0436;.1838,-2.1753,.184;1.7275,2.2591,-.6912;1.3718,2.031,-1.5749;-3.1201,-1.2961,.2322;-3.6189,-.6594,.7592;.9351,2.2715,-.1176;-2.5367,-.7509,-.3405;-1.1711,.1071,-1.2046;-1.0109,.7532,-.4837;-.5306,1.8235,.907;-.1911,1.1665,1.562;.6632,-1.897,-.6208;1.4035,-1.3469,-.2937;.4034,1.4815,-3.0577;.8876,.8301,-3.5798;-.2143,.955,-2.5042;-.9758,-2.3021,1.6348;-1.8206,-2.0099,1.2209;-1.1709,-3.1146,2.1169;.6122,-.1347,2.4321;1.3726,-.1988,1.8206;.0613,-.9174,2.2298; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5591,-.1149,.3956;2.3746,.7545,-.035;3.5185,-.2027,.444;-1.1369,2.4033,1.3833;-.5088,-.6054,-1.0436;.1838,-2.1753,.184;1.7275,2.2591,-.6912;1.3718,2.031,-1.5749;-3.1201,-1.2961,.2322;-3.6189,-.6594,.7592;.9351,2.2715,-.1176;-2.5367,-.7509,-.3405;-1.1711,.1071,-1.2046;-1.0109,.7532,-.4837;-.5306,1.8235,.907;-.1911,1.1665,1.562;.6632,-1.897,-.6208;1.4035,-1.3469,-.2937;.4034,1.4815,-3.0577;.8876,.8301,-3.5798;-.2143,.955,-2.5042;-.9758,-2.3021,1.6348;-1.8206,-2.0099,1.2209;-1.1709,-3.1146,2.1169;.6122,-.1347,2.4321;1.3726,-.1988,1.8206;.0613,-.9174,2.2298; 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 CONF189 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 45 610.6725584060 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) -0.0267596726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987546 0.000000 0.964667 1.566529 0.000000 4.580112 4.130478 5.417234 0.000000 3.423932 3.343720 4.312083 3.916175 0.000000 3.151450 3.664826 3.883189 4.913820 2.109727 0.000000 2.740214 1.764485 3.249123 3.539628 3.651146 4.776289 0.000000 3.146020 2.237549 3.697774 3.896593 3.281708 4.711452 0.979615 0.000000 5.802992 5.870930 6.731394 4.352363 2.987225 3.419218 6.082038 5.874702 0.000000 6.212580 6.209024 7.158976 3.991218 3.595236 4.133910 6.261429 6.131362 0.965323 0.000000 2.931830 2.092920 3.620887 2.561924 3.349414 4.519832 0.978240 1.540208 5.412413 5.486151 0.000000 5.187819 5.145945 6.130423 3.857406 2.151307 3.115322 5.231344 4.953730 0.982578 1.545543 4.608461 0.000000 4.064990 3.789364 4.980607 3.459899 0.986071 2.995549 3.646477 3.210110 2.798558 3.230463 3.209682 1.829726 0.000000 3.777787 3.415155 4.721248 2.494881 1.552853 3.232476 3.132096 2.915661 3.026609 3.215846 2.495255 2.147266 0.981209 0.000000 3.683093 3.235787 4.551381 0.964679 3.115279 4.125933 2.800509 3.134047 4.110072 3.965417 1.843590 3.494057 2.795604 1.819484 0.000000 3.250527 3.050036 4.109222 1.567227 3.166883 3.634066 3.154588 3.609726 4.051084 3.965870 2.304429 3.577352 3.120355 2.242243 0.987871 0.000000 2.793385 3.209725 3.486747 5.074305 1.794513 0.977171 4.290814 4.103837 3.924492 4.666033 4.207484 3.410483 2.778809 3.137604 4.195365 3.857272 0.000000 1.824311 2.329335 2.515279 4.830142 2.183828 1.549869 3.642358 3.612889 4.554389 5.177473 3.652843 3.985382 3.094009 3.205654 3.903109 3.507622 0.978611 0.000000 4.372703 3.681190 4.980168 4.790035 3.040406 4.891706 2.821070 1.854263 5.563552 5.943980 3.090397 4.583796 2.793168 3.025914 4.087560 4.668368 4.173761 4.079235 0.000000 4.414824 3.844878 4.917255 5.586236 3.231577 4.867624 3.330491 2.386683 5.925644 6.430697 3.750541 4.971790 3.225262 3.632653 4.809352 5.264457 4.030293 3.975470 0.965109 0.000000 4.152729 3.583294 4.895516 4.249868 2.157566 4.145293 2.959509 2.130060 4.582418 4.984693 2.958038 3.603518 1.822964 2.181225 3.534241 4.071720 3.528605 3.578099 0.982415 1.544902 0.000000 4.337650 4.832852 5.101496 4.714846 3.204793 1.861671 5.789934 5.881312 2.752700 3.232794 5.257421 2.957110 3.728951 3.718079 4.212917 3.556977 2.817481 3.208281 6.183677 6.362047 5.321682 0.000000 4.842928 5.178710 5.690027 4.468759 2.970086 2.262818 5.871114 5.859798 1.782066 2.295815 5.264585 2.129756 3.284351 3.346019 4.056812 3.586207 3.094157 3.623384 5.953380 6.200568 5.024677 0.985077 0.000000 5.086656 5.671965 5.767953 5.566531 4.089364 2.540429 6.720365 6.824390 3.264719 3.723415 6.199866 3.673032 4.627311 4.663509 5.124335 4.426689 3.513019 3.945067 7.097824 7.228458 6.231475 0.964673 1.563725 0.000000 2.817538 3.159647 3.521987 3.255850 3.682197 3.066213 4.090146 4.617769 4.485352 4.579970 3.520682 4.240600 4.057665 3.453240 2.732459 1.759380 3.525399 3.086416 5.726588 6.095107 