Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF140 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:2.2803,-.3339,2.7474;1.9422,-.622,3.601;1.6911,.4072,2.4927;-.5101,-1.6483,.6908;-2.2703,1.594,1.0309;-1.2745,.5163,-2.2289;.983,1.68,-.7973;.1023,1.6753,-1.2582;.4434,1.5284,1.8952;-.2652,.8774,1.9027;1.4581,2.4455,-1.1362;.6523,1.6404,.944;-2.7356,.9932,.4416;-2.2773,.1367,.5511;-1.4558,-1.4706,.4503;-1.9573,-2.2121,.8032;-1.399,1.4511,-1.9642;-1.9467,1.3823,-1.1557;1.8161,-.8092,-1.5217;1.631,.1254,-1.2831;2.693,-.8143,-1.9172;1.1251,-2.0213,.8792;1.4693,-1.6647,.0375;1.5404,-1.4634,1.5697;-.9132,-1.2773,-2.3415;-1.2031,-1.4555,-1.4284;.0515,-1.2089,-2.2557; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211471/Gau-30541.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211471/" 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 CONF140 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 3 4 4 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 19 19 19 19 22 22 25 25 2 3 24 9 15 22 13 17 25 8 11 12 20 17 10 12 14 18 15 16 26 18 20 21 23 27 23 24 26 27 0.9622 0.9804 1.7917 1.7807 0.9919 1.6877 0.9617 0.9795 1.8331 0.994 0.9626 1.7728 1.7529 1.6741 0.9623 0.9803 0.9776 1.8235 1.8078 0.9622 1.8957 0.979 0.9822 0.9619 1.812 1.9525 0.9768 0.9801 0.9744 0.9709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 12 3 3 10 5 5 14 4 4 4 14 14 16 6 6 8 20 20 20 21 21 23 4 4 23 6 6 26 19 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 27 3 24 24 11 12 20 12 20 20 10 12 12 14 18 18 14 16 26 16 26 26 8 18 18 21 23 27 23 27 27 23 24 24 26 27 27 25 104.2156 104.4273 93.298 106.1255 106.8645 101.231 117.1124 115.1632 108.7449 95.018 104.3707 103.9956 104.5899 101.1995 94.721 125.3826 105.6587 96.5804 115.3323 96.2449 116.0452 97.3427 103.1349 99.3745 106.0667 101.7816 96.6489 121.7183 131.9225 93.0897 99.4739 111.3058 104.4701 93.5991 96.9782 103.0491 161.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 15 17 7 7 13 13 7 19 1 15 1 15 17 7 7 13 13 7 19 1 15 3 4 6 8 12 14 18 20 23 24 26 3 4 6 8 12 14 18 20 23 24 26 9 22 25 17 9 15 17 19 22 22 25 9 22 25 17 9 15 17 19 22 22 25 4 7 1 4 4 6 1 1 5 5 7 4 7 1 4 4 6 1 1 5 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8492 167.7804 172.3868 174.4797 171.3918 170.3644 179.2957 169.1432 177.0478 166.0262 179.4269 187.9068 176.4369 181.7643 179.7325 184.4567 173.8083 168.7434 177.6849 176.643 177.9074 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 24 24 2 2 3 3 8 8 11 11 20 20 11 11 12 12 20 20 8 8 8 11 11 11 12 12 12 5 5 5 18 18 18 5 5 14 14 14 14 16 16 26 26 4 4 14 14 16 16 8 8 18 18 20 20 21 21 27 27 20 21 23 6 26 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 25 25 9 9 9 9 22 22 22 22 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 27 27 27 27 27 10 12 10 12 4 23 4 23 3 10 3 10 3 10 6 18 6 18 6 18 21 23 27 21 23 27 21 23 27 4 16 26 4 16 26 6 8 6 8 23 24 23 24 23 24 6 27 6 27 6 27 26 27 26 27 4 24 4 24 4 24 25 25 25 19 19 -60.6036 -165.4716 43.519 -61.3489 72.7467 177.7559 -32.6099 72.3992 139.4109 41.5856 -101.0633 161.1115 31.8136 -66.0117 127.7572 -128.1634 -104.7691 -0.6897 7.0899 111.1693 128.0243 -102.1778 -8.9659 14.4405 144.2384 -122.5498 -121.3481 8.4498 101.6617 -23.0689 115.3672 -123.5424 78.6538 -142.9102 -21.8197 133.8968 35.7467 28.8298 -69.3203 -75.6613 33.733 141.5884 -109.0173 23.6903 133.0846 -110.5785 -13.7514 15.424 112.2511 138.6163 -124.5565 84.036 -19.0715 -15.6987 -118.8062 67.749 -45.1395 -174.9699 72.1416 -29.0856 -141.9741 -49.8755 -168.5055 52.3732 60.2731 -35.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 609.6666050353 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.19D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 36 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00124 0.00137 0.00247 0.00349 0.00399 0.00527 0.00661 0.00689 0.00745 0.00905 0.01011 0.01175 0.01224 0.01332 0.01377 0.01676 0.01974 0.02158 0.02804 0.03251 0.03311 0.03664 0.03857 0.03999 0.04116 0.04477 0.04662 0.04908 0.04967 0.05052 0.05120 0.05379 0.05566 0.05648 0.05692 0.06003 0.06068 0.06138 0.06388 0.06568 0.06628 0.06731 0.06801 0.07028 0.07295 0.07397 0.07555 0.07715 0.07944 0.08241 0.08596 0.09048 0.10220 0.11534 0.13068 0.17020 0.41693 0.44726 0.45078 0.47252 0.48398 0.49244 0.49302 0.49680 0.50435 0.50755 0.51251 0.51462 0.54625 0.54954 0.55021 0.55146 0.55406 0.56030 -5.82157149e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.82361 1.86118 3.45652 3.35349 1.87095 3.29060 1.82396 1.85472 3.49329 1.87315 1.82397 3.39070 3.37523 3.27386 1.82553 1.85665 1.85367 3.46641 3.41701 1.82387 3.56765 1.85355 1.85835 1.82323 3.44820 3.53145 1.84999 1.85206 1.84721 1.84624 1.83748 1.94589 1.59124 1.85736 1.79225 1.76694 2.07425 2.09548 1.82954 1.77133 1.86560 1.81877 1.83696 1.93085 1.67844 2.23227 1.84732 1.63054 2.02359 1.63986 2.04368 1.69909 1.79916 1.76877 1.85956 1.84985 1.75019 2.16767 2.22599 1.54727 1.75897 1.92579 1.82903 1.64065 1.69344 1.80771 2.88756 2.98965 3.08391 2.93124 2.95619 3.05738 3.00538 3.01439 3.08476 2.99029 3.03145 2.91668 3.21661 3.28707 3.07379 3.17689 3.15933 3.23044 2.97182 2.87795 3.09490 3.06903 3.08042 -1.22000 -3.09722 0.71795 -1.15926 1.27990 3.12010 -0.57115 1.26905 2.48427 0.63855 -1.75243 2.68504 0.65527 -1.19044 2.34492 -2.12184 -1.71958 0.09685 0.13465 1.95108 2.13430 -1.76452 -0.21077 0.10413 2.48848 -2.24095 -2.32073 0.06363 1.61738 -0.71653 1.79168 -2.37702 1.25316 -2.52181 -0.40732 2.38149 0.66224 0.50663 -1.21262 -1.18930 0.72763 2.49565 -1.87061 0.43917 2.35610 -1.96849 -0.27450 0.26549 1.95948 2.41223 -2.17696 1.54949 -0.26007 -0.22703 -2.03659 1.22299 -0.74590 -2.89076 1.42354 -0.51690 -2.48578 -0.71698 -2.81639 1.13319 0.86530 -0.80778 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00032 0.00006 0.00001 -0.00006 0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00011 0.00006 0.00031 0.00001 0.00001 -0.00000 -0.00016 -0.00004 0.00001 -0.00021 0.00001 -0.00000 -0.00000 0.00019 0.00058 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00016 -0.00009 -0.00004 0.00031 -0.00007 -0.00031 -0.00003 0.00022 -0.00025 -0.00048 -0.00005 -0.00005 0.00033 -0.00010 0.00001 -0.00004 0.00013 -0.00006 -0.00018 0.00024 0.00006 -0.00002 -0.00057 -0.00000 -0.00022 -0.00002 0.00022 -0.00005 0.00000 -0.00024 -0.00001 -0.00003 0.00006 -0.00006 -0.00003 -0.00012 0.00019 0.00019 -0.00001 -0.00013 0.00006 0.00022 0.00016 0.00007 0.00006 -0.00005 0.00001 -0.00011 -0.00004 -0.00013 -0.00003 -0.00005 -0.00009 -0.00000 0.00004 0.00004 -0.00021 -0.00010 -0.00036 -0.00011 -0.00051 -0.00027 0.00060 0.00027 0.00066 0.00033 0.00026 0.00068 0.00029 0.00071 0.00017 0.00059 0.00029 0.00021 0.00011 0.00002 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0.00038 0.00009 0.00013 0.00001 -0.00008 -0.00026 -0.00005 -0.00000 -0.00021 0.00009 -0.00015 0.00018 0.00004 0.00020 0.00002 -0.00022 -0.00013 -0.00026 0.00012 0.00011 0.00018 0.00023 0.00017 0.00022 -0.00010 -0.00000 -0.00013 -0.00003 0.00005 0.00014 0.00004 0.00013 0.00008 0.00017 0.00029 0.00023 0.00035 0.00028 0.00032 0.00025 -0.00000 -0.00005 0.00005 -0.00008 -0.00013 -0.00004 -0.00007 -0.00012 -0.00002 0.00004 -0.00001 0.00007 -0.00015 -0.00020 -0.00012 -0.00017 0.00002 -0.00015 0.00004 0.00002 0.00011 0.00018 0.00026 0.00022 0.00030 0.00009 -0.00001 0.00009 -0.00002 0.00024 0.00014 -0.00002 0.00002 0.00003 0.00007 0.00007 0.00006 0.00022 0.00020 0.00004 0.00002 -0.00010 -0.00011 -0.00002 -0.00022 -0.00014 -0.00000 0.00001 0.00015 0.00004 0.00004 -0.00018 0.00000 0.00002 -0.00003 -0.00004 0.00001 0.00015 0.00012 0.00038 0.00002 0.00002 0.00002 -0.00003 -0.00022 0.00002 -0.00020 0.00001 -0.00001 0.00000 0.00002 0.00061 0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00013 -0.00005 0.00001 0.00027 -0.00009 -0.00027 -0.00004 0.00019 -0.00039 -0.00040 -0.00005 -0.00002 0.00014 -0.00009 0.00001 -0.00011 0.00001 -0.00001 -0.00003 0.00022 -0.00009 -0.00005 -0.00063 0.00003 -0.00016 0.00001 0.00015 -0.00017 0.00010 -0.00019 -0.00002 0.00000 0.00002 -0.00014 -0.00007 -0.00005 -0.00005 0.00032 0.00037 -0.00004 0.00019 0.00023 0.00009 -0.00018 0.00001 -0.00005 -0.00020 -0.00001 -0.00019 0.00004 0.00002 0.00015 -0.00007 -0.00022 -0.00009 -0.00022 -0.00008 0.00001 -0.00018 0.00012 -0.00034 -0.00005 0.00050 0.00026 0.00053 0.00029 0.00031 0.00081 0.00034 0.00084 0.00025 0.00076 0.00059 0.00044 0.00045 0.00031 0.00067 0.00052 -0.00055 -0.00051 -0.00042 -0.00054 -0.00050 -0.00041 -0.00026 -0.00022 -0.00013 -0.00028 -0.00061 -0.00033 -0.00013 -0.00046 -0.00019 -0.00031 -0.00012 -0.00027 -0.00008 0.00022 0.00018 0.00062 0.00058 0.00035 0.00031 0.00015 -0.00001 0.00015 -0.00001 0.00023 0.00007 -0.00047 -0.00040 0.00016 0.00022 -0.00008 -0.00001 -0.00002 0.00006 -0.00011 -0.00003 0.00015 0.00020 0.00000 -0.00004 -0.00001 1.82361 1.86119 3.45667 3.35353 1.87099 3.29042 1.82397 1.85474 3.49326 1.87312 1.82398 3.39085 3.37535 3.27424 1.82554 1.85667 1.85368 3.46638 3.41680 1.82388 3.56746 1.85356 1.85834 1.82323 3.44822 3.53206 1.84999 1.85206 1.84723 1.84621 1.83749 1.94576 1.59119 1.85737 1.79252 1.76685 2.07398 2.09544 1.82973 1.77094 1.86520 1.81873 1.83693 1.93099 1.67835 2.23228 1.84720 1.63056 2.02359 1.63982 2.04390 1.69900 1.79911 1.76814 1.85959 1.84969 1.75021 2.16782 2.22582 1.54737 1.75878 1.92578 1.82904 1.64067 1.69330 1.80763 2.88751 2.98960 3.08423 2.93162 2.95614 3.05757 3.00561 3.01447 3.08458 2.99030 3.03139 2.91649 3.21659 3.28687 3.07383 3.17691 3.15949 3.23037 2.97160 2.87786 3.09468 3.06894 3.08043 -1.22018 -3.09711 0.71761 -1.15931 1.28040 3.12036 -0.57062 1.26934 2.48458 0.63937 -1.75209 2.68588 0.65552 -1.18969 2.34551 -2.12140 -1.71912 0.09715 0.13533 1.95160 2.13375 -1.76503 -0.21119 0.10359 2.48799 -2.24135 -2.32100 0.06341 1.61725 -0.71681 1.79107 -2.37735 1.25303 -2.52227 -0.40751 2.38117 0.66212 0.50636 -1.21269 -1.18908 0.72781 2.49627 -1.87002 0.43952 2.35641 -1.96834 -0.27451 0.26564 1.95947 2.41246 -2.17690 1.54902 -0.26047 -0.22687 -2.03636 1.22291 -0.74590 -2.89078 1.42360 -0.51700 -2.48582 -0.71683 -2.81619 1.13319 0.86526 -0.80780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001580 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.889525e-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 3 4 4 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 19 19 19 19 22 22 25 25 2 3 24 9 15 22 13 17 25 8 11 12 20 17 10 12 14 18 15 16 26 18 20 21 23 27 23 24 26 27 0.965 0.9849 1.8291 1.7746 0.9901 1.7413 0.9652 0.9815 1.8486 0.9912 0.9652 1.7943 1.7861 1.7325 0.966 0.9825 0.9809 1.8343 1.8082 0.9651 1.8879 0.9809 0.9834 0.9648 1.8247 1.8688 0.979 0.9801 0.9775 0.