5.122304 2.802719 3.301816 3.486956 0.000000 1.856190 2.314274 2.549509 3.641440 3.450860 2.828092 3.532213 4.062239 4.889951 5.123891 3.170274 4.500913 3.964378 3.449284 2.923481 2.091937 3.057326 2.406097 5.249830 5.518932 4.749082 3.158107 3.719748 3.880635 0.977961 0.000000 3.201160 3.643612 3.956342 3.630345 3.337248 2.404678 4.625900 4.988660 3.775584 3.971542 4.055020 3.658388 3.789972 3.362100 3.100461 2.202809 3.073666 2.890350 5.816319 6.122776 5.098318 1.829463 2.398524 2.521644 0.978329 1.550315 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2223,-2.0893,-.8768;1.8918,-1.5655,-.3743;1.6965,-2.8185,-1.2939;.2213,.1467,2.993;-.1538,1.045,-.8003;-1.3787,-.4688,-1.6121;2.8167,-.4857,.6708;2.9029,.3539,.1736;-2.7453,1.9568,.3728;-2.8843,2.0191,1.326;2.0811,-.3135,1.2922;-1.7706,1.9943,.2547;.0039,1.7075,-.0872;.1557,1.1657,.7166;.434,-.0213,2.0672;-.1201,-.7879,1.7821;-.5212,-.2258,-2.0128;.1,-.9212,-1.716;2.7249,2.0103,-.6407;2.8434,1.9535,-1.5968;1.7518,2.0127,-.5051;-2.853,-.6547,-.4907;-2.9469,.2671,-.1563;-3.7309,-.9365,-.7743;-.9295,-2.1048,.942;-.227,-2.2336,.2739;-1.6537,-1.6564,.4607; 0.8835172 0.6171613 0.5179521 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= 1.51D-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 -688.329303059842 -688.329303060 1 6.859577538155e+02 -2.848192823743e+03 8.632502708028e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.200S Sat Oct 1 17:51:57 2022 -19.12952 -19.12876 -19.12826 -19.12607 -19.12281 -19.11922 -19.11557 -19.11479 -19.11411 -1.02912 -1.02129 -1.01732 -1.01499 -1.00924 -1.00665 -1.00034 -0.99296 -0.99224 -0.54667 -0.54312 -0.53728 -0.53219 -0.52886 -0.52658 -0.52453 -0.52144 -0.51940 -0.44569 -0.43255 -0.41134 -0.40821 -0.40157 -0.39244 -0.39084 -0.38315 -0.36769 -0.33128 -0.32967 -0.32695 -0.32581 -0.32296 -0.31935 -0.31813 -0.31639 -0.31504 0.00486 0.03750 0.04708 0.05296 0.07192 0.08408 0.09447 0.10223 0.10818 0.11508 0.12734 0.13473 0.13967 0.14594 0.15394 0.15682 0.16069 0.16726 0.17784 0.18086 0.18757 0.19599 0.19773 0.20708 0.21552 0.21648 0.22122 0.22626 0.23456 0.24305 0.24908 0.25130 0.26093 0.26414 0.26848 0.27115 0.27474 0.27719 0.28074 0.28355 0.28728 0.29232 0.29846 0.31148 0.32477 0.34752 0.39925 0.41729 0.42727 0.44045 0.45841 0.47464 0.49526 0.50947 0.51031 0.52361 0.52998 0.53783 0.54636 0.56441 0.57121 0.57622 0.58720 0.59610 0.61250 0.61663 0.62867 0.65251 0.66352 0.66482 0.68272 0.69362 0.91672 0.92497 0.95215 0.95912 0.96685 0.97763 0.99597 1.00591 1.01440 1.02211 1.03923 1.04189 1.04550 1.05461 1.05901 1.06188 1.07043 1.07416 1.08249 1.08922 1.09194 1.09756 1.10982 1.11476 1.13655 1.15197 1.21157 1.23541 1.24535 1.26063 1.27237 1.27817 1.29544 1.29958 1.30876 1.31899 1.33682 1.34261 1.35227 1.36862 1.38340 1.39611 1.42059 1.42196 1.44243 1.46035 1.46783 1.49261 1.50532 1.51080 1.53487 1.54701 1.55133 1.56960 1.57910 1.58301 1.61438 1.62695 1.65692 1.66862 1.67903 1.69286 1.71337 1.73054 1.73375 1.75366 1.75806 1.78097 1.78518 1.81192 1.81840 1.85054 2.02411 2.03348 2.04944 2.06475 2.07454 2.14592 2.18725 2.22670 2.29325 2.31135 2.34604 2.36208 2.36649 2.38600 2.41023 2.44255 2.45169 2.51268 2.52312 2.53294 2.55370 2.57693 2.60643 2.67804 2.69747 2.71001 2.71929 2.72833 2.73366 2.74357 2.76488 2.78381 2.81163 2.82255 2.85166 2.87618 3.06442 3.07014 3.07343 3.08780 3.09307 3.11084 3.11615 3.12830 3.13641 3.13850 3.14536 3.16111 3.17008 3.17967 3.18622 3.19408 3.20927 3.21370 3.30569 3.31061 3.31460 3.31737 3.32499 3.33959 3.35473 3.37046 3.38916 3.69763 3.70609 3.70835 3.71252 3.72586 3.74119 3.74918 3.75280 3.80213 3.90921 3.91500 3.92027 3.92448 3.92889 3.93267 3.94471 3.95065 3.95973 5.00063 5.00455 5.01427 5.02071 5.02615 5.03631 5.04119 5.06649 5.22764 5.34180 5.38574 5.40391 5.42054 5.43805 5.45889 5.46188 5.50698 5.51117 5.65255 5.65652 5.66400 5.67505 5.68367 5.69220 5.71049 5.76932 5.79568 49.87039 49.88874 49.90696 49.91447 49.92344 49.93446 49.94806 49.95270 49.99268 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 -0.766367 0.397040 0.360766 0.352719 0.396959 0.364749 -0.740302 0.391841 -0.720086 0.314292 0.358508 0.408347 -0.803038 0.399839 -0.750546 0.379836 -0.739094 0.376766 -0.733034 0.314615 0.410476 -0.771303 