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 12 3 3 10 5 5 14 4 4 4 14 14 16 6 6 8 20 20 20 21 21 23 4 4 23 6 6 26 19 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 27 3 24 24 11 12 20 12 20 20 10 12 12 14 18 18 14 16 26 16 26 26 8 18 18 21 23 27 23 27 27 23 24 24 26 27 27 25 105.2799 111.4915 91.1712 106.4187 102.6885 101.2381 118.8457 120.0622 104.8252 101.4896 106.891 104.2081 105.2499 110.6298 96.1672 127.8995 105.8434 93.4231 115.9433 93.9568 117.0942 97.3507 103.0844 101.3431 106.5448 105.9887 100.2787 124.1983 127.5399 88.6521 100.7813 110.3398 104.7958 94.0022 97.0271 103.5739 165.4448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 15 17 7 7 13 13 7 19 1 15 1 15 17 7 7 13 13 7 19 1 3 4 6 8 12 14 18 20 23 24 26 3 4 6 8 12 14 18 20 23 24 9 22 25 17 9 15 17 19 22 22 25 9 22 25 17 9 15 17 19 22 22 4 7 1 4 4 6 1 1 5 5 7 4 7 1 4 4 6 1 1 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.2943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.6951 167.948 169.3771 175.175 172.1955 172.7117 176.744 171.331 173.689 167.1135 184.2979 188.3351 176.1151 182.0227 181.0165 185.0905 170.2725 164.8946 177.3247 175.8424 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 24 24 2 2 3 3 8 8 11 11 20 20 11 11 12 12 20 20 8 8 8 11 11 11 12 12 12 5 5 5 18 18 18 5 5 14 14 14 14 16 16 26 26 4 4 14 14 16 16 8 8 18 18 20 20 21 21 27 27 20 21 23 6 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 25 9 9 9 9 22 22 22 22 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 27 27 27 27 10 12 10 12 4 23 4 23 3 10 3 10 3 10 6 18 6 18 6 18 21 23 27 21 23 27 21 23 27 4 16 26 4 16 26 6 8 6 8 23 24 23 24 23 24 6 27 6 27 6 27 26 27 26 27 4 24 4 24 4 24 25 25 25 19 -69.9011 -177.4577 41.1357 -66.4209 73.333 178.7686 -32.7243 72.7114 142.338 36.5865 -100.4068 153.8417 37.5441 -68.2074 134.3543 -121.5724 -98.5244 5.5489 7.7152 111.7885 122.2866 -101.0998 -12.0762 5.966 142.5796 -128.3968 -132.9681 3.6455 92.669 -41.0542 102.6555 -136.193 71.801 -144.4893 -23.3378 136.4491 37.9436 29.0277 -69.4778 -68.142 41.6901 142.99 -107.1779 25.1626 134.9947 -112.7861 -15.7276 15.2114 112.2699 138.2106 -124.7309 88.7793 -14.9009 -13.0077 -116.6878 70.0721 -42.7367 -165.6283 81.5629 -29.616 -142.4248 -41.0798 -161.3674 64.9269 49.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264467525 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:2.2804,-.3339,2.7474;1.9422,-.622,3.601;1.6911,.4072,2.4927;-.5101,-1.6483,.6908;-2.2703,1.594,1.0309;-1.2744,.5163,-2.2289;.983,1.68,-.7972;.1023,1.6753,-1.2582;.4434,1.5284,1.8952;-.2653,.8774,1.9028;1.4581,2.4455,-1.1362;.6523,1.6404,.944;-2.7356,.9932,.4416;-2.2773,.1367,.5511;-1.4558,-1.4706,.4503;-1.9573,-2.2121,.8032;-1.399,1.4511,-1.9642;-1.9467,1.3823,-1.1557;1.8161,-.8092,-1.5217;1.631,.1254,-1.2831;2.6929,-.8143,-1.9172;1.1251,-2.0213,.8792;1.4693,-1.6647,.0375;1.5404,-1.4634,1.5697;-.9132,-1.2773,-2.3415;-1.2031,-1.4555,-1.4284;.0515,-1.2089,-2.2557; 0.000000 0.962231 0.000000 0.980400 1.533103 0.000000 3.707299 3.941590 3.509631 0.000000 5.231789 5.409336 4.386183 3.704984 0.000000 6.174423 6.755010 5.576799 3.714130 3.574908 0.000000 4.278266 5.056039 3.597983 3.939746 3.732793 2.915486 0.000000 4.982515 5.681020 4.266354 3.901325 3.297913 2.044806 0.994004 0.000000 2.751107 3.127299 1.780719 3.528651 2.848795 4.580830 2.750184 3.175198 0.000000 2.942929 3.163070 2.096834 2.812182 2.300831 4.268461 3.080952 3.280744 0.962282 0.000000 4.846021 5.664364 4.168754 4.896072 4.395795 3.518908 0.962613 1.564027 3.325740 3.829410 0.000000 3.130563 3.720408 2.235716 3.497308 2.924312 3.878630 1.772835 2.270122 0.980286 1.530758 2.371718 0.000000 5.677806 5.871285 4.913905 3.463030 0.961655 3.081229 3.979225 3.377616 3.536306 2.872442 4.710185 3.485577 0.000000 5.081034 5.261256 4.426195 2.515688 1.534297 2.979683 3.850888 3.362078 3.338486 2.534522 4.704361 3.316333 0.977584 0.000000 4.530760 4.710965 4.195337 0.991882 3.223712 3.340515 4.175005 3.904311 3.832587 3.006714 5.132649 3.790298 2.776347 1.807832 0.000000 5.026478 5.055884 4.798581 1.557227 3.825759 4.135778 5.133791 4.858382 4.576825 3.690183 6.092644 4.655322 3.318210 2.383859 0.962243 0.000000 6.238828 6.814117 5.522936 4.176804 3.122603 0.979497 2.662325 1.674119 4.277332 4.070363 3.136445 3.563921 2.789997 2.970873 3.790710 4.624902 0.000000 6.003992 6.462729 5.243673 3.828616 2.220590 1.534170 2.966554 2.072449 3.878447 3.526544 3.567038 3.351219 1.823477 2.138730 3.310488 4.093588 0.979001 0.000000 4.320485 5.127598 4.196485 3.318170 5.384232 3.436368 2.723068 3.029724 4.361616 4.347808 3.296945 3.665318 5.274527 4.684731 3.877053 4.648863 3.954916 4.369824 0.000000 4.108252 4.950706 3.786795 3.409763 4.767756 3.080385 1.752929 2.177045 3.671557 3.782965 2.331166 2.865837 4.774323 4.317252 3.883310 4.763662 3.376651 3.794179 0.982181 0.000000 4.707401 5.572302 4.684325 4.213853 6.255033 4.196180 3.224895 3.652918 5.008303 5.119075 3.572275 4.286759 6.188673 5.630265 4.821614 5.565914 4.677391 5.189552 0.961940 1.553372 0.000000 2.769939 3.167645 2.970131 1.687708 4.962103 4.675226 4.065805 4.390863 3.754676 3.373972 4.911792 3.692708 4.917672 4.042341 2.673617 3.089213 5.149127 5.016127 2.776848 3.088675 3.425612 0.000000 3.126065 3.742827 3.220212 2.084485 5.058754 4.173977 3.481476 3.834502 3.833966 3.598652 4.274558 3.523202 4.990879 4.188754 2.960493 3.553560 4.684272 4.730491 1.811989 2.230414 2.457926 0.976752 0.000000 1.791742 2.235025 2.091324 2.238543 4.915200 5.125630 3.974188 4.462779 3.203108 2.974997 4.754832 3.288395 5.058763 4.262858 3.198474 3.658125 5.442656 5.261719 3.171852 3.266650 3.729373 0.980125 1.546971 0.000000 6.081568 6.625334 5.743641 3.081360 4.632453 1.833119 3.837453 3.304986 5.259460 4.803783 4.575486 4.664597 4.027638 3.496763 2.850598 3.442859 2.796899 3.089964 2.887912 3.091980 3.660378 3.883369 3.389110 4.620805 0.000000 5.552495 5.990187 5.217443 2.237970 4.060430 2.129338 3.874171 3.396390 4.760398 4.173618 4.731346 4.319257 3.441169 2.758183 1.895712 2.474170 2.962088 2.946291 3.089009 3.248442 3.978595 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0.6067869 0.5640843 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.25D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.58921026e+00 -3.56692989e-01 4.93442946e-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 0.002386803 -0.001243056 -0.000737571 -0.000076486 -0.001240818 0.003452450 -0.001742564 0.002803625 -0.001035513 0.000314541 -0.000602082 0.000220140 0.000671955 0.003160337 0.002763138 0.000152205 -0.001819289 -0.001321593 0.000584380 -0.000945708 0.001482934 -0.000145065 0.000596069 -0.000390407 0.001877712 0.001678661 0.002380612 -0.003390578 -0.002294000 0.000210556 0.001575903 0.002230374 -0.000735482 0.000578796 0.000294138 -0.002948290 -0.002319258 0.000689099 -0.001918351 0.001732779 -0.003559256 -0.000054426 -0.000842373 0.002482624 -0.001630774 -0.001704656 -0.002033854 0.001034207 -0.000563102 0.001546477 -0.001648279 -0.001694020 0.000143452 0.001531785 -0.002369962 -0.002777143 -0.000100340 -0.000349163 0.002420094 0.000347650 0.002504725 -0.000405584 -0.001390491 -0.000249919 -0.001965400 0.001006838 0.000922974 0.000946937 -0.002724590 0.001072178 0.000215456 0.001009576 -0.001407029 0.000056673 -0.002526914 -0.001459771 -0.000434627 0.003499592 0.003938993 0.000056799 0.000223543 0.003938993 0.001731798 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326583289210 -688.326583912819 -0.000000623610 -688.326583908018 0.000000004801 -688.326583922933 -0.000000014915 -688.326583923049 -0.000000000116 -688.326583923070 -0.000000000021 -688.326583923 6 6.859499245321e+02 -2.842032454757e+03 8.600537546733e+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) PT12255S Sat Oct 1 05:52:12 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 -0.737725 0.315798 0.397142 0.419149 0.308848 0.383350 -0.774723 0.447398 -0.653114 0.282741 0.339950 0.394889 -0.706777 0.397593 -0.755870 0.331336 -0.801550 0.402552 -0.755775 0.398427 0.350488 -0.797794 0.382652 0.422382 -0.706721 0.357316 0.358038 -0.00000 -19.13089 -19.13016 -19.12802 -19.12416 -19.12404 -19.12177 -19.11430 -19.11389 -19.11363 -1.02948 -1.02077 -1.01801 -1.01625 -1.00808 -1.00474 -1.00369 -0.99466 -0.99021 -0.54783 -0.53884 -0.53432 -0.53391 -0.53223 -0.52973 -0.52244 -0.51921 -0.51856 -0.43662 -0.42924 -0.41731 -0.40954 -0.40500 -0.39340 -0.39257 -0.38332 -0.37087 -0.33285 -0.32764 -0.32698 -0.32516 -0.32264 -0.31923 -0.31734 -0.31680 -0.31255 0.00136 0.04038 0.04486 0.05008 0.07590 0.07849 0.09395 0.10387 0.10420 0.11811 0.12301 0.13079 0.14028 0.14414 0.14623 0.15345 0.16377 0.16888 0.17107 0.17679 0.18729 0.19265 0.19854 0.20507 0.21278 0.21588 0.22307 0.22845 0.23600 0.24395 0.25003 0.25086 0.26092 0.26125 0.26687 0.26799 0.27562 0.27841 0.27974 0.28329 0.29037 0.29592 0.29733 0.30692 0.32914 0.35158 0.35990 0.40345 0.41813 0.44952 0.45903 0.46905 0.49383 0.49749 0.51316 0.53056 0.54020 0.54473 0.54707 0.56065 0.57210 0.58245 0.58620 0.59508 0.60597 0.62179 0.63150 0.63786 0.65471 0.66168 0.67474 0.67530 0.91820 0.94394 0.96228 0.96573 0.96926 0.97713 0.98355 0.99346 1.00481 1.01905 1.02867 1.04344 1.04598 1.05110 1.05603 1.06162 1.06761 1.07532 1.08856 1.09582 1.10107 1.10591 1.11366 1.12560 1.13269 1.15712 1.16685 1.23081 1.24327 1.25158 1.25928 1.27336 1.29937 1.30010 1.30297 1.32016 1.33596 1.33884 1.35116 1.36963 1.38045 1.38653 1.39333 1.42220 1.42804 1.44314 1.44599 1.45634 1.47919 1.49387 1.50939 1.53537 1.54979 1.56950 1.58083 1.59331 1.61753 1.62734 1.63781 1.64544 1.65979 1.68763 1.69732 1.71003 1.71701 1.74823 1.76635 1.78232 1.79416 1.81103 1.82593 1.86046 2.02672 2.03535 2.04147 2.04730 2.05182 2.11906 2.19837 2.26399 2.27076 2.29450 2.32094 2.33397 2.34232 2.36209 2.36464 2.40014 2.42845 2.46811 2.53510 2.56201 2.58539 2.59042 2.59603 2.64997 2.68092 2.69279 2.71188 2.72549 2.73024 2.75693 2.75861 2.77103 2.78614 2.81738 2.82098 2.86696 3.06438 3.07655 3.08454 3.09447 3.09948 3.10218 3.10657 3.11425 3.12215 3.13625 3.13890 3.14320 3.15293 3.15856 3.16633 3.17596 3.20320 3.20882 3.29378 3.29884 3.30590 3.32768 3.33064 3.35295 3.35510 3.36969 3.38823 3.68381 3.69576 3.70491 3.71012 3.71763 3.73388 3.74469 3.75146 3.78580 3.89743 3.90395 3.91309 3.92231 3.93199 3.94077 3.94227 3.94837 3.95494 5.00016 5.00902 5.01048 5.01974 5.03447 5.03796 5.04762 5.06865 5.07214 5.34971 5.37051 5.38615 5.42711 5.43664 5.44981 5.47173 5.48711 5.50702 5.64779 5.65668 5.66186 5.66774 5.67706 5.68931 5.71798 5.73899 5.76411 49.86895 49.89009 49.91287 49.91738 49.92155 49.93059 49.93241 49.95526 49.97229 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 -0.745356 0.319003 0.401820 0.412292 0.313839 0.371799 -0.764150 0.426191 -0.646552 0.281436 0.347544 0.386930 -0.712931 0.396577 -0.753108 0.335265 -0.786218 0.403074 -0.744557 0.387876 0.358401 -0.774753 0.376517 0.403572 -0.724788 0.360097 0.370179 -0.00000 1.53648531e+00 -5.23848147e-01 5.83564569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9054 -1.3315 1.4833 4.3846 -89.3314 -57.0862 -49.5220 -3.1277 -4.4635 14.6584 -24.0182 8.2270 15.7912 -3.1277 -4.4635 14.6584 61.3078 20.9552 15.2816 27.5274 -23.3871 -16.9877 -3.3368 -0.5319 23.4996 15.8010 -1551.1090 -696.3783 -422.9651 -118.9315 -59.5012 31.5862 80.4543 7.6042 73.1770 -399.6844 -398.3969 -265.7845 44.2603 -37.0272 0.8525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3265839 4.87E-9 9.822E-6 -2.2232107,0.6535417,1.569669,7.7293986,-17.3451667,-4.211145 C01 [X(H18O9)] 1.0685647 0.4094994 1.2908259 -0.000005882 -0.000005589 -0.000002798 -0.000002276 0.000003164 0.000001083 -0.000006976 0.000008762 -0.000000952 0.000021026 -0.000011557 0.000000820 -0.000004180 -0.000000273 -0.000003247 0.000012712 -0.000016041 0.000007699 -0.000016835 0.000012219 -0.000008531 0.000007944 -0.000012974 0.000010271 -0.000004598 0.000016641 0.000008521 -0.000002341 -0.000011703 0.000002862 0.000005166 0.000000448 0.000007520 0.000001458 -0.000002245 -0.000005188 -0.000007162 0.000001003 -0.000004261 0.000008189 -0.000022249 0.000001522 -0.000020854 0.000023074 -0.000012652 0.000005111 -0.000008039 0.000007815 -0.000017964 0.000014712 -0.000023427 0.000006868 0.000000086 0.000004453 0.000001370 0.000008939 0.000023012 0.000002539 -0.000003235 -0.000006251 -0.000001924 -0.000004312 -0.000006344 -0.000010652 0.000001940 -0.000002377 0.000012721 0.000008399 -0.000008003 0.000008101 0.000007957 0.000014375 -0.000002905 -0.000002727 -0.000016957 0.000007765 -0.000005220 0.000002924 0.000003576 -0.000001179 0.000008112 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:2.2669,-.3465,2.7736;2.0245,-.5868,3.6762;1.6181,.3445,2.5059;-.5483,-1.6734,.7452;-2.4975,1.5629,1.1316;-1.2388,.5293,-2.1926;1.0867,1.7708,-.8644;.2001,1.7727,-1.3076;.3868,1.4067,1.7954;-.3628,.8031,1.7115;1.5353,2.5769,-1.1482;.6608,1.5812,.8682;-2.7841,.9893,.4102;-2.3169,.1391,.5554;-1.4944,-1.4711,.5351;-2.006,-2.211,.8849;-1.3757,1.4735,-1.9624;-1.918,1.4268,-1.1464;1.8278,-.7836,-1.55;1.7186,.1745,-1.3571;2.6505,-.8719,-2.0462;1.1487,-2.0501,.8481;1.4749,-1.6547,.0141;1.5722,-1.5231,1.5575;-.8671,-1.281,-2.2364;-1.1919,-1.4393,-1.3281;.1006,-1.2071,-2.1242; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF140 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:2.2669,-.3465,2.7736;2.0245,-.5868,3.6762;1.6181,.3445,2.5059;-.5483,-1.6734,.7452;-2.4975,1.5629,1.1316;-1.2388,.5293,-2.1926;1.0867,1.7708,-.8644;.2001,1.7727,-1.3076;.3868,1.4067,1.7954;-.3628,.8031,1.7115;1.5353,2.5769,-1.1482;.6608,1.5812,.8682;-2.7841,.9893,.4102;-2.3169,.1391,.5554;-1.4944,-1.4711,.5351;-2.006,-2.211,.8849;-1.3757,1.4735,-1.9624;-1.918,1.4268,-1.1464;1.8278,-.7836,-1.55;1.7186,.1745,-1.3571;2.6505,-.8719,-2.0462;1.1487,-2.0501,.8481;1.4749,-1.6547,.0141;1.5722,-1.5231,1.5575;-.8671,-1.281,-2.2364;-1.1919,-1.4393,-1.3281;.1006,-1.2071,-2.1242; Optimization 9Agua-solo CONF140 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/CONF140/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 3 4 4 5 6 6 7 7 7 7 8 9 9 13 13 14 15 15 17 19 19 19 19 22 22 25 25 2 3 24 9 15 22 13 17 25 8 11 12 20 17 10 12 14 18 15 16 26 18 20 21 23 27 23 24 26 27 0.965 0.9849 1.8291 1.7746 0.9901 1.7413 0.9652 0.9815 1.8486 0.9912 0.9652 1.7943 1.7861 1.7325 0.966 0.9825 0.9809 1.8343 1.8082 0.9651 1.8879 0.9809 0.9834 0.9648 1.8247 1.8688 0.979 0.9801 0.9775 0.977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 12 3 3 10 5 5 14 4 4 4 14 14 16 6 6 8 20 20 20 21 21 23 4 4 23 6 6 26 19 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 27 3 24 24 11 12 20 12 20 20 10 12 12 14 18 18 14 16 26 16 26 26 8 18 18 21 23 27 23 27 27 23 24 24 26 27 27 25 105.2799 111.4915 91.1712 106.4187 102.6885 101.2381 118.8457 120.0622 104.8252 101.4896 106.891 104.2081 105.2499 110.6298 96.1672 127.8995 105.8434 93.4231 115.9433 93.9568 117.0942 97.3507 103.0844 101.3431 106.5448 105.9887 100.2787 124.1983 127.5399 88.6521 100.7813 110.3398 104.7958 94.0022 97.0271 103.5739 165.4448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 15 17 7 7 13 13 7 19 1 15 1 15 17 7 7 13 13 7 19 1 15 3 4 6 8 12 14 18 20 23 24 26 3 4 6 8 12 14 18 20 23 24 26 9 22 25 17 9 15 17 19 22 22 25 9 22 25 17 9 15 17 19 22 22 25 4 7 1 4 4 6 1 1 5 5 7 4 7 1 4 4 6 1 1 5 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.2943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6951 167.948 169.3771 175.175 172.1955 172.7117 176.744 171.331 173.689 167.1135 184.2979 188.3351 176.1151 182.0227 181.0165 185.0905 170.2725 164.8946 177.3247 175.8424 176.4952 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 24 24 2 2 3 3 8 8 11 11 20 20 11 11 12 12 20 20 8 8 8 11 11 11 12 12 12 5 5 5 18 18 18 5 5 14 14 14 14 16 16 26 26 4 4 14 14 16 16 8 8 18 18 20 20 21 21 27 27 20 21 23 6 26 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 25 25 9 9 9 9 22 22 22 22 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 27 27 27 27 27 10 12 10 12 4 23 4 23 3 10 3 10 3 10 6 18 6 18 6 18 21 23 27 21 23 27 21 23 27 4 16 26 4 16 26 6 8 6 8 23 24 23 24 23 24 6 27 6 27 6 27 26 27 26 27 4 24 4 24 4 24 25 25 25 19 19 -69.9011 -177.4577 41.1357 -66.4209 73.333 178.7686 -32.7243 72.7114 142.338 36.5865 -100.4068 153.8417 37.5441 -68.2074 134.3543 -121.5724 -98.5244 5.5489 7.7152 111.7885 122.2866 -101.0998 -12.0762 5.966 142.5796 -128.3968 -132.9681 3.6455 92.669 -41.0542 102.6555 -136.193 71.801 -144.4893 -23.3378 136.4491 37.9436 29.0277 -69.4778 -68.142 41.6901 142.99 -107.1779 25.1626 134.9947 -112.7861 -15.7276 15.2114 112.2699 138.2106 -124.7309 88.7793 -14.9009 -13.0077 -116.6878 70.0721 -42.7367 -165.6283 81.5629 -29.616 -142.4248 -41.0798 -161.3674 64.9269 49.578 -46.2825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00056 0.00058 0.00076 0.00093 0.00127 0.00139 0.00185 0.00238 0.00264 0.00315 0.00352 0.00392 0.00401 0.00444 0.00536 0.00568 0.00614 0.00660 0.00709 0.00771 0.00809 0.00880 0.00897 0.00912 0.01058 0.01076 0.01122 0.01139 0.01171 0.01176 0.01244 0.01259 0.01275 0.01357 0.01391 0.01458 0.01489 0.01519 0.01588 0.01624 0.01700 0.01824 0.01876 0.01978 0.02189 0.02754 0.04020 0.04461 0.04567 0.04655 0.04961 0.05136 0.06271 0.06402 0.06777 0.13876 0.36549 0.39924 0.40191 0.42686 0.43917 0.44211 0.44794 0.45592 0.45748 0.46368 0.46785 0.47375 0.52645 0.52671 0.52680 0.52691 0.52811 0.53326 Angle between quadratic step and forces= 67.85 degrees. 