0.414245 0.355525 -0.727947 0.365550 0.389643 -0.00000 -3.7602 -2.0451 1.3986 4.5031 -63.1160 -70.5983 -54.5180 -3.1403 -12.0818 11.0387 -0.3719 -7.8542 8.2261 -3.1403 -12.0818 11.0387 -100.1973 -34.9893 49.4996 14.0806 -33.6115 -30.4929 5.2510 16.5487 -21.5085 -16.0681 -1424.5195 -960.5950 -463.2851 56.1683 -84.6602 -85.6722 87.8038 -56.4636 22.7571 -441.9087 -271.9923 -204.7922 56.0131 -43.5592 -8.5830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3293031 RMSD=1.559e-09 Dipole=-0.4960706,-0.628738,1.5803052 Quadrupole=8.4724023,-4.4474469,-4.0249554,-6.9549504,-9.3071762,0.6361872 PG=C01 [X(H18O9)] 0 2.559076989 -0.1149445776 0.3955562411 0 2.3746096653 0.7544659048 -0.0349609095 0 3.5185271701 -0.202664355 0.4439635724 0 -1.1369221129 2.4032660123 1.3832956964 0 -0.5087712124 -0.6054305636 -1.0435539507 0 0.183801316 -2.1752719034 0.1840005546 0 1.7274925063 2.2591461882 -0.6911501619 0 1.3718063897 2.0309817316 -1.5749338132 0 -3.1200944207 -1.2960650648 0.2321922183 0 -3.6189054329 -0.6594229644 0.7591858387 0 0.9350965696 2.2714623543 -0.1176434942 0 -2.5367345895 -0.7508961451 -0.3404696666 0 -1.1711019166 0.1071055119 -1.2046333033 0 -1.0109343523 0.7531539063 -0.4837045215 0 -0.5305811449 1.8235045081 0.9070263705 0 -0.1910980751 1.1664552955 1.5619506821 0 0.6631630815 -1.896973732 -0.6207509224 0 1.4035464065 -1.3469392973 -0.2936811829 0 0.4033848204 1.4815135997 -3.0576800435 0 0.8875623725 0.8300743295 -3.5798243855 0 -0.2143301392 0.954981648 -2.5042071249 0 -0.9758462863 -2.3021090641 1.6348444473 0 -1.8206342731 -2.0098945252 1.2209344955 0 -1.1709456448 -3.1146082917 2.1168969769 0 0.6121687141 -0.1346781743 2.4321417651 0 1.3726387054 -0.1988382557 1.8206060855 0 0.0612898949 -0.9174431505 2.2298090811 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5591,-.1149,.3956;2.3746,.7545,-.035;3.5185,-.2027,.444;-1.1369,2.4033,1.3833;-.5088,-.6054,-1.0436;.1838,-2.1753,.184;1.7275,2.2591,-.6912;1.3718,2.031,-1.5749;-3.1201,-1.2961,.2322;-3.6189,-.6594,.7592;.9351,2.2715,-.1176;-2.5367,-.7509,-.3405;-1.1711,.1071,-1.2046;-1.0109,.7532,-.4837;-.5306,1.8235,.907;-.1911,1.1665,1.562;.6632,-1.897,-.6208;1.4035,-1.3469,-.2937;.4034,1.4815,-3.0577;.8876,.8301,-3.5798;-.2143,.955,-2.5042;-.9758,-2.3021,1.6348;-1.8206,-2.0099,1.2209;-1.1709,-3.1146,2.1169;.6122,-.1347,2.4321;1.3726,-.1988,1.8206;.0613,-.9174,2.2298; 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 CONF189 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 45 610.6725584060 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) -0.0267596726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987546 0.000000 0.964667 1.566529 0.000000 4.580112 4.130478 5.417234 0.000000 3.423932 3.343720 4.312083 3.916175 0.000000 3.151450 3.664826 3.883189 4.913820 2.109727 0.000000 2.740214 1.764485 3.249123 3.539628 3.651146 4.776289 0.000000 3.146020 2.237549 3.697774 3.896593 3.281708 4.711452 0.979615 0.000000 5.802992 5.870930 6.731394 4.352363 2.987225 3.419218 6.082038 5.874702 0.000000 6.212580 6.209024 7.158976 3.991218 3.595236 4.133910 6.261429 6.131362 0.965323 0.000000 2.931830 2.092920 3.620887 2.561924 3.349414 4.519832 0.978240 1.540208 5.412413 5.486151 0.000000 5.187819 5.145945 6.130423 3.857406 2.151307 3.115322 5.231344 4.953730 0.982578 1.545543 4.608461 0.000000 4.064990 3.789364 4.980607 3.459899 0.986071 2.995549 3.646477 3.210110 2.798558 3.230463 3.209682 1.829726 0.000000 3.777787 3.415155 4.721248 2.494881 1.552853 3.232476 3.132096 2.915661 3.026609 3.215846 2.495255 2.147266 0.981209 0.000000 3.683093 3.235787 4.551381 0.964679 3.115279 4.125933 2.800509 3.134047 4.110072 3.965417 1.843590 3.494057 2.795604 1.819484 0.000000 3.250527 3.050036 4.109222 1.567227 3.166883 3.634066 3.154588 3.609726 4.051084 3.965870 2.304429 3.577352 3.120355 2.242243 0.987871 0.000000 2.793385 3.209725 3.486747 5.074305 1.794513 0.977171 4.290814 4.103837 3.924492 4.666033 4.207484 3.410483 2.778809 3.137604 4.195365 3.857272 0.000000 1.824311 2.329335 2.515279 4.830142 2.183828 1.549869 3.642358 3.612889 4.554389 5.177473 3.652843 3.985382 3.094009 3.205654 3.903109 3.507622 0.978611 0.000000 4.372703 3.681190 4.980168 4.790035 3.040406 