1 2 3 0.00136453 0.00000212 0.00000000 0.00000216 0.00000064 0.00000064 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 D66 1.82361 1.86118 3.45652 3.35349 1.87095 3.29060 1.82396 1.85472 3.49329 1.87315 1.82397 3.39070 3.37523 3.27386 1.82553 1.85665 1.85367 3.46641 3.41701 1.82387 3.56765 1.85355 1.85835 1.82323 3.44820 3.53145 1.84999 1.85206 1.84721 1.84624 1.83748 1.94589 1.59124 1.85736 1.79225 1.76694 2.07425 2.09548 1.82954 1.77133 1.86560 1.81877 1.83696 1.93085 1.67844 2.23227 1.84732 1.63054 2.02359 1.63986 2.04368 1.69909 1.79916 1.76877 1.85956 1.84985 1.75019 2.16767 2.22599 1.54727 1.75897 1.92579 1.82903 1.64065 1.69344 1.80771 2.88756 2.98965 3.08391 2.93124 2.95619 3.05738 3.00538 3.01439 3.08476 2.99029 3.03145 2.91668 3.21661 3.28707 3.07379 3.17689 3.15933 3.23044 2.97182 2.87795 3.09490 3.06903 3.08042 -1.22000 -3.09722 0.71795 -1.15926 1.27990 3.12010 -0.57115 1.26905 2.48427 0.63855 -1.75243 2.68504 0.65527 -1.19044 2.34492 -2.12184 -1.71958 0.09685 0.13465 1.95108 2.13430 -1.76452 -0.21077 0.10413 2.48848 -2.24095 -2.32073 0.06363 1.61738 -0.71653 1.79168 -2.37702 1.25316 -2.52181 -0.40732 2.38149 0.66224 0.50663 -1.21262 -1.18930 0.72763 2.49565 -1.87061 0.43917 2.35610 -1.96849 -0.27450 0.26549 1.95948 2.41223 -2.17696 1.54949 -0.26007 -0.22703 -2.03659 1.22299 -0.74590 -2.89076 1.42354 -0.51690 -2.48578 -0.71698 -2.81639 1.13319 0.86530 -0.80778 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00102 0.00027 0.00010 -0.00054 -0.00000 0.00004 -0.00009 -0.00008 0.00000 0.00018 0.00036 0.00081 0.00002 0.00003 0.00009 0.00014 -0.00116 0.00002 0.00076 0.00001 -0.00004 0.00000 -0.00053 -0.00104 -0.00001 0.00007 -0.00004 0.00009 0.00000 -0.00025 0.00063 0.00006 0.00061 -0.00043 -0.00111 -0.00043 0.00148 -0.00126 -0.00078 -0.00001 -0.00000 -0.00016 -0.00003 -0.00011 -0.00010 -0.00008 -0.00100 -0.00023 0.00255 -0.00039 -0.00010 -0.00125 0.00018 -0.00007 0.00013 0.00305 -0.00392 0.00051 0.00050 -0.00021 0.00012 0.00035 -0.00061 -0.00014 0.00105 -0.00044 0.00060 0.00067 -0.00007 0.00067 0.00064 -0.00018 -0.00103 -0.00115 -0.00004 -0.00127 -0.00002 -0.00043 -0.00007 0.00001 -0.00028 0.00028 -0.00038 -0.00067 -0.00070 0.00061 -0.00034 0.00092 0.00160 0.00077 0.00146 0.00067 0.00132 0.00042 0.00107 0.00021 0.00167 0.00018 0.00164 -0.00002 0.00143 0.00114 0.00081 0.00028 -0.00006 0.00182 0.00149 -0.00602 -0.00197 -0.00149 -0.00580 -0.00175 -0.00127 -0.00527 -0.00122 -0.00074 -0.00073 -0.00318 -0.00058 -0.00075 -0.00319 -0.00060 -0.00031 0.00033 -0.00023 0.00041 0.00038 0.00079 0.00316 0.00357 0.00036 0.00077 0.00036 -0.00027 0.00020 -0.00043 0.00006 -0.00057 -0.00057 -0.00046 0.00070 0.00081 0.00035 0.00060 0.00330 0.00355 0.00019 0.00044 0.00108 0.00328 0.00110 -0.00098 -0.00116 0.00000 0.00000 -0.00102 0.00027 0.00010 -0.00054 -0.00000 0.00004 -0.00009 -0.00008 0.00000 0.00018 0.00036 0.00081 0.00002 0.00003 0.00009 0.00014 -0.00116 0.00002 0.00076 0.00001 -0.00004 0.00000 -0.00053 -0.00104 -0.00001 0.00007 -0.00004 0.00009 0.00000 -0.00025 0.00063 0.00006 0.00061 -0.00043 -0.00111 -0.00043 0.00148 -0.00126 -0.00078 -0.00001 -0.00000 -0.00016 -0.00003 -0.00011 -0.00010 -0.00008 -0.00100 -0.00023 0.00255 -0.00039 -0.00010 -0.00125 0.00017 -0.00008 0.00012 0.00305 -0.00392 0.00051 0.00050 -0.00021 0.00012 0.00035 -0.00061 -0.00014 0.00105 -0.00044 0.00060 0.00067 -0.00007 0.00067 0.00064 -0.00018 -0.00103 -0.00115 -0.00004 -0.00127 -0.00002 -0.00043 -0.00007 0.00001 -0.00028 0.00028 -0.00038 -0.00067 -0.00070 0.00061 -0.00034 0.00092 0.00160 0.00077 0.00146 0.00067 0.00132 0.00042 0.00107 0.00021 0.00167 0.00018 0.00164 -0.00002 0.00143 0.00114 0.00081 0.00028 -0.00006 0.00182 0.00149 -0.00602 -0.00197 -0.00149 -0.00580 -0.00175 -0.00127 -0.00527 -0.00122 -0.00074 -0.00073 -0.00318 -0.00058 -0.00075 -0.00319 -0.00060 -0.00031 0.00033 -0.00023 0.00041 0.00038 0.00079 0.00316 0.00357 0.00036 0.00077 0.00036 -0.00027 0.00020 -0.00043 0.00006 -0.00057 -0.00057 -0.00046 0.00070 0.00081 0.00035 0.00060 0.00330 0.00355 0.00019 0.00044 0.00108 0.00328 0.00110 -0.00098 -0.00116 1.82361 1.86118 3.45550 3.35375 1.87104 3.29007 1.82396 1.85476 3.49320 1.87307 1.82398 3.39088 3.37559 3.27467 1.82555 1.85668 1.85376 3.46655 3.41585 1.82388 3.56841 1.85355 1.85832 1.82323 3.44767 3.53041 1.84998 1.85213 1.84717 1.84632 1.83748 1.94565 1.59187 1.85742 1.79286 1.76651 2.07314 2.09505 1.83102 1.77007 1.86482 1.81877 1.83695 1.93069 1.67841 2.23216 1.84722 1.63046 2.02259 1.63962 2.04623 1.69870 1.79906 1.76752 1.85973 1.84978 1.75032 2.17072 2.22207 1.54778 1.75946 1.92558 1.82915 1.64099 1.69284 1.80756 2.88860 2.98921 3.08451 2.93192 2.95612 3.05805 3.00602 3.01420 3.08374 2.98914 3.03141 2.91541 3.21658 3.28664 3.07372 3.17691 3.15905 3.23072 2.97144 2.87728 3.09420 3.06963 3.08008 -1.21909 -3.09562 0.71873 -1.15781 1.28057 3.12142 -0.57073 1.27012 2.48448 0.64022 -1.75225 2.68668 0.65525 -1.18901 2.34607 -2.12103 -1.71930 0.09679 0.13648 1.95256 2.12828 -1.76650 -0.21226 0.09833 2.48673 -2.24221 -2.32600 0.06240 1.61664 -0.71727 1.78850 -2.37760 1.25241 -2.52501 -0.40792 2.38117 0.66257 0.50640 -1.21221 -1.18892 0.72842 2.49880 -1.86703 0.43953 2.35688 -1.96813 -0.27477 0.26569 1.95905 2.41229 -2.17754 1.54892 -0.26053 -0.22632 -2.03577 1.22334 -0.74530 -2.88746 1.42709 -0.51670 -2.48534 -0.71590 -2.81311 1.13429 0.86432 -0.80894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.008276 0.001365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465261e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 607.7187907123 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) -0.0261947394 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965012 0.000000 0.984892 1.549905 0.000000 3.714831 4.048599 3.444562 0.000000 5.388953 5.616468 4.506796 3.797677 0.000000 6.141640 6.807225 5.501978 3.736182 3.701789 0.000000 4.371589 5.201468 3.698051 4.138391 4.107811 2.951868 0.000000 5.041709 5.808152 4.311992 4.080382 3.642935 2.097564 0.991231 0.000000 2.750481 3.192723 1.774588 3.385843 2.963761 4.395083 2.774432 3.130150 0.000000 3.060164 3.389859 2.182960 2.664754 2.338911 4.010536 3.110155 3.220591 0.966027 0.000000 4.945896 5.789941 4.282837 5.098161 4.742291 3.602711 0.965206 1.566849 3.369516 3.863582 0.000000 3.150501 3.800607 2.264429 3.474078 3.169342 3.752848 1.794280 2.232330 0.982498 1.537668 2.412910 0.000000 5.734301 6.022784 4.918042 3.493008 0.965199 3.061754 4.149570 3.531329 3.485315 2.755139 4.858675 3.525310 0.000000 5.115388 5.395803 4.396704 2.539536 1.546567 2.977611 4.032771 3.531998 3.233306 2.365588 4.866731 3.323334 0.980917 0.000000 4.519123 4.799119 4.107050 0.990062 3.250700 3.392218 4.373851 4.097450 3.661760 2.799299 5.329072 3.751301 2.780724 1.808206 0.000000 5.029989 5.164781 4.721463 1.559964 3.813754 4.191459 5.336607 5.054065 4.431896 3.530985 6.292712 4.636027 3.327553 2.393344 0.965149 0.000000 6.245827 6.899330 5.495736 4.233032 3.292357 0.981474 2.712465 1.732452 4.151167 3.869517 3.217843 3.488784 2.801354 3.001009 3.862938 4.698906 0.000000 6.002010 6.546462 5.197571 3.881413 2.354577 1.536633 3.037461 2.152187 3.737234 3.312933 3.639799 3.276138 1.834345 2.171090 3.377077 4.167410 0.980854 0.000000 4.367719 5.233624 4.215017 3.421300 5.604062 3.397191 2.746640 3.040216 4.250377 4.237165 3.397075 3.577950 5.315607 4.739524 3.982145 4.760680 3.940452 4.368038 0.000000 4.199294 5.099715 3.867952 3.601790 5.088916 3.093645 1.786093 2.205161 3.637353 3.760787 2.418458 2.837176 4.905317 4.465947 4.075767 4.958791 3.410114 3.851976 0.983398 0.000000 4.863506 5.763652 4.823573 4.320463 6.521430 4.136625 3.290272 3.680231 5.007475 5.099610 3.734258 4.297727 6.247682 5.697907 4.919612 5.662803 4.660299 5.192767 0.964811 1.561505 0.000000 2.803632 3.302605 2.950073 1.741312 5.140922 4.647489 4.187594 4.490097 3.664360 3.342283 5.054136 3.664002 4.989676 4.109607 2.723810 3.158982 5.165980 5.046933 2.795708 3.183768 3.467066 0.000000 3.154862 3.854059 3.197808 2.151352 5.232781 4.123546 3.557545 3.888317 3.705271 3.506983 4.388714 3.444266 5.028645 4.229546 3.020319 3.631090 4.670997 4.728026 1.824709 2.298950 2.497885 0.978971 0.000000 1.829110 2.360134 2.095065 2.275762 5.125186 5.116419 4.117186 4.577573 3.169455 3.029702 4.912475 3.307917 5.158138 4.346587 3.233014 3.705330 5.482697 5.309895 3.204489 3.376086 3.817539 0.980068 1.552083 0.000000 5.982866 6.618353 5.595298 3.024128 4.699972 1.848570 3.874661 3.365500 5.005125 4.492604 4.673257 4.490576 3.979197 3.451519 2.847971 3.450251 2.814439 3.102342 2.825082 3.094785 3.546398 3.764132 3.269470 4.516936 0.000000 5.475534 6.009673 5.077188 2.183501 4.094951 2.150571 3.963848 3.500764 4.510948 3.867199 4.858043 4.168964 3.384593 2.702773 1.887921 2.481038 2.986769 2.962251 3.098064 3.328157 3.949905 3.253804 2.993346 3.996825 0.977500 0.000000 5.424141 6.142573 5.113456 2.978558 5.002331 2.193993 3.380364 3.091215 4.719836 4.355210 4.162863 4.128272 4.423694 3.851884 3.112195 3.807904 3.064484 3.459463 1.868761 2.261676 2.572998 3.262439 2.580970 3.977511 0.976987 1.535672 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:3.5303,-.5788,.2113;4.0379,-1.2127,-.31;2.7453,-1.0782,.5346;.4826,-.0241,-1.839;-1.3118,-2.9159,-.1539;-2.5047,.555,.3289;-.2585,.2652,2.2222;-1.1764,.0987,1.8869;1.1712,-1.764,.9828;.7292,-1.8082,.1249;-.3224,.3037,3.1845;.683,-1.064,1.4697;-1.8799,-2.2888,-.6181;-1.2695,-1.7232,-1.1375;-.36,-.4814,-2.0863;-.3087,-.6315,-3.0383;-2.6492,-.1402,1.0065;-2.4511,-.9687,.5203;.3451,2.3864,.5851;.191,1.7248,1.2962;.5907,3.2096,1.0242;1.8082,.9921,-1.3466;1.3715,1.547,-.6685;2.4729,.4689,-.8517;-1.8783,1.6716,-1.0045;-1.4418,.9498,-1.4985;-1.1493,2.0723,-.4921; 0.8255417 0.6067869 0.5640843 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.25D-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 -688.326583923058 -688.326583923 1 6.859499189604e+02 -2.842032441056e+03 8.600537465436e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D+01 1.10D+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= 1.46D+00 1.66D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.75D-02 1.49D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.40D-05 5.37D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.97D-08 2.16D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.53D-11 6.00D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.61D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.265 0.609 99.733 -0.261 0.830 97.697 92.144 0.243 92.507 -0.063 1.444 91.934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3756.700S Sat Oct 1 06:00:18 2022 -19.13089 -19.13016 -19.12802 -19.12416 -19.12404 -19.12177 -19.11430 -19.11389 -19.11363 -1.02948 -1.02077 -1.01801 -1.01625 -1.00808 -1.00474 -1.00369 -0.99466 -0.99021 -0.54783 -0.53884 -0.53432 -0.53391 -0.53223 -0.52973 -0.52244 -0.51921 -0.51856 -0.43662 -0.42924 -0.41731 -0.40954 -0.40500 -0.39340 -0.39257 -0.38332 -0.37087 -0.33285 -0.32764 -0.32698 -0.32516 -0.32264 -0.31923 -0.31734 -0.31680 -0.31255 0.00136 0.04038 0.04486 0.05008 0.07590 0.07849 0.09395 0.10387 0.10420 0.11811 0.12301 0.13079 0.14028 0.14414 0.14623 0.15345 0.16377 0.16888 0.17107 0.17679 0.18729 0.19265 0.19854 0.20507 0.21278 0.21588 0.22307 0.22845 0.23600 0.24395 0.25003 0.25086 0.26092 0.26125 0.26687 0.26799 0.27562 0.27841 0.27974 0.28329 0.29037 0.29592 0.29733 0.30692 0.32914 0.35158 0.35990 0.40345 0.41813 0.44952 0.45903 0.46905 0.49383 0.49749 0.51316 0.53056 0.54020 0.54473 0.54707 0.56065 0.57210 0.58245 0.58620 0.59508 0.60597 0.62179 0.63150 0.63786 0.65471 0.66168 0.67474 0.67530 0.91820 0.94394 0.96228 0.96573 0.96926 0.97713 0.98355 0.99346 1.00481 1.01905 1.02867 1.04344 1.04598 1.05110 1.05603 1.06162 1.06761 1.07532 1.08856 1.09582 1.10107 1.10591 1.11366 1.12560 1.13269 1.15712 1.16685 1.23081 1.24327 1.25158 1.25928 1.27336 1.29937 1.30010 1.30297 1.32016 1.33596 1.33884 1.35116 1.36963 1.38045 1.38653 1.39333 1.42220 1.42804 1.44314 1.44599 1.45634 1.47919 1.49387 1.50939 1.53537 1.54979 1.56950 1.58083 1.59331 1.61753 1.62734 1.63781 1.64544 1.65979 1.68763 1.69732 1.71003 1.71701 1.74823 1.76635 1.78232 1.79416 1.81103 1.82593 1.86046 2.02672 2.03535 2.04147 2.04730 2.05182 2.11906 2.19837 2.26399 2.27076 2.29450 2.32094 2.33397 2.34232 2.36209 2.36464 2.40014 2.42845 2.46811 2.53510 2.56201 2.58539 2.59042 2.59603 2.64997 2.68092 2.69279 2.71188 2.72549 2.73024 2.75693 2.75861 2.77103 2.78614 2.81738 2.82098 2.86696 3.06438 3.07655 3.08454 3.09447 3.09948 3.10218 3.10657 3.11425 3.12215 3.13625 3.13890 3.14320 3.15293 3.15856 3.16633 3.17596 3.20320 3.20882 3.29378 3.29884 3.30590 3.32768 3.33064 3.35295 3.35510 3.36969 3.38823 3.68381 3.69576 3.70491 3.71012 3.71763 3.73388 3.74469 3.75146 3.78580 3.89743 3.90395 3.91309 3.92231 3.93199 3.94077 3.94227 3.94837 3.95494 5.00016 5.00902 5.01048 5.01974 5.03447 5.03797 5.04762 5.06865 5.07214 5.34971 5.37051 5.38615 5.42711 5.43664 5.44981 5.47173 5.48711 5.50702 5.64779 5.65668 5.66186 5.66774 5.67706 5.68931 5.71798 5.73899 5.76411 49.86895 49.89009 49.91287 49.91739 49.92155 49.93059 49.93241 49.95526 49.97229 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 -0.745356 0.319003 0.401820 0.412291 0.313839 0.371799 -0.764150 0.426191 -0.646552 0.281436 0.347544 0.386930 -0.712931 0.396577 -0.753108 0.335265 -0.786218 0.403074 -0.744557 0.387876 0.358401 -0.774752 0.376517 0.403572 -0.724788 0.360097 0.370179 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 -0.024533 0.009585 0.021814 -0.002515 -0.005552 -0.011345 0.001720 0.005336 0.005488 -0.00000 1.53648533e+00 -5.23848351e-01 5.83564550e-01 1.00265145e+02 6.09099967e-01 9.97331784e+01 -2.60972980e-01 8.29638024e-01 9.76966157e+01 -14.6587 -11.5601 -2.8172 -0.0007 -0.0001 0.0008 34.8514 43.2378 45.2823 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 34.5400 43.1045 45.0607 52.1900 58.7397 72.2980 81.9867 98.2531 115.7534 152.2097 159.9135 175.9989 186.3510 191.2844 196.1470 199.3437 204.9126 210.3367 219.7218 225.4024 232.6524 241.6628 250.7090 268.0355 281.0755 305.2255 374.8460 407.5610 427.6200 453.0155 472.9048 489.5769 519.1319 532.8416 547.1087 578.2303 595.8941 648.0918 658.4973 671.6029 683.0453 694.7931 712.8269 727.7486 779.4400 806.3732 857.9700 913.8321 1601.1630 1607.4033 1612.9815 1618.1272 1630.6208 1638.3017 1652.2777 1657.5780 1670.5586 3245.6699 3276.6347 3377.1325 3420.8172 3464.1348 3466.0046 3469.9045 3491.8413 3511.4350 3527.6057 3556.3103 3583.2228 3827.8621 3828.7085 3829.2141 3830.4300 3833.7187 3835.4263 5.5142 5.2442 5.6221 6.0931 6.5944 6.6489 6.6271 7.1661 5.2912 1.7717 2.5557 3.7405 5.3258 5.8819 2.9538 2.5269 4.6537 5.3904 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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:2.2669,-.3465,2.7736;2.0245,-.5868,3.6762;1.6181,.3445,2.5059;-.5483,-1.6734,.7452;-2.4975,1.5629,1.1316;-1.2388,.5293,-2.1926;1.0867,1.7708,-.8644;.2001,1.7727,-1.3076;.3868,1.4067,1.7954;-.3628,.8031,1.7115;1.5353,2.5769,-1.1482;.6608,1.5812,.8682;-2.7841,.9893,.4102;-2.3169,.1391,.5554;-1.4944,-1.4711,.5351;-2.006,-2.211,.8849;-1.3757,1.4735,-1.9624;-1.918,1.4268,-1.1464;1.8278,-.7836,-1.55;1.7186,.1745,-1.3571;2.6505,-.8719,-2.0462;1.1487,-2.0501,.8481;1.4749,-1.6547,.0141;1.5722,-1.5231,1.5575;-.8671,-1.281,-2.2364;-1.1919,-1.4393,-1.3281;.1006,-1.2071,-2.1242; 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:2.2669,-.3465,2.7736;2.0245,-.5868,3.6762;1.6181,.3445,2.5059;-.5483,-1.6734,.7452;-2.4975,1.5629,1.1316;-1.2388,.5293,-2.1926;1.0867,1.7708,-.8644;.2001,1.7727,-1.3076;.3868,1.4067,1.7954;-.3628,.8031,1.7115;1.5353,2.5769,-1.1482;.6608,1.5812,.8682;-2.7841,.9893,.4102;-2.3169,.1391,.5554;-1.4944,-1.4711,.5351;-2.006,-2.211,.8849;-1.3757,1.4735,-1.9624;-1.918,1.4268,-1.1464;1.8278,-.7836,-1.55;1.7186,.1745,-1.3571;2.6505,-.8719,-2.0462;1.1487,-2.0501,.8481;1.4749,-1.6547,.0141;1.5722,-1.5231,1.5575;-.8671,-1.281,-2.2364;-1.1919,-1.4393,-1.3281;.1006,-1.2071,-2.1242; 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 CONF140 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 45 607.7187907123 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) -0.0261947394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965012 0.000000 0.984892 1.549905 0.000000 3.714831 4.048599 3.444562 0.000000 5.388953 5.616468 4.506796 3.797677 0.000000 6.141640 6.807225 5.501978 3.736182 3.701789 0.000000 4.371589 5.201468 3.698051 4.138391 4.107811 2.951868 0.000000 5.041709 5.808152 4.311992 4.080382 3.642935 2.097564 0.991231 0.000000 2.750481 3.192723 1.774588 3.385843 2.963761 4.395083 2.774432 3.130150 0.000000 3.060164 3.389859 2.182960 2.664754 2.338911 4.010536 3.110155 3.220591 0.966027 0.000000 4.945896 5.789941 4.282837 5.098161 4.742291 3.602711 0.965206 1.566849 3.369516 3.863582 0.000000 3.150501 3.800607 2.264429 3.474078 3.169342 3.752848 1.794280 2.232330 0.982498 1.537668 2.412910 0.000000 5.734301 6.022784 4.918042 3.493008 0.965199 3.061754 4.149570 3.531329 3.485315 2.755139 4.858675 3.525310 0.000000 5.115388 5.395803 4.396704 2.539536 1.546567 2.977611 4.032771 3.531998 3.233306 2.365588 4.866731 3.323334 0.980917 0.000000 4.519123 4.799119 4.107050 0.990062 3.250700 3.392218 4.373851 4.097450 3.661760 2.799299 5.329072 3.751301 2.780724 1.808206 0.000000 5.029989 5.164781 4.721463 1.559964 3.813754 4.191459 5.336607 5.054065 4.431896 3.530985 6.292712 4.636027 3.327553 2.393344 0.965149 0.000000 6.245827 6.899330 5.495736 4.233032 3.292357 0.981474 2.712465 1.732452 4.151167 3.869517 3.217843 3.488784 2.801354 3.001009 3.862938 4.698906 0.000000 6.002010 6.546462 5.197571 3.881413 2.354577 1.536633 3.037461 2.152187 3.737234 3.312933 3.639799 3.276138 1.834345 2.171090 3.377077 4.167410 0.980854 0.000000 4.367719 5.233624 4.215017 3.421300 5.604062 3.397191 2.746640 3.040216 4.250377 4.237165 3.397075 3.577950 5.315607 4.739524 3.982145 4.760680 3.940452 4.368038 0.000000 4.199294 5.099715 3.867952 3.601790 5.088916 3.093645 1.786093 2.205161 3.637353 3.760787 2.418458 2.837176 4.905317 4.465947 4.075767 4.958791 3.410114 3.851976 0.983398 0.000000 4.863506 5.763652 4.823573 4.320463 6.521430 4.136625 3.290272 3.680231 5.007475 5.099610 3.734258 4.297727 6.247682 5.697907 4.919612 5.662803 4.660299 5.192767 0.964811 1.561505 0.000000 2.803632 3.302605 2.950073 1.741312 5.140922 4.647489 4.187594 4.490097 3.664360 3.342283 5.054136 3.664002 4.989676 4.109607 2.723810 3.158982 5.165980 5.046933 2.795708 3.183768 3.467066 0.000000 3.154862 3.854059 3.197808 2.151352 5.232781 4.123546 3.557545 3.888317 3.705271 3.506983 4.388714 3.444266 5.028645 4.229546 3.020319 3.631090 4.670997 4.728026 1.824709 2.298950 2.497885 0.978971 0.000000 1.829110 2.360134 2.095065 2.275762 5.125186 5.116419 4.117186 4.577573 3.169455 3.029702 4.912475 3.307917 5.158138 4.346587 3.233014 3.705330 5.482697 5.309895 3.204489 3.376086 3.817539 0.980068 1.552083 0.000000 5.982866 6.618353 5.595298 3.024128 4.699972 1.848570 3.874661 3.365500 5.005125 4.492604 4.673257 4.490576 3.979197 3.451519 2.847971 3.450251 2.814439 3.102342 2.825082 3.094785 3.546398 3.764132 3.269470 4.516936 0.000000 5.475534 6.009673 5.077188 2.183501 4.094951 2.150571 3.963848 3.500764 4.510948 3.867199 4.858043 4.168964 3.384593 2.702773 1.887921 2.481038 2.986769 2.962251 3.098064 3.328157 3.949905 3.253804 2.993346 3.996825 0.977500 0.000000 5.424141 6.142573 5.113456 2.978558 5.002331 2.193993 3.380364 3.091215 4.719836 4.355210 4.162863 4.128272 4.423694 3.851884 3.112195 3.807904 3.064484 3.459463 1.868761 2.261676 2.572998 3.262439 2.580970 3.977511 0.976987 1.535672 