4.891706 2.821070 1.854263 5.563552 5.943980 3.090397 4.583796 2.793168 3.025914 4.087560 4.668368 4.173761 4.079235 0.000000 4.414824 3.844878 4.917255 5.586236 3.231577 4.867624 3.330491 2.386683 5.925644 6.430697 3.750541 4.971790 3.225262 3.632653 4.809352 5.264457 4.030293 3.975470 0.965109 0.000000 4.152729 3.583294 4.895516 4.249868 2.157566 4.145293 2.959509 2.130060 4.582418 4.984693 2.958038 3.603518 1.822964 2.181225 3.534241 4.071720 3.528605 3.578099 0.982415 1.544902 0.000000 4.337650 4.832852 5.101496 4.714846 3.204793 1.861671 5.789934 5.881312 2.752700 3.232794 5.257421 2.957110 3.728951 3.718079 4.212917 3.556977 2.817481 3.208281 6.183677 6.362047 5.321682 0.000000 4.842928 5.178710 5.690027 4.468759 2.970086 2.262818 5.871114 5.859798 1.782066 2.295815 5.264585 2.129756 3.284351 3.346019 4.056812 3.586207 3.094157 3.623384 5.953380 6.200568 5.024677 0.985077 0.000000 5.086656 5.671965 5.767953 5.566531 4.089364 2.540429 6.720365 6.824390 3.264719 3.723415 6.199866 3.673032 4.627311 4.663509 5.124335 4.426689 3.513019 3.945067 7.097824 7.228458 6.231475 0.964673 1.563725 0.000000 2.817538 3.159647 3.521987 3.255850 3.682197 3.066213 4.090146 4.617769 4.485352 4.579970 3.520682 4.240600 4.057665 3.453240 2.732459 1.759380 3.525399 3.086416 5.726588 6.095107 5.122304 2.802719 3.301816 3.486956 0.000000 1.856190 2.314274 2.549509 3.641440 3.450860 2.828092 3.532213 4.062239 4.889951 5.123891 3.170274 4.500913 3.964378 3.449284 2.923481 2.091937 3.057326 2.406097 5.249830 5.518932 4.749082 3.158107 3.719748 3.880635 0.977961 0.000000 3.201160 3.643612 3.956342 3.630345 3.337248 2.404678 4.625900 4.988660 3.775584 3.971542 4.055020 3.658388 3.789972 3.362100 3.100461 2.202809 3.073666 2.890350 5.816319 6.122776 5.098318 1.829463 2.398524 2.521644 0.978329 1.550315 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2223,-2.0893,-.8768;1.8918,-1.5655,-.3743;1.6965,-2.8185,-1.2939;.2213,.1467,2.993;-.1538,1.045,-.8003;-1.3787,-.4688,-1.6121;2.8167,-.4857,.6708;2.9029,.3539,.1736;-2.7453,1.9568,.3728;-2.8843,2.0191,1.326;2.0811,-.3135,1.2922;-1.7706,1.9943,.2547;.0039,1.7075,-.0872;.1557,1.1657,.7166;.434,-.0213,2.0672;-.1201,-.7879,1.7821;-.5212,-.2258,-2.0128;.1,-.9212,-1.716;2.7249,2.0103,-.6407;2.8434,1.9535,-1.5968;1.7518,2.0127,-.5051;-2.853,-.6547,-.4907;-2.9469,.2671,-.1563;-3.7309,-.9365,-.7743;-.9295,-2.1048,.942;-.227,-2.2336,.2739;-1.6537,-1.6564,.4607; 0.8835172 0.6171613 0.5179521 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= 1.51D-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 -688.329303059842 -688.329303060 1 6.859577538155e+02 -2.848192823743e+03 8.632502708028e+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 7.8311 158.32 0.0200 0.000 45 46 0.69289 -688.041514242 2 Singlet-A 7.8942 157.06 0.0400 0.000 43 46 0.37478 44 46 0.56594 3 Singlet-A 7.9219 156.51 0.0446 0.000 42 46 -0.17070 43 46 0.54607 44 46 -0.35458 44 47 0.12940 4 Singlet-A 7.9603 155.75 0.0881 0.000 42 46 0.66905 43 46 0.13193 44 46 -0.10378 5 Singlet-A 8.0486 154.04 0.0674 0.000 38 46 -0.10995 39 46 -0.16013 40 46 -0.10755 41 46 0.61484 41 47 -0.13473 43 46 0.13947 6 Singlet-A 8.0850 153.35 0.0640 0.000 40 46 0.65560 40 47 0.12128 41 46 0.10209 7 Singlet-A 8.1202 152.69 0.0693 0.000 39 46 0.64776 41 46 0.16717 8 Singlet-A 8.1903 151.38 0.0598 0.000 38 46 0.66386 41 47 -0.10179 9 Singlet-A 8.2563 150.17 0.1871 0.000 37 46 0.66018 39 47 -0.12739 10 Singlet-A 8.8264 140.47 0.0227 0.000 41 46 0.15870 41 47 0.17800 41 48 0.11006 41 49 -0.12715 44 46 0.16751 44 47 0.53864 44 48 0.15225 44 49 -0.17131 11 Singlet-A 8.8371 140.30 0.0015 0.000 45 47 0.68882 12 Singlet-A 8.9423 138.65 0.0282 0.000 43 47 0.63604 44 47 -0.13847 13 Singlet-A 8.9796 138.07 0.0067 0.000 40 46 0.10142 40 47 -0.12967 41 47 -0.38516 42 47 0.40547 44 47 0.25045 44 48 -0.15531 14 Singlet-A 8.9912 137.90 0.0142 0.000 40 47 0.11379 41 47 0.28334 42 47 0.52850 44 47 -0.16967 44 48 0.10079 45 48 0.15316 15 Singlet-A 9.0525 136.96 0.0193 0.000 37 46 -0.17566 37 48 0.12994 39 47 -0.30414 39 48 0.12555 39 50 0.10204 40 47 0.35135 41 47 -0.15812 45 48 0.32441 16 Singlet-A 9.0753 136.62 0.0057 0.000 39 47 0.10116 40 47 -0.32414 45 48 0.56976 17 Singlet-A 9.0923 