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:3.5303,-.5788,.2113;4.0379,-1.2127,-.31;2.7453,-1.0782,.5346;.4826,-.0241,-1.839;-1.3118,-2.9159,-.1539;-2.5047,.555,.3289;-.2585,.2652,2.2222;-1.1764,.0987,1.8869;1.1712,-1.764,.9828;.7292,-1.8082,.1249;-.3224,.3037,3.1845;.683,-1.064,1.4697;-1.8799,-2.2888,-.6181;-1.2695,-1.7232,-1.1375;-.36,-.4814,-2.0863;-.3087,-.6315,-3.0383;-2.6492,-.1402,1.0065;-2.4511,-.9687,.5203;.3451,2.3864,.5851;.191,1.7248,1.2962;.5907,3.2096,1.0242;1.8082,.9921,-1.3466;1.3715,1.547,-.6685;2.4729,.4689,-.8517;-1.8783,1.6716,-1.0045;-1.4418,.9498,-1.4985;-1.1493,2.0723,-.4921; 0.8255417 0.6067869 0.5640843 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.25D-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 -688.326583923053 -688.326583923 1 6.859499271070e+02 -2.842032443195e+03 8.600537405362e+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. PT64.200S Sat Oct 1 06:00:26 2022 -19.13089 -19.13016 -19.12802 -19.12416 -19.12404 -19.12177 -19.11430 -19.11389 -19.11363 -1.02948 -1.02077 -1.01801 -1.01625 -1.00808 -1.00474 -1.00369 -0.99466 -0.99021 -0.54783 -0.53884 -0.53432 -0.53391 -0.53223 -0.52973 -0.52244 -0.51921 -0.51856 -0.43662 -0.42924 -0.41731 -0.40954 -0.40500 -0.39340 -0.39257 -0.38332 -0.37087 -0.33285 -0.32764 -0.32698 -0.32516 -0.32264 -0.31923 -0.31734 -0.31680 -0.31255 0.00136 0.04038 0.04486 0.05008 0.07590 0.07849 0.09395 0.10387 0.10420 0.11811 0.12301 0.13079 0.14028 0.14414 0.14623 0.15345 0.16377 0.16888 0.17107 0.17679 0.18729 0.19265 0.19854 0.20507 0.21278 0.21588 0.22307 0.22845 0.23600 0.24395 0.25003 0.25086 0.26092 0.26125 0.26687 0.26799 0.27562 0.27841 0.27974 0.28329 0.29037 0.29592 0.29733 0.30692 0.32914 0.35158 0.35990 0.40345 0.41813 0.44952 0.45903 0.46905 0.49383 0.49749 0.51316 0.53056 0.54020 0.54473 0.54707 0.56065 0.57210 0.58245 0.58620 0.59508 0.60597 0.62179 0.63150 0.63786 0.65471 0.66168 0.67474 0.67530 0.91820 0.94394 0.96228 0.96573 0.96926 0.97713 0.98355 0.99346 1.00481 1.01905 1.02866 1.04344 1.04598 1.05110 1.05603 1.06162 1.06761 1.07532 1.08856 1.09582 1.10107 1.10591 1.11366 1.12560 1.13269 1.15712 1.16685 1.23081 1.24327 1.25158 1.25928 1.27336 1.29937 1.30010 1.30297 1.32016 1.33596 1.33884 1.35116 1.36963 1.38045 1.38653 1.39333 1.42220 1.42804 1.44314 1.44599 1.45634 1.47919 1.49387 1.50939 1.53537 1.54979 1.56950 1.58083 1.59331 1.61753 1.62734 1.63781 1.64544 1.65979 1.68763 1.69732 1.71003 1.71701 1.74823 1.76635 1.78232 1.79416 1.81103 1.82593 1.86046 2.02672 2.03535 2.04147 2.04730 2.05182 2.11906 2.19837 2.26399 2.27076 2.29450 2.32094 2.33397 2.34232 2.36209 2.36464 2.40014 2.42845 2.46811 2.53510 2.56201 2.58539 2.59042 2.59603 2.64997 2.68092 2.69279 2.71188 2.72549 2.73024 2.75693 2.75861 2.77103 2.78614 2.81738 2.82098 2.86696 3.06438 3.07655 3.08454 3.09447 3.09948 3.10218 3.10657 3.11425 3.12215 3.13625 3.13890 3.14320 3.15293 3.15856 3.16633 3.17596 3.20320 3.20882 3.29378 3.29884 3.30590 3.32768 3.33064 3.35295 3.35510 3.36969 3.38823 3.68381 3.69576 3.70491 3.71012 3.71763 3.73388 3.74469 3.75146 3.78580 3.89743 3.90395 3.91309 3.92231 3.93199 3.94077 3.94227 3.94837 3.95494 5.00016 5.00902 5.01048 5.01974 5.03447 5.03796 5.04762 5.06865 5.07214 5.34971 5.37051 5.38615 5.42711 5.43664 5.44981 5.47173 5.48711 5.50702 5.64779 5.65668 5.66186 5.66774 5.67706 5.68931 5.71798 5.73899 5.76411 49.86895 49.89009 49.91287 49.91738 49.92155 49.93059 49.93241 49.95526 49.97229 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 -0.745356 0.319003 0.401820 0.412292 0.313839 0.371799 -0.764150 0.426191 -0.646552 0.281436 0.347544 0.386930 -0.712931 0.396577 -0.753108 0.335265 -0.786218 0.403074 -0.744557 0.387876 0.358401 -0.774753 0.376517 0.403572 -0.724788 0.360097 0.370179 -0.00000 3.9054 -1.3315 1.4833 4.3846 -89.3314 -57.0862 -49.5220 -3.1277 -4.4635 14.6584 -24.0182 8.2270 15.7912 -3.1277 -4.4635 14.6584 61.3078 20.9552 15.2816 27.5274 -23.3870 -16.9877 -3.3368 -0.5319 23.4996 15.8010 -1551.1090 -696.3783 -422.9650 -118.9315 -59.5012 31.5863 80.4543 7.6042 73.1770 -399.6844 -398.3969 -265.7845 44.2603 -37.0272 0.8525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3265839 RMSD=1.645e-09 Dipole=1.0685648,0.4094993,1.2908258 Quadrupole=-2.2232105,0.6535418,1.5696687,7.7293985,-17.3451664,-4.2111457 PG=C01 [X(H18O9)] 0 2.2668612161 -0.346508663 2.7735759427 0 2.0245298502 -0.5867670765 3.6762386222 0 1.6181231396 0.3444869132 2.505852433 0 -0.5482831544 -1.6733671477 0.7451830023 0 -2.4974741719 1.5629350173 1.1316413771 0 -1.2388243821 0.529275452 -2.1926011838 0 1.0867333759 1.7707716797 -0.864446695 0 0.2000999107 1.7727002741 -1.3076352352 0 0.3867663265 1.4066652035 1.795430007 0 -0.3627905992 0.8030695278 1.7114994345 0 1.5353273498 2.5769165638 -1.1481999034 0 0.6608491333 1.5811809147 0.8682161171 0 -2.7841150926 0.9893328627 0.4102358248 0 -2.3169314741 0.1391216473 0.5554224712 0 -1.4944166966 -1.4710545351 0.5351256735 0 -2.0060096347 -2.2109603953 0.8848757025 0 -1.3756941184 1.473508364 -1.9624223087 0 -1.9179838471 1.4267979426 -1.1464474283 0 1.8278151116 -0.7836104869 -1.5499816913 0 1.7186436938 0.1744776756 -1.3570539692 0 2.6504969945 -0.8719446591 -2.0462194039 0 1.1486614667 -2.0501469586 0.8480635141 0 1.4749492612 -1.6546613281 0.0140898043 0 1.5722387272 -1.5230962041 1.5575237188 0 -0.867094278 -1.2810033424 -2.2363872061 0 -1.1919198658 -1.4393410487 -1.328133683 0 0.1006073446 -1.2070566854 -2.1241898948 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:2.2669,-.3465,2.7736;2.0245,-.5868,3.6762;1.6181,.3445,2.5059;-.5483,-1.6734,.7452;-2.4975,1.5629,1.1316;-1.2388,.5293,-2.1926;1.0867,1.7708,-.8644;.2001,1.7727,-1.3076;.3868,1.4067,1.7954;-.3628,.8031,1.7115;1.5353,2.5769,-1.1482;.6608,1.5812,.8682;-2.7841,.9893,.4102;-2.3169,.1391,.5554;-1.4944,-1.4711,.5351;-2.006,-2.211,.8849;-1.3757,1.4735,-1.9624;-1.918,1.4268,-1.1464;1.8278,-.7836,-1.55;1.7186,.1745,-1.3571;2.6505,-.8719,-2.0462;1.1487,-2.0501,.8481;1.4749,-1.6547,.0141;1.5722,-1.5231,1.5575;-.8671,-1.281,-2.2364;-1.1919,-1.4393,-1.3281;.1006,-1.2071,-2.1242; 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 CONF140 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 45 607.7187907123 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) -0.0261947394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965012 0.000000 0.984892 1.549905 0.000000 3.714831 4.048599 3.444562 0.000000 5.388953 5.616468 4.506796 3.797677 0.000000 6.141640 6.807225 5.501978 3.736182 3.701789 0.000000 4.371589 5.201468 3.698051 4.138391 4.107811 2.951868 0.000000 5.041709 5.808152 4.311992 4.080382 3.642935 2.097564 0.991231 0.000000 2.750481 3.192723 1.774588 3.385843 2.963761 4.395083 2.774432 3.130150 0.000000 3.060164 3.389859 2.182960 2.664754 2.338911 4.010536 3.110155 3.220591 0.966027 0.000000 4.945896 5.789941 4.282837 5.098161 4.742291 3.602711 0.965206 1.566849 3.369516 3.863582 0.000000 3.150501 3.800607 2.264429 3.474078 3.169342 3.752848 1.794280 2.232330 0.982498 1.537668 2.412910 0.000000 5.734301 6.022784 4.918042 3.493008 0.965199 3.061754 4.149570 3.531329 3.485315 2.755139 4.858675 3.525310 0.000000 5.115388 5.395803 4.396704 2.539536 1.546567 2.977611 4.032771 3.531998 3.233306 2.365588 4.866731 3.323334 0.980917 0.000000 4.519123 4.799119 4.107050 0.990062 3.250700 3.392218 4.373851 4.097450 3.661760 2.799299 5.329072 3.751301 2.780724 1.808206 0.000000 5.029989 5.164781 4.721463 1.559964 3.813754 4.191459 5.336607 5.054065 4.431896 3.530985 6.292712 4.636027 3.327553 2.393344 0.965149 0.000000 6.245827 6.899330 5.495736 4.233032 3.292357 0.981474 2.712465 1.732452 4.151167 3.869517 3.217843 3.488784 2.801354 3.001009 3.862938 4.698906 0.000000 6.002010 6.546462 5.197571 3.881413 2.354577 1.536633 3.037461 2.152187 3.737234 3.312933 3.639799 3.276138 1.834345 2.171090 3.377077 4.167410 0.980854 0.000000 4.367719 5.233624 4.215017 3.421300 5.604062 3.397191 2.746640 3.040216 4.250377 4.237165 3.397075 3.577950 5.315607 4.739524 3.982145 4.760680 3.940452 4.368038 0.000000 4.199294 5.099715 3.867952 3.601790 5.088916 3.093645 1.786093 2.205161 3.637353 3.760787 2.418458 2.837176 4.905317 4.465947 4.075767 4.958791 3.410114 3.851976 0.983398 0.000000 4.863506 5.763652 4.823573 4.320463 6.521430 4.136625 3.290272 3.680231 5.007475 5.099610 3.734258 4.297727 6.247682 5.697907 4.919612 5.662803 4.660299 5.192767 0.964811 1.561505 0.000000 2.803632 3.302605 2.950073 1.741312 5.140922 4.647489 4.187594 4.490097 3.664360 3.342283 5.054136 3.664002 4.989676 4.109607 2.723810 3.158982 5.165980 5.046933 2.795708 3.183768 3.467066 0.000000 3.154862 3.854059 3.197808 2.151352 5.232781 4.123546 3.557545 3.888317 3.705271 3.506983 4.388714 3.444266 5.028645 4.229546 3.020319 3.631090 4.670997 4.728026 1.824709 2.298950 2.497885 0.978971 0.000000 1.829110 2.360134 2.095065 2.275762 5.125186 5.116419 4.117186 4.577573 3.169455 3.029702 4.912475 3.307917 5.158138 4.346587 3.233014 3.705330 5.482697 5.309895 3.204489 3.376086 3.817539 0.980068 1.552083 0.000000 5.982866 6.618353 5.595298 3.024128 4.699972 1.848570 3.874661 3.365500 5.005125 4.492604 4.673257 4.490576 3.979197 3.451519 2.847971 3.450251 2.814439 3.102342 2.825082 3.094785 3.546398 3.764132 3.269470 4.516936 0.000000 5.475534 6.009673 5.077188 2.183501 4.094951 2.150571 3.963848 3.500764 4.510948 3.867199 4.858043 4.168964 3.384593 2.702773 1.887921 2.481038 2.986769 2.962251 3.098064 3.328157 3.949905 3.253804 2.993346 3.996825 0.977500 0.000000 5.424141 6.142573 5.113456 2.978558 5.002331 2.193993 3.380364 3.091215 4.719836 4.355210 4.162863 4.128272 4.423694 3.851884 3.112195 3.807904 3.064484 3.459463 1.868761 2.261676 2.572998 3.262439 2.580970 3.977511 0.976987 1.535672 