136.36 0.0240 0.000 37 47 0.13249 39 47 0.39244 39 48 -0.19631 40 46 -0.12695 40 47 0.28229 43 47 0.16308 43 48 0.19773 44 48 -0.11406 45 48 0.14405 18 Singlet-A 9.1177 135.98 0.0089 0.000 36 46 -0.10604 37 47 0.34419 37 50 -0.11129 38 47 0.22974 39 46 0.14444 39 47 -0.11979 39 48 -0.17404 40 48 0.20866 41 47 0.12381 41 48 0.15144 44 48 -0.25440 19 Singlet-A 9.1410 135.64 0.0029 0.000 36 46 0.22275 37 47 0.18756 38 47 0.13580 39 48 -0.14122 40 48 0.11617 41 47 -0.12781 41 48 -0.15496 42 48 -0.19247 43 48 -0.22328 44 48 0.41291 20 Singlet-A 9.1637 135.30 0.0133 0.000 37 47 0.10375 38 49 0.11330 39 47 -0.16763 40 47 -0.11629 40 48 0.11078 43 48 0.55884 44 48 0.19435 PT3558S Sat Oct 1 17:59:29 2022 -19.12952 -19.12876 -19.12826 -19.12607 -19.12281 -19.11922 -19.11557 -19.11479 -19.11411 -1.02912 -1.02129 -1.01732 -1.01499 -1.00924 -1.00665 -1.00034 -0.99296 -0.99224 -0.54667 -0.54312 -0.53728 -0.53219 -0.52886 -0.52658 -0.52453 -0.52144 -0.51940 -0.44569 -0.43255 -0.41134 -0.40821 -0.40157 -0.39244 -0.39084 -0.38315 -0.36769 -0.33128 -0.32967 -0.32695 -0.32581 -0.32296 -0.31935 -0.31813 -0.31639 -0.31504 0.00486 0.03750 0.04708 0.05296 0.07192 0.08408 0.09447 0.10223 0.10818 0.11508 0.12734 0.13473 0.13967 0.14594 0.15394 0.15682 0.16069 0.16726 0.17784 0.18086 0.18757 0.19599 0.19773 0.20708 0.21552 0.21648 0.22122 0.22626 0.23456 0.24305 0.24908 0.25130 0.26093 0.26414 0.26848 0.27115 0.27474 0.27719 0.28074 0.28355 0.28728 0.29232 0.29846 0.31148 0.32477 0.34752 0.39925 0.41729 0.42727 0.44045 0.45841 0.47464 0.49526 0.50947 0.51031 0.52361 0.52998 0.53783 0.54636 0.56441 0.57121 0.57622 0.58720 0.59610 0.61250 0.61663 0.62867 0.65251 0.66352 0.66482 0.68272 0.69362 0.91672 0.92497 0.95215 0.95912 0.96685 0.97763 0.99597 1.00591 1.01440 1.02211 1.03923 1.04189 1.04550 1.05461 1.05901 1.06188 1.07043 1.07416 1.08249 1.08922 1.09194 1.09756 1.10982 1.11476 1.13655 1.15197 1.21157 1.23541 1.24535 1.26063 1.27237 1.27817 1.29544 1.29958 1.30876 1.31899 1.33682 1.34261 1.35227 1.36862 1.38340 1.39611 1.42059 1.42196 1.44243 1.46035 1.46783 1.49261 1.50532 1.51080 1.53487 1.54701 1.55133 1.56960 1.57910 1.58301 1.61438 1.62695 1.65692 1.66862 1.67903 1.69286 1.71337 1.73054 1.73375 1.75366 1.75806 1.78097 1.78518 1.81192 1.81840 1.85054 2.02411 2.03348 2.04944 2.06475 2.07454 2.14592 2.18725 2.22670 2.29325 2.31135 2.34604 2.36208 2.36649 2.38600 2.41023 2.44255 2.45169 2.51268 2.52312 2.53294 2.55370 2.57693 2.60643 2.67804 2.69747 2.71001 2.71929 2.72833 2.73366 2.74357 2.76488 2.78381 2.81163 2.82255 2.85166 2.87618 3.06442 3.07014 3.07343 3.08780 3.09307 3.11084 3.11615 3.12830 3.13641 3.13850 3.14536 3.16111 3.17008 3.17967 3.18622 3.19408 3.20927 3.21370 3.30569 3.31061 3.31460 3.31737 3.32499 3.33959 3.35473 3.37046 3.38916 3.69763 3.70609 3.70835 3.71252 3.72586 3.74119 3.74918 3.75280 3.80213 3.90921 3.91500 3.92027 3.92448 3.92889 3.93267 3.94471 3.95065 3.95973 5.00063 5.00455 5.01427 5.02071 5.02615 5.03631 5.04119 5.06649 5.22764 5.34180 5.38574 5.40391 5.42054 5.43805 5.45889 5.46188 5.50698 5.51117 5.65255 5.65652 5.66400 5.67505 5.68367 5.69220 5.71049 5.76932 5.79568 49.87039 49.88874 49.90696 49.91447 49.92344 49.93446 49.94806 49.95270 49.99268 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 -0.766367 0.397040 0.360766 0.352719 0.396959 0.364749 -0.740302 0.391841 -0.720086 0.314292 0.358508 0.408347 -0.803038 0.399839 -0.750546 0.379836 -0.739094 0.376766 -0.733034 0.314615 0.410476 -0.771303 0.414245 0.355525 -0.727947 0.365550 0.389643 -0.00000 -3.7602 -2.0451 1.3986 4.5031 -63.1160 -70.5983 -54.5180 -3.1403 -12.0818 11.0387 -0.3719 -7.8542 8.2261 -3.1403 -12.0818 11.0387 -100.1973 -34.9893 49.4996 14.0806 -33.6115 -30.4929 5.2510 16.5487 -21.5085 -16.0681 -1424.5195 -960.5950 -463.2851 56.1683 -84.6602 -85.6722 87.8038 -56.4636 22.7571 -441.9087 -271.9923 -204.7922 56.0131 -43.5592 -8.5830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3293031 RMSD=1.558e-09 PG=C01 [X(H18O9)] 0 2.559076989 -0.1149445776 0.3955562411 0 2.3746096653 0.7544659048 -0.0349609095 0 3.5185271701 -0.202664355 0.4439635724 0 -1.1369221129 2.4032660123 1.3832956964 0 -0.5087712124 -0.6054305636 -1.0435539507 0 0.183801316 -2.1752719034 0.1840005546 0 1.7274925063 2.2591461882 -0.6911501619 0 1.3718063897 2.0309817316 -1.5749338132 0 -3.1200944207 -1.2960650648 0.2321922183 0 -3.6189054329 -0.6594229644 0.7591858387 0 0.9350965696 2.2714623543 -0.1176434942 0 -2.5367345895 -0.7508961451 -0.3404696666 0 -1.1711019166 0.1071055119 -1.2046333033 0 -1.0109343523 0.7531539063 -0.4837045215 0 -0.5305811449 1.8235045081 0.9070263705 0 -0.1910980751 1.1664552955 1.5619506821 0 0.6631630815 -1.896973732 -0.6207509224 0 1.4035464065 -1.3469392973 -0.2936811829 0 0.4033848204 1.4815135997 -3.0576800435 0 0.8875623725 0.8300743295 -3.5798243855 0 -0.2143301392 0.954981648 -2.5042071249 0 -0.9758462863 -2.3021090641 1.6348444473 0 -1.8206342731 -2.0098945252 1.2209344955 0 -1.1709456448 -3.1146082917 2.1168969769 0 0.6121687141 -0.1346781743 2.4321417651 0 1.3726387054 -0.1988382557 1.8206060855 0 0.0612898949 -0.9174431505 2.2298090811 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5591,-.1149,.3956;2.3746,.7545,-.035;3.5185,-.2027,.444;-1.1369,2.4033,1.3833;-.5088,-.6054,-1.0436;.1838,-2.1753,.184;1.7275,2.2591,-.6912;1.3718,2.031,-1.5749;-3.1201,-1.2961,.2322;-3.6189,-.6594,.7592;.9351,2.2715,-.1176;-2.5367,-.7509,-.3405;-1.1711,.1071,-1.2046;-1.0109,.7532,-.4837;-.5306,1.8235,.907;-.1911,1.1665,1.562;.6632,-1.897,-.6208;1.4035,-1.3469,-.2937;.4034,1.4815,-3.0577;.8876,.8301,-3.5798;-.2143,.955,-2.5042;-.9758,-2.3021,1.6348;-1.8206,-2.0099,1.2209;-1.1709,-3.1146,2.1169;.6122,-.1347,2.4321;1.3726,-.1988,1.8206;.0613,-.9174,2.2298; 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 CONF189 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 45 610.6725584060 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) -0.0267596726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987546 0.000000 0.964667 1.566529 0.000000 4.580112 4.130478 5.417234 0.000000 3.423932 3.343720 4.312083 3.916175 0.000000 3.151450 3.664826 3.883189 4.913820 2.109727 0.000000 2.740214 1.764485 3.249123 3.539628 3.651146 4.776289 0.000000 3.146020 2.237549 3.697774 3.896593 3.281708 4.711452 0.979615 0.000000 5.802992 5.870930 6.731394 4.352363 2.987225 3.419218 6.082038 5.874702 0.000000 6.212580 6.209024 7.158976 3.991218 3.595236 4.133910 6.261429 6.131362 0.965323 0.000000 2.931830 2.092920 3.620887 2.561924 3.349414 4.519832 0.978240 1.540208 5.412413 5.486151 0.000000 5.187819 5.145945 6.130423 3.857406 2.151307 3.115322 5.231344 4.953730 0.982578 1.545543 4.608461 0.000000 4.064990 3.789364 4.980607 3.459899 0.986071 2.995549 3.646477 3.210110 2.798558 3.230463 3.209682 1.829726 0.000000 3.777787 3.415155 4.721248 2.494881 1.552853 3.232476 3.132096 2.915661 3.026609 3.215846 2.495255 2.147266 0.981209 0.000000 3.683093 3.235787 4.551381 0.964679 3.115279 4.125933 2.800509 3.134047 4.110072 3.965417 1.843590 3.494057 2.795604 1.819484 0.000000 3.250527 3.050036 4.109222 1.567227 3.166883 3.634066 3.154588 3.609726 4.051084 3.965870 2.304429 3.577352 3.120355 2.242243 0.987871 0.000000 2.793385 3.209725 3.486747 5.074305 1.794513 0.977171 4.290814 4.103837 3.924492 4.666033 4.207484 3.410483 2.778809 3.137604 4.195365 3.857272 0.000000 1.824311 2.329335 2.515279 4.830142 2.183828 1.549869 3.642358 3.612889 4.554389 5.177473 3.652843 3.985382 3.094009 3.205654 3.903109 3.507622 0.978611 0.000000 4.372703 3.681190 4.980168 4.790035 3.040406 4.891706 2.821070 1.854263 5.563552 5.943980 3.090397 4.583796 2.793168 3.025914 4.087560 4.668368 4.173761 4.079235 0.000000 4.414824 3.844878 4.917255 5.586236 3.231577 4.867624 3.330491 2.386683 5.925644 6.430697 3.750541 4.971790 3.225262 3.632653 4.809352 5.264457 4.030293 3.975470 0.965109 0.000000 4.152729 3.583294 4.895516 4.249868 2.157566 4.145293 2.959509 2.130060 4.582418 4.984693 2.958038 3.603518 1.822964 2.181225 3.534241 4.071720 3.528605 3.578099 0.982415 1.544902 0.000000 4.337650 4.832852 5.101496 4.714846 3.204793 1.861671 5.789934 5.881312 2.752700 3.232794 5.257421 2.957110 3.728951 3.718079 4.212917 3.556977 2.817481 3.208281 6.183677 6.362047 5.321682 0.000000 4.842928 5.178710 5.690027 4.468759 2.970086 2.262818 5.871114 5.859798 1.782066 2.295815 5.264585 2.129756 3.284351 3.346019 4.056812 3.586207 3.094157 3.623384 5.953380 6.200568 5.024677 0.985077 0.000000 5.086656 5.671965 5.767953 5.566531 4.089364 2.540429 6.720365 6.824390 3.264719 3.723415 6.199866 3.673032 4.627311 4.663509 5.124335 4.426689 3.513019 3.945067 7.097824 7.228458 6.231475 0.964673 1.563725 0.000000 2.817538 3.159647 3.521987 3.255850 3.682197 3.066213 4.090146 4.617769 4.485352 4.579970 3.520682 4.240600 4.057665 3.453240 2.732459 1.759380 3.525399 3.086416 5.726588 6.095107 5.122304 2.802719 3.301816 3.486956 0.000000 1.856190 2.314274 2.549509 3.641440 3.450860 2.828092 3.532213 4.062239 4.889951 5.123891 3.170274 4.500913 3.964378 3.449284 2.923481 2.091937 3.057326 2.406097 5.249830 5.518932 4.749082 3.158107 3.719748 3.880635 0.977961 0.000000 3.201160 3.643612 3.956342 3.630345 3.337248 2.404678 4.625900 4.988660 3.775584 3.971542 4.055020 3.658388 3.789972 3.362100 3.100461 2.202809 3.073666 2.890350 5.816319 6.122776 5.098318 1.829463 2.398524 2.521644 0.978329 1.550315 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2223,-2.0893,-.8768;1.8918,-1.5655,-.3743;1.6965,-2.8185,-1.2939;.2213,.1467,2.993;-.1538,1.045,-.8003;-1.3787,-.4688,-1.6121;2.8167,-.4857,.6708;2.9029,.3539,.1736;-2.7453,1.9568,.3728;-2.8843,2.0191,1.326;2.0811,-.3135,1.2922;-1.7706,1.9943,.2547;.0039,1.7075,-.0872;.1557,1.1657,.7166;.434,-.0213,2.0672;-.1201,-.7879,1.7821;-.5212,-.2258,-2.0128;.1,-.9212,-1.716;2.7249,2.0103,-.6407;2.8434,1.9535,-1.5968;1.7518,2.0127,-.5051;-2.853,-.6547,-.4907;-2.9469,.2671,-.1563;-3.7309,-.9365,-.7743;-.9295,-2.1048,.942;-.227,-2.2336,.2739;-1.6537,-1.6564,.4607; 0.8835172 0.6171613 0.5179521 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= 9.07D-05 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336324941047 -688.353668330235 -0.017343389188 -688.353744199876 -0.000075869642 -688.353758458736 -0.000014258859 -688.353766056176 -0.000007597440 -688.353766111299 -0.000000055123 -688.353766130099 -0.000000018800 -688.353766130373 -0.000000000274 -688.353766130 8 6.858946896387e+02 -2.848415594605e+03 8.635116427719e+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. PT909S Sat Oct 1 18:01:23 2022 -19.12921 -19.12840 -19.12796 -19.12584 -19.12260 -19.11885 -19.11552 -19.11467 -19.11398 -1.02810 -1.02034 -1.01634 -1.01397 -1.00815 -1.00549 -0.99927 -0.99190 -0.99105 -0.54560 -0.54205 -0.53618 -0.53100 -0.52770 -0.52539 -0.52340 -0.52035 -0.51829 -0.44575 -0.43257 -0.41137 -0.40834 -0.40171 -0.39258 -0.39102 -0.38323 -0.36791 -0.33158 -0.32985 -0.32720 -0.32604 -0.32318 -0.31959 -0.31817 -0.31663 -0.31522 0.00395 0.03588 0.04545 0.05112 0.06999 0.08298 0.09276 0.10109 0.10738 0.11400 0.12636 0.13358 0.13793 0.14399 0.15234 0.15476 0.15893 0.16572 0.17643 0.17865 0.18566 0.19424 0.19480 0.20327 0.21178 0.21385 0.21650 0.22106 0.22995 0.23838 0.24379 0.24925 0.25494 0.26231 0.26548 0.26862 0.27008 0.27349 0.27808 0.28132 0.28384 0.28833 0.29392 0.30126 0.30916 0.33007 0.37830 0.39321 0.40671 0.42948 0.44745 0.45507 0.46568 0.48300 0.48803 0.49757 0.50688 0.51004 0.51791 0.52488 0.53087 0.53877 0.55065 0.55217 0.56035 0.56562 0.56866 0.57691 0.58677 0.60054 0.60809 0.61883 0.62827 0.65945 0.66349 0.67242 0.68980 0.69979 0.70191 0.70912 0.71452 0.71981 0.72877 0.74010 0.75072 0.75634 0.77065 0.78593 0.79532 0.80551 0.82920 0.83747 0.84765 0.85652 0.86628 0.86989 0.87574 0.87891 0.88251 0.89600 0.90339 0.91522 0.91776 0.92519 0.93679 0.94296 0.94678 0.95718 0.96318 0.97039 0.98850 0.99069 0.99954 1.00817 1.01228 1.01612 1.02355 1.02695 1.03326 1.03836 1.04438 1.05545 1.05960 1.06437 1.06913 1.07986 1.08694 1.10509 1.10535 1.11211 1.12884 1.13597 1.14088 1.15045 1.16431 1.17230 1.18150 1.19835 1.20644 1.21147 1.23006 1.24258 1.24452 1.25757 1.26918 1.28101 1.29382 1.30315 1.31274 1.32393 1.33408 1.33663 1.35755 1.36472 1.37423 1.38329 1.39815 1.40209 1.40623 1.42290 1.43592 1.44323 1.46951 1.48351 1.48732 1.49888 1.53814 1.54386 1.54799 1.54960 1.56341 1.57039 1.59408 1.59610 1.61501 1.63648 1.64089 1.65760 1.69704 1.72160 1.73739 1.76946 1.78520 1.80625 1.83813 1.86122 1.86788 1.92178 1.92793 1.97401 1.99253 2.01231 2.03013 2.05029 2.07730 2.11749 2.13675 2.18778 2.20564 2.23008 2.26452 2.27700 2.31015 2.32210 2.33899 2.34555 2.36941 2.69874 