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:3.5303,-.5788,.2113;4.0379,-1.2127,-.31;2.7453,-1.0782,.5346;.4826,-.0241,-1.839;-1.3118,-2.9159,-.1539;-2.5047,.555,.3289;-.2585,.2652,2.2222;-1.1764,.0987,1.8869;1.1712,-1.764,.9828;.7292,-1.8082,.1249;-.3224,.3037,3.1845;.683,-1.064,1.4697;-1.8799,-2.2888,-.6181;-1.2695,-1.7232,-1.1375;-.36,-.4814,-2.0863;-.3087,-.6315,-3.0383;-2.6492,-.1402,1.0065;-2.4511,-.9687,.5203;.3451,2.3864,.5851;.191,1.7248,1.2962;.5907,3.2096,1.0242;1.8082,.9921,-1.3466;1.3715,1.547,-.6685;2.4729,.4689,-.8517;-1.8783,1.6716,-1.0045;-1.4418,.9498,-1.4985;-1.1493,2.0723,-.4921; 0.8255417 0.6067869 0.5640843 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.25D-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 -688.326583923053 -688.326583923 1 6.859499271070e+02 -2.842032443195e+03 8.600537405362e+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 7.7244 160.51 0.0127 0.000 43 46 0.21007 45 46 0.64313 -688.042717743 2 Singlet-A 7.7688 159.59 0.0782 0.000 41 46 -0.16254 42 46 -0.15987 43 46 0.57648 44 46 -0.13665 45 46 -0.24958 3 Singlet-A 7.7980 158.99 0.0469 0.000 41 46 -0.11340 42 46 0.20860 43 46 0.18551 44 46 0.61412 4 Singlet-A 7.8387 158.17 0.0092 0.000 40 46 -0.19919 42 46 0.57140 43 46 0.10338 44 46 -0.27041 5 Singlet-A 7.9418 156.12 0.0349 0.000 41 46 0.64548 43 46 0.22006 6 Singlet-A 7.9860 155.25 0.0827 0.000 40 46 0.63714 42 46 0.22088 7 Singlet-A 8.0259 154.48 0.1026 0.000 38 46 0.57900 39 46 0.33919 8 Singlet-A 8.0440 154.13 0.0667 0.000 38 46 -0.33077 39 46 0.57845 39 47 0.10003 9 Singlet-A 8.1933 151.32 0.1193 0.000 37 46 0.66629 37 47 0.10353 38 46 0.12047 10 Singlet-A 8.8290 140.43 0.0085 0.000 45 47 0.67948 11 Singlet-A 8.8747 139.71 0.0354 0.000 40 48 0.18430 41 48 -0.11119 42 46 -0.14149 42 48 0.46297 42 51 -0.12528 43 48 -0.17463 44 48 -0.32094 12 Singlet-A 8.9223 138.96 0.0215 0.000 41 47 -0.12935 43 47 0.61440 45 48 0.11435 13 Singlet-A 8.9543 138.46 0.0097 0.000 42 47 0.17733 44 47 0.65439 14 Singlet-A 8.9957 137.83 0.0623 0.000 39 47 -0.17756 40 47 -0.19998 42 47 0.15127 43 48 0.11644 43 49 0.10665 44 47 -0.15427 45 48 0.51453 45 51 0.15188 15 Singlet-A 9.0237 137.40 0.0012 0.000 38 47 0.11155 39 47 -0.24180 40 47 -0.26935 41 47 0.12106 42 47 0.35620 43 47 0.15019 44 47 -0.12336 45 47 -0.10305 45 48 -0.27192 45 49 0.16216 16 Singlet-A 9.0291 137.32 0.0125 0.000 40 47 -0.10781 41 47 -0.37310 42 48 0.11852 43 46 0.10665 43 48 0.30244 45 49 0.40693 17 Singlet-A 9.0441 137.09 0.0107 0.000 39 47 -0.27001 42 47 -0.30187 42 48 0.16875 43 48 -0.14731 44 48 0.45612 45 48 0.10580 18 Singlet-A 9.0622 136.82 0.0080 0.000 38 47 -0.12676 39 47 0.33116 42 47 0.31509 42 48 0.19136 43 47 -0.12801 44 48 0.35253 19 Singlet-A 9.0985 136.27 0.0106 0.000 36 46 -0.13835 39 47 0.10489 40 47 0.19575 41 47 0.37593 41 48 0.10249 43 47 0.11437 45 48 0.17938 45 49 0.42344 20 Singlet-A 9.1366 135.70 0.0007 0.000 37 46 -0.11337 37 47 0.23834 38 47 0.29829 38 49 -0.14212 39 49 -0.16845 40 47 0.14962 40 48 -0.11425 41 47 -0.24399 41 49 0.11188 42 47 0.16013 43 48 -0.14177 43 49 -0.20600 PT3072.900S Sat Oct 1 06:06:54 2022 -19.13089 -19.13016 -19.12802 -19.12416 -19.12404 -19.12177 -19.11430 -19.11389 -19.11363 -1.02948 -1.02077 -1.01801 -1.01625 -1.00808 -1.00474 -1.00369 -0.99466 -0.99021 -0.54783 -0.53884 -0.53432 -0.53391 -0.53223 -0.52973 -0.52244 -0.51921 -0.51856 -0.43662 -0.42924 -0.41731 -0.40954 -0.40500 -0.39340 -0.39257 -0.38332 -0.37087 -0.33285 -0.32764 -0.32698 -0.32516 -0.32264 -0.31923 -0.31734 -0.31680 -0.31255 0.00136 0.04038 0.04486 0.05008 0.07590 0.07849 0.09395 0.10387 0.10420 0.11811 0.12301 0.13079 0.14028 0.14414 0.14623 0.15345 0.16377 0.16888 0.17107 0.17679 0.18729 0.19265 0.19854 0.20507 0.21278 0.21588 0.22307 0.22845 0.23600 0.24395 0.25003 0.25086 0.26092 0.26125 0.26687 0.26799 0.27562 0.27841 0.27974 0.28329 0.29037 0.29592 0.29733 0.30692 0.32914 0.35158 0.35990 0.40345 0.41813 0.44952 0.45903 0.46905 0.49383 0.49749 0.51316 0.53056 0.54020 0.54473 0.54707 0.56065 0.57210 0.58245 0.58620 0.59508 0.60597 0.62179 0.63150 0.63786 0.65471 0.66168 0.67474 0.67530 0.91820 0.94394 0.96228 0.96573 0.96926 0.97713 0.98355 0.99346 1.00481 1.01905 1.02866 1.04344 1.04598 1.05110 1.05603 1.06162 1.06761 1.07532 1.08856 1.09582 1.10107 1.10591 1.11366 1.12560 1.13269 1.15712 1.16685 1.23081 1.24327 1.25158 1.25928 1.27336 1.29937 1.30010 1.30297 1.32016 1.33596 1.33884 1.35116 1.36963 1.38045 1.38653 1.39333 1.42220 1.42804 1.44314 1.44599 1.45634 1.47919 1.49387 1.50939 1.53537 1.54979 1.56950 1.58083 1.59331 1.61753 1.62734 1.63781 1.64544 1.65979 1.68763 1.69732 1.71003 1.71701 1.74823 1.76635 1.78232 1.79416 1.81103 1.82593 1.86046 2.02672 2.03535 2.04147 2.04730 2.05182 2.11906 2.19837 2.26399 2.27076 2.29450 2.32094 2.33397 2.34232 2.36209 2.36464 2.40014 2.42845 2.46811 2.53510 2.56201 2.58539 2.59042 2.59603 2.64997 2.68092 2.69279 2.71188 2.72549 2.73024 2.75693 2.75861 2.77103 2.78614 2.81738 2.82098 2.86696 3.06438 3.07655 3.08454 3.09447 3.09948 3.10218 3.10657 3.11425 3.12215 3.13625 3.13890 3.14320 3.15293 3.15856 3.16633 3.17596 3.20320 3.20882 3.29378 3.29884 3.30590 3.32768 3.33064 3.35295 3.35510 3.36969 3.38823 3.68381 3.69576 3.70491 3.71012 3.71763 3.73388 3.74469 3.75146 3.78580 3.89743 3.90395 3.91309 3.92231 3.93199 3.94077 3.94227 3.94837 3.95494 5.00016 5.00902 5.01048 5.01974 5.03447 5.03796 5.04762 5.06865 5.07214 5.34971 5.37051 5.38615 5.42711 5.43664 5.44981 5.47173 5.48711 5.50702 5.64779 5.65668 5.66186 5.66774 5.67706 5.68931 5.71798 5.73899 5.76411 49.86895 49.89009 49.91287 49.91738 49.92155 49.93059 49.93241 49.95526 49.97229 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 -0.745356 0.319003 0.401820 0.412292 0.313839 0.371799 -0.764150 0.426191 -0.646552 0.281436 0.347544 0.386930 -0.712931 0.396577 -0.753108 0.335265 -0.786218 0.403074 -0.744557 0.387876 0.358401 -0.774753 0.376517 0.403572 -0.724788 0.360097 0.370179 -0.00000 3.9054 -1.3315 1.4833 4.3846 -89.3314 -57.0862 -49.5220 -3.1277 -4.4635 14.6584 -24.0182 8.2270 15.7912 -3.1277 -4.4635 14.6584 61.3078 20.9552 15.2816 27.5274 -23.3870 -16.9877 -3.3368 -0.5319 23.4996 15.8010 -1551.1090 -696.3783 -422.9650 -118.9315 -59.5012 31.5863 80.4543 7.6042 73.1770 -399.6844 -398.3969 -265.7845 44.2603 -37.0272 0.8525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3265839 RMSD=1.645e-09 PG=C01 [X(H18O9)] 0 2.2668612161 -0.346508663 2.7735759427 0 2.0245298502 -0.5867670765 3.6762386222 0 1.6181231396 0.3444869132 2.505852433 0 -0.5482831544 -1.6733671477 0.7451830023 0 -2.4974741719 1.5629350173 1.1316413771 0 -1.2388243821 0.529275452 -2.1926011838 0 1.0867333759 1.7707716797 -0.864446695 0 0.2000999107 1.7727002741 -1.3076352352 0 0.3867663265 1.4066652035 1.795430007 0 -0.3627905992 0.8030695278 1.7114994345 0 1.5353273498 2.5769165638 -1.1481999034 0 0.6608491333 1.5811809147 0.8682161171 0 -2.7841150926 0.9893328627 0.4102358248 0 -2.3169314741 0.1391216473 0.5554224712 0 -1.4944166966 -1.4710545351 0.5351256735 0 -2.0060096347 -2.2109603953 0.8848757025 0 -1.3756941184 1.473508364 -1.9624223087 0 -1.9179838471 1.4267979426 -1.1464474283 0 1.8278151116 -0.7836104869 -1.5499816913 0 1.7186436938 0.1744776756 -1.3570539692 0 2.6504969945 -0.8719446591 -2.0462194039 0 1.1486614667 -2.0501469586 0.8480635141 0 1.4749492612 -1.6546613281 0.0140898043 0 1.5722387272 -1.5230962041 1.5575237188 0 -0.867094278 -1.2810033424 -2.2363872061 0 -1.1919198658 -1.4393410487 -1.328133683 0 0.1006073446 -1.2070566854 -2.1241898948 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:2.2669,-.3465,2.7736;2.0245,-.5868,3.6762;1.6181,.3445,2.5059;-.5483,-1.6734,.7452;-2.4975,1.5629,1.1316;-1.2388,.5293,-2.1926;1.0867,1.7708,-.8644;.2001,1.7727,-1.3076;.3868,1.4067,1.7954;-.3628,.8031,1.7115;1.5353,2.5769,-1.1482;.6608,1.5812,.8682;-2.7841,.9893,.4102;-2.3169,.1391,.5554;-1.4944,-1.4711,.5351;-2.006,-2.211,.8849;-1.3757,1.4735,-1.9624;-1.918,1.4268,-1.1464;1.8278,-.7836,-1.55;1.7186,.1745,-1.3571;2.6505,-.8719,-2.0462;1.1487,-2.0501,.8481;1.4749,-1.6547,.0141;1.5722,-1.5231,1.5575;-.8671,-1.281,-2.2364;-1.1919,-1.4393,-1.3281;.1006,-1.2071,-2.1242; 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 CONF140 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 45 607.7187907123 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) -0.0261947394 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965012 0.000000 0.984892 1.549905 0.000000 3.714831 4.048599 3.444562 0.000000 5.388953 5.616468 4.506796 3.797677 0.000000 6.141640 6.807225 5.501978 3.736182 3.701789 0.000000 4.371589 5.201468 3.698051 4.138391 4.107811 2.951868 0.000000 5.041709 5.808152 4.311992 4.080382 3.642935 2.097564 0.991231 0.000000 2.750481 3.192723 1.774588 3.385843 2.963761 4.395083 2.774432 3.130150 0.000000 3.060164 3.389859 2.182960 2.664754 2.338911 4.010536 3.110155 3.220591 0.966027 0.000000 4.945896 5.789941 4.282837 5.098161 4.742291 3.602711 0.965206 1.566849 3.369516 3.863582 0.000000 3.150501 3.800607 2.264429 3.474078 3.169342 3.752848 1.794280 2.232330 0.982498 1.537668 2.412910 0.000000 5.734301 6.022784 4.918042 3.493008 0.965199 3.061754 4.149570 3.531329 3.485315 2.755139 4.858675 3.525310 0.000000 5.115388 5.395803 4.396704 2.539536 1.546567 2.977611 4.032771 3.531998 3.233306 2.365588 4.866731 3.323334 0.980917 0.000000 4.519123 4.799119 4.107050 0.990062 3.250700 3.392218 4.373851 4.097450 3.661760 2.799299 5.329072 3.751301 2.780724 1.808206 0.000000 5.029989 5.164781 4.721463 1.559964 3.813754 4.191459 5.336607 5.054065 4.431896 3.530985 6.292712 4.636027 3.327553 2.393344 0.965149 0.000000 