2.70824 2.71695 2.72518 2.74591 2.75119 2.76172 2.77465 2.79765 2.81271 2.84256 2.85322 2.86230 2.88487 2.93677 2.95405 3.02345 3.05865 3.10661 3.12640 3.14297 3.15723 3.17621 3.18223 3.20475 3.21099 3.23601 3.24537 3.26571 3.27946 3.28999 3.30200 3.31407 3.33582 3.35258 3.36086 3.37103 3.38092 3.39131 3.40977 3.42013 3.42429 3.42774 3.43462 3.44917 3.45212 3.46120 3.46539 3.47183 3.48680 3.49363 3.49985 3.51072 3.52886 3.53274 3.54667 3.56213 3.56302 3.58546 3.58915 3.60926 3.61964 3.81156 3.82098 3.83247 3.84465 3.85054 3.85376 3.88649 3.94153 3.95103 3.99673 4.01297 4.02503 4.04320 4.05089 4.05930 4.11509 4.12613 4.14452 4.16504 4.17676 4.18794 4.19470 4.21087 4.22493 4.22809 4.23064 4.24449 4.26491 4.31655 4.34234 4.34420 4.36272 4.39149 4.39516 4.39995 4.41948 4.43215 4.63396 4.64579 4.65249 4.66001 4.66564 4.67807 4.74583 4.79572 4.80161 4.83084 4.85739 4.86444 4.87246 4.89091 4.89777 4.92066 4.92433 4.94079 5.01532 5.03664 5.04753 5.04973 5.05401 5.06046 5.14235 5.16004 5.16808 5.17663 5.19279 5.20184 5.20924 5.22186 5.24325 5.25454 5.26235 5.27762 5.29040 5.29504 5.30884 5.31190 5.31758 5.32706 5.33487 5.34040 5.35028 5.36008 5.37178 5.37696 5.37773 5.39040 5.40210 5.40715 5.42672 5.43802 5.45359 5.45945 5.46708 5.48086 5.48850 5.52090 5.54260 5.54541 5.55301 5.56531 5.58338 5.59050 5.59537 5.59764 5.60367 5.61250 5.61529 5.63472 5.65190 5.65934 5.69528 5.71685 5.72852 5.73930 5.74804 5.76772 5.78207 5.80478 5.82623 5.83882 5.86026 5.86870 5.90164 5.92663 5.96118 5.97507 6.93172 6.94313 6.94974 6.96786 6.97713 6.99041 6.99899 7.00526 7.02682 7.02844 7.04181 7.04679 7.06423 7.07388 7.10142 7.11241 7.12801 7.17355 14.35696 14.36618 14.37086 14.37168 14.37577 14.38154 14.38229 14.39032 14.39281 14.39987 14.40454 14.40770 14.41310 14.41872 14.42602 14.43741 14.44413 14.44937 14.46344 14.47345 14.47640 14.48315 14.48951 14.49599 14.50640 14.51693 14.53217 14.67388 14.67747 14.68020 14.68588 14.68879 14.69748 14.71020 14.71586 14.80638 15.06475 15.06640 15.06734 15.07035 15.07202 15.07676 15.07874 15.08662 15.08957 50.01103 50.03082 50.03301 50.03586 50.05010 50.06422 50.06681 50.09883 50.10353 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 -0.747789 0.449626 0.317770 0.315075 0.447874 0.388917 -0.820183 0.423577 -0.771128 0.289461 0.386837 0.470268 -0.854198 0.408489 -0.734851 0.437627 -0.799131 0.389965 -0.771917 0.286149 0.472625 -0.746714 0.462167 0.306337 -0.821866 0.399894 0.415116 -0.00000 -3.6239 -1.9522 1.3702 4.3383 -61.8840 -69.6131 -54.0536 -3.1297 -11.6203 10.6053 -0.0338 -7.7629 7.7967 -3.1297 -11.6203 10.6053 -96.8896 -34.3167 48.2299 13.8851 -32.0363 -29.8569 5.0452 16.0435 -20.7324 -15.1639 -1401.2467 -951.7723 -458.2036 54.4293 -80.3302 -83.8137 84.9690 -55.4135 21.5313 -433.6167 -271.6925 -203.8498 54.1042 -42.4362 -8.5605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF189 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3537661 RMSD=8.210e-09 Dipole=-0.4868268,-0.5985181,1.5225185 Quadrupole=8.1992255,-4.2404809,-3.9587445,-6.5242127,-9.0754779,0.5568441 PG=C01 [X(H18O9)] 0 2.559076989 -0.1149445776 0.3955562411 0 2.3746096653 0.7544659048 -0.0349609095 0 3.5185271701 -0.202664355 0.4439635724 0 -1.1369221129 2.4032660123 1.3832956964 0 -0.5087712124 -0.6054305636 -1.0435539507 0 0.183801316 -2.1752719034 0.1840005546 0 1.7274925063 2.2591461882 -0.6911501619 0 1.3718063897 2.0309817316 -1.5749338132 0 -3.1200944207 -1.2960650648 0.2321922183 0 -3.6189054329 -0.6594229644 0.7591858387 0 0.9350965696 2.2714623543 -0.1176434942 0 -2.5367345895 -0.7508961451 -0.3404696666 0 -1.1711019166 0.1071055119 -1.2046333033 0 -1.0109343523 0.7531539063 -0.4837045215 0 -0.5305811449 1.8235045081 0.9070263705 0 -0.1910980751 1.1664552955 1.5619506821 0 0.6631630815 -1.896973732 -0.6207509224 0 1.4035464065 -1.3469392973 -0.2936811829 0 0.4033848204 1.4815135997 -3.0576800435 0 0.8875623725 0.8300743295 -3.5798243855 0 -0.2143301392 0.954981648 -2.5042071249 0 -0.9758462863 -2.3021090641 1.6348444473 0 -1.8206342731 -2.0098945252 1.2209344955 0 -1.1709456448 -3.1146082917 2.1168969769 0 0.6121687141 -0.1346781743 2.4321417651 0 1.3726387054 -0.1988382557 1.8206060855 0 0.0612898949 -0.9174431505 2.2298090811