6.245827 6.899330 5.495736 4.233032 3.292357 0.981474 2.712465 1.732452 4.151167 3.869517 3.217843 3.488784 2.801354 3.001009 3.862938 4.698906 0.000000 6.002010 6.546462 5.197571 3.881413 2.354577 1.536633 3.037461 2.152187 3.737234 3.312933 3.639799 3.276138 1.834345 2.171090 3.377077 4.167410 0.980854 0.000000 4.367719 5.233624 4.215017 3.421300 5.604062 3.397191 2.746640 3.040216 4.250377 4.237165 3.397075 3.577950 5.315607 4.739524 3.982145 4.760680 3.940452 4.368038 0.000000 4.199294 5.099715 3.867952 3.601790 5.088916 3.093645 1.786093 2.205161 3.637353 3.760787 2.418458 2.837176 4.905317 4.465947 4.075767 4.958791 3.410114 3.851976 0.983398 0.000000 4.863506 5.763652 4.823573 4.320463 6.521430 4.136625 3.290272 3.680231 5.007475 5.099610 3.734258 4.297727 6.247682 5.697907 4.919612 5.662803 4.660299 5.192767 0.964811 1.561505 0.000000 2.803632 3.302605 2.950073 1.741312 5.140922 4.647489 4.187594 4.490097 3.664360 3.342283 5.054136 3.664002 4.989676 4.109607 2.723810 3.158982 5.165980 5.046933 2.795708 3.183768 3.467066 0.000000 3.154862 3.854059 3.197808 2.151352 5.232781 4.123546 3.557545 3.888317 3.705271 3.506983 4.388714 3.444266 5.028645 4.229546 3.020319 3.631090 4.670997 4.728026 1.824709 2.298950 2.497885 0.978971 0.000000 1.829110 2.360134 2.095065 2.275762 5.125186 5.116419 4.117186 4.577573 3.169455 3.029702 4.912475 3.307917 5.158138 4.346587 3.233014 3.705330 5.482697 5.309895 3.204489 3.376086 3.817539 0.980068 1.552083 0.000000 5.982866 6.618353 5.595298 3.024128 4.699972 1.848570 3.874661 3.365500 5.005125 4.492604 4.673257 4.490576 3.979197 3.451519 2.847971 3.450251 2.814439 3.102342 2.825082 3.094785 3.546398 3.764132 3.269470 4.516936 0.000000 5.475534 6.009673 5.077188 2.183501 4.094951 2.150571 3.963848 3.500764 4.510948 3.867199 4.858043 4.168964 3.384593 2.702773 1.887921 2.481038 2.986769 2.962251 3.098064 3.328157 3.949905 3.253804 2.993346 3.996825 0.977500 0.000000 5.424141 6.142573 5.113456 2.978558 5.002331 2.193993 3.380364 3.091215 4.719836 4.355210 4.162863 4.128272 4.423694 3.851884 3.112195 3.807904 3.064484 3.459463 1.868761 2.261676 2.572998 3.262439 2.580970 3.977511 0.976987 1.535672 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:3.5303,-.5788,.2113;4.0379,-1.2127,-.31;2.7453,-1.0782,.5346;.4826,-.0241,-1.839;-1.3118,-2.9159,-.1539;-2.5047,.555,.3289;-.2585,.2652,2.2222;-1.1764,.0987,1.8869;1.1712,-1.764,.9828;.7292,-1.8082,.1249;-.3224,.3037,3.1845;.683,-1.064,1.4697;-1.8799,-2.2888,-.6181;-1.2695,-1.7232,-1.1375;-.36,-.4814,-2.0863;-.3087,-.6315,-3.0383;-2.6492,-.1402,1.0065;-2.4511,-.9687,.5203;.3451,2.3864,.5851;.191,1.7248,1.2962;.5907,3.2096,1.0242;1.8082,.9921,-1.3466;1.3715,1.547,-.6685;2.4729,.4689,-.8517;-1.8783,1.6716,-1.0045;-1.4418,.9498,-1.4985;-1.1493,2.0723,-.4921; 0.8255417 0.6067869 0.5640843 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.33D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333610200728 -688.350973877696 -0.017363676968 -688.351051127364 -0.000077249668 -688.351065563660 -0.000014436297 -688.351073349830 -0.000007786169 -688.351073410733 -0.000000060903 -688.351073419836 -0.000000009104 -688.351073420253 -0.000000000417 -688.351073420 8 6.858863321417e+02 -2.842256310001e+03 8.603167128102e+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. PT917.800S Sat Oct 1 06:08:50 2022 -19.13050 -19.12995 -19.12773 -19.12394 -19.12390 -19.12154 -19.11425 -19.11361 -19.11342 -1.02852 -1.01980 -1.01698 -1.01518 -1.00705 -1.00358 -1.00257 -0.99353 -0.98906 -0.54681 -0.53775 -0.53324 -0.53279 -0.53101 -0.52859 -0.52136 -0.51797 -0.51746 -0.43664 -0.42926 -0.41741 -0.40959 -0.40516 -0.39365 -0.39273 -0.38347 -0.37107 -0.33306 -0.32789 -0.32721 -0.32535 -0.32279 -0.31943 -0.31754 -0.31700 -0.31276 0.00047 0.03866 0.04372 0.04851 0.07413 0.07706 0.09317 0.10261 0.10331 0.11681 0.12193 0.12940 0.13840 0.14305 0.14433 0.15166 0.16191 0.16744 0.16881 0.17471 0.18442 0.19009 0.19584 0.20142 0.20940 0.21141 0.21897 0.22291 0.23170 0.23881 0.24616 0.24719 0.25646 0.25882 0.26399 0.26480 0.27034 0.27423 0.27506 0.27992 0.28487 0.29044 0.29504 0.30168 0.32088 0.33674 0.34846 0.38551 0.39635 0.42796 0.44118 0.45693 0.46840 0.47064 0.48113 0.49385 0.50521 0.51335 0.51538 0.52605 0.53554 0.53745 0.54311 0.54894 0.55595 0.56333 0.57575 0.57701 0.58833 0.59672 0.60707 0.62133 0.62564 0.63397 0.64988 0.66116 0.67631 0.68215 0.68664 0.70100 0.70400 0.71381 0.73490 0.74221 0.74531 0.76966 0.78203 0.78971 0.80143 0.82821 0.83155 0.83789 0.84201 0.85223 0.85589 0.85768 0.86927 0.87360 0.88288 0.89939 0.90124 0.90708 0.91707 0.92135 0.92378 0.94149 0.94733 0.94962 0.95256 0.96137 0.96898 0.98938 0.99036 0.99648 1.00158 1.00865 1.00990 1.02526 1.02717 1.04042 1.04945 1.05138 1.05860 1.06649 1.07391 1.08304 1.08565 1.09576 1.10005 1.10210 1.10912 1.11297 1.12484 1.13921 1.14922 1.16461 1.17229 1.18121 1.19124 1.20863 1.21399 1.22314 1.23895 1.25360 1.26746 1.28283 1.28722 1.29075 1.29671 1.30366 1.31326 1.33236 1.34705 1.35887 1.36039 1.37965 1.39401 1.40365 1.42460 1.43177 1.43936 1.45013 1.45536 1.46987 1.48377 1.50784 1.51413 1.53171 1.53343 1.55230 1.55415 1.57252 1.57915 1.59357 1.60457 1.60903 1.63005 1.66153 1.68570 1.69567 1.70019 1.71230 1.74322 1.76866 1.77505 1.78251 1.82363 1.86039 1.87784 1.92116 1.94173 1.98546 2.02381 2.03589 2.09551 2.11084 2.13737 2.17484 2.19249 2.20435 2.24640 2.25833 2.27475 2.30782 2.31672 2.32366 2.34857 2.68418 2.68887 2.72232 2.73049 2.73629 2.75002 2.76639 2.78655 2.79650 2.81403 2.82900 2.84587 2.86852 2.88449 2.88905 2.92483 2.97817 3.01840 3.09166 3.11131 3.12814 3.15265 3.16310 3.17492 3.19359 3.20683 3.22132 3.22636 3.23923 3.25941 3.27088 3.28567 3.29912 3.30472 3.32464 3.32770 3.35565 3.36124 3.38169 3.40151 3.40474 3.40979 3.42608 3.44056 3.44423 3.45083 3.45912 3.47140 3.47626 3.48802 3.49653 3.49793 3.51698 3.52823 3.53918 3.54608 3.55293 3.56975 3.57641 3.58450 3.62468 3.63182 3.63733 3.78457 3.81035 3.82208 3.83623 3.84657 3.92605 3.93180 3.96888 3.99047 4.01513 4.05627 4.05887 4.06804 4.07741 4.08938 4.10409 4.11762 4.13333 4.14603 4.17319 4.18716 4.20534 4.21268 4.22561 4.23535 4.26393 4.28731 4.32911 4.33124 4.34248 4.36045 4.36791 4.37097 4.39616 4.40372 4.43867 4.63601 4.64177 4.64881 4.65278 4.65787 4.71380 4.73753 4.77213 4.79985 4.83381 4.84219 4.84539 4.86813 4.88457 4.89272 4.89802 4.90262 4.91663 5.01772 5.02665 5.02919 5.03434 5.04984 5.06520 5.14140 5.15110 5.15642 5.17579 5.19061 5.19529 5.20408 5.21590 5.22966 5.25033 5.25502 5.26550 5.28072 5.28939 5.29352 5.29814 5.30686 5.31372 5.32796 5.33554 5.34106 5.34702 5.35619 5.37000 5.38486 5.39389 5.40632 5.41391 5.41980 5.42546 5.44036 5.45017 5.45912 5.46473 5.47142 5.49049 5.53160 5.54294 5.56897 5.58331 5.58376 5.58872 5.59246 5.60096 5.60154 5.60796 5.61647 5.62216 5.63219 5.64232 5.65831 5.68595 5.70437 5.72799 5.73205 5.75000 5.77017 5.78158 5.79039 5.81668 5.84828 5.88117 5.90293 5.93360 5.94222 5.95171 6.94126 6.94706 6.95881 6.96830 6.97152 6.99261 6.99787 7.00417 7.01090 7.02198 7.03394 7.04942 7.06943 7.07441 7.09204 7.10173 7.11878 7.17419 14.35197 14.36598 14.37055 14.37602 14.38183 14.38282 14.38476 14.38600 14.38937 14.39788 14.39849 14.40480 14.41310 14.41557 14.42129 14.43687 14.44520 14.44937 14.45562 14.46626 14.47179 14.47536 14.48021 14.48767 14.50212 14.51275 14.54232 14.66618 14.67199 14.67464 14.68086 14.68464 14.69227 14.69790 14.70620 14.71392 15.04760 15.06407 15.06719 15.07004 15.07816 15.07962 15.08497 15.08733 15.09496 50.00880 50.01761 50.02025 50.03399 50.05055 50.05603 50.07540 50.08673 50.10393 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 -0.796027 0.289721 0.484022 0.476269 0.286768 0.400385 -0.785966 0.486890 -0.735850 0.303211 0.309985 0.443788 -0.741905 0.451294 -0.770861 0.299267 -0.849225 0.430231 -0.724474 0.428512 0.318709 -0.842054 0.412114 0.431637 -0.783261 0.400762 0.376058 -0.00000 3.7259 -1.2424 1.4781 4.1965 -87.4824 -56.5509 -49.0608 -2.8893 -4.2378 14.1802 -23.1177 7.8138 15.3039 -2.8893 -4.2378 14.1802 58.9504 20.8560 15.0218 26.1188 -22.4826 -16.4934 -3.3620 -0.5670 23.0146 15.3473 -1525.4951 -690.5699 -420.9278 -114.0882 -58.6469 31.3969 77.3336 7.1416 71.2325 -394.3850 -392.5500 -264.3781 42.9687 -34.8728 1.1423 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3510734 RMSD=7.583e-09 Dipole=1.0374517,0.4061951,1.2184427 Quadrupole=-2.0199435,0.6250702,1.3948733,7.482544,-16.7008367,-4.1086887 PG=C01 [X(H18O9)] 0 2.2668612161 -0.346508663 2.7735759427 0 2.0245298502 -0.5867670765 3.6762386222 0 1.6181231396 0.3444869132 2.505852433 0 -0.5482831544 -1.6733671477 0.7451830023 0 -2.4974741719 1.5629350173 1.1316413771 0 -1.2388243821 0.529275452 -2.1926011838 0 1.0867333759 1.7707716797 -0.864446695 0 0.2000999107 1.7727002741 -1.3076352352 0 0.3867663265 1.4066652035 1.795430007 0 -0.3627905992 0.8030695278 1.7114994345 0 1.5353273498 2.5769165638 -1.1481999034 0 0.6608491333 1.5811809147 0.8682161171 0 -2.7841150926 0.9893328627 0.4102358248 0 -2.3169314741 0.1391216473 0.5554224712 0 -1.4944166966 -1.4710545351 0.5351256735 0 -2.0060096347 -2.2109603953 0.8848757025 0 -1.3756941184 1.473508364 -1.9624223087 0 -1.9179838471 1.4267979426 -1.1464474283 0 1.8278151116 -0.7836104869 -1.5499816913 0 1.7186436938 0.1744776756 -1.3570539692 0 2.6504969945 -0.8719446591 -2.0462194039 0 1.1486614667 -2.0501469586 0.8480635141 0 1.4749492612 -1.6546613281 0.0140898043 0 1.5722387272 -1.5230962041 1.5575237188 0 -0.867094278 -1.2810033424 -2.2363872061 0 -1.1919198658 -1.4393410487 -1.328133683 0 0.1006073446 -1.2070566854 -2.1241898948