Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF18 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:.3536,-2.2904,-.9939;1.1217,-2.0814,-.4256;-.4098,-2.2335,-.3932;-2.6461,1.1416,-.4882;-2.5198,-2.0709,1.1206;2.3115,1.3503,.048;-2.1002,2.6636,.3563;-2.1917,3.3388,-.322;.5079,1.647,.1612;.292,1.1467,-.6547;-1.1552,2.416,.3233;.3824,.9922,.8863;-1.8097,-1.5623,.7188;-2.2446,-.8955,.1353;-2.7855,.3084,-.9831;-1.9997,.2581,-1.5542;3.2211,.9902,.0243;3.6258,1.3152,.8341;-.1695,.1272,-2.0586;.2733,.2614,-2.902;.0757,-.7818,-1.7577;.2084,-.2777,2.1084;.9797,-.7935,1.8239;-.5506,-.7464,1.7069;2.4043,-1.5186,.7018;3.1504,-2.0834,.9234;2.7866,-.6546,.427; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211476/Gau-2047.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211476/" 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 CONF18 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 16 17 17 19 19 22 22 23 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 19 18 27 20 21 23 24 25 26 27 0.9781 0.973 1.7135 1.798 1.9097 1.8242 0.9791 0.9614 1.8314 0.9786 0.9614 0.9775 0.9812 1.8394 0.985 1.7954 1.7711 0.987 1.7965 1.73 0.9726 1.903 0.9619 1.7483 0.962 0.9884 0.9705 0.9782 1.9531 0.9617 0.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 4 4 8 6 6 6 10 10 11 3 3 3 5 5 14 4 4 14 15 6 6 18 10 10 10 16 16 20 12 12 23 22 2 2 2 23 23 26 1 1 1 3 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 25 25 25 3 21 21 13 8 11 11 10 11 12 11 12 12 5 14 24 14 24 24 14 16 16 19 18 27 27 16 20 21 20 21 21 23 24 24 25 23 26 27 26 27 27 104.1728 101.4374 95.5396 162.772 103.343 93.573 104.2469 94.7395 164.4966 93.6257 95.0253 104.1921 95.6166 126.7881 102.4873 88.0577 106.2053 121.8691 109.094 102.7612 103.0523 95.2238 159.4114 104.2532 96.2894 103.2095 90.0503 119.2097 102.7319 131.7165 102.7791 106.3268 95.7779 97.8489 103.9908 160.9872 87.485 120.9354 112.1419 130.6599 96.7669 106.1836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 7 9 9 7 9 13 1 13 17 1 7 9 9 7 9 13 1 13 17 2 4 6 10 11 12 14 21 24 27 2 4 6 10 11 12 14 21 24 27 25 15 17 19 9 22 15 19 22 25 25 15 17 19 9 22 15 19 22 25 7 6 1 4 5 1 6 6 2 4 7 6 1 4 5 1 6 6 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.6215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.9246 168.7373 177.6683 170.5708 175.9752 172.8485 177.5917 172.5287 171.8044 178.5695 182.4657 185.3841 184.3488 175.182 178.3533 176.2382 189.6843 174.5719 184.2531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 2 3 3 3 3 3 3 21 21 21 2 21 1 1 1 4 4 4 8 8 8 8 8 11 11 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 10 10 11 11 3 3 5 5 24 24 3 3 5 5 14 14 4 14 15 15 15 6 6 6 18 18 18 12 24 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 3 3 13 13 13 9 9 9 9 9 9 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 23 25 25 25 10 16 20 10 16 20 23 26 27 23 26 27 13 13 5 14 24 6 10 12 6 10 12 14 16 14 16 18 27 18 27 18 27 16 20 21 16 20 21 16 20 21 23 24 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 10 20 21 2 23 26 2 23 26 25 25 2 26 27 -33.8206 -125.1412 92.8635 71.0853 -20.2353 -162.2305 -17.6526 119.0419 -113.037 79.6829 -143.6227 -15.7015 75.567 -27.7286 171.3767 49.875 -59.2559 154.2855 28.8181 -75.5826 51.3136 -74.1538 -178.5545 166.8704 69.9901 62.1174 -34.7629 -173.2633 -70.0104 51.7818 155.0347 -69.0398 34.2131 168.9671 -51.0184 66.0988 -22.5576 117.4569 -125.4259 74.0856 -145.8999 -28.7827 -26.7216 -131.4762 68.5861 -36.1685 165.3917 60.6371 -118.3193 -14.3676 106.9321 -149.1162 -27.9491 76.0026 77.3922 -19.1317 -149.9028 113.5733 -24.2822 -120.806 62.9546 -41.4571 -36.776 -167.662 66.2967 53.9404 -33.7952 -168.8603 159.3624 71.6269 -63.4382 -23.5611 76.0329 -57.4051 172.7589 54.6007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 612.1624443381 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.44D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00183 0.00253 0.00304 0.00388 0.00457 0.00520 0.00621 0.00725 0.01043 0.01094 0.01427 0.01680 0.01733 0.02100 0.02361 0.02526 0.02717 0.02926 0.03139 0.03532 0.03649 0.03743 0.03893 0.04194 0.04452 0.04530 0.04534 0.04976 0.05071 0.05164 0.05214 0.05361 0.05499 0.05667 0.05800 0.06000 0.06023 0.06107 0.06320 0.06386 0.06630 0.06674 0.06900 0.06977 0.07260 0.07467 0.07825 0.07891 0.08161 0.08892 0.09248 0.10226 0.10518 0.11119 0.11699 0.13697 0.40535 0.41093 0.42516 0.45550 0.47190 0.47825 0.48133 0.48740 0.49798 0.50128 0.50476 0.51190 0.53707 0.55061 0.55096 0.55140 0.55183 0.69136 -3.50295122e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.84953 1.84806 3.32319 3.45402 3.50520 3.49874 1.85147 1.82297 3.45028 1.85713 1.82370 1.85670 1.85471 3.44489 1.86336 3.43565 3.39402 1.86618 3.44405 3.33528 1.84825 3.48908 1.82404 3.37386 1.82307 1.86697 1.84565 1.84972 3.52541 1.82295 1.86113 1.82947 1.80251 1.66273 2.91395 1.93261 1.61439 1.83571 1.66848 2.79713 1.65515 1.69742 1.82089 1.68279 2.21215 1.82913 1.43428 1.86240 2.18356 1.88945 1.84534 1.80957 1.66036 2.87726 1.83668 1.68956 1.92954 1.50351 2.15339 1.77123 2.26406 1.83506 1.86269 1.65531 1.73278 1.82882 2.87341 1.41995 2.15543 1.97827 2.23843 1.75943 1.86176 3.02930 2.94371 2.91530 3.09720 2.92736 3.07573 2.96757 3.08490 3.02173 2.92153 3.13981 3.14968 3.18105 3.25596 3.09359 3.10185 3.05994 3.35709 3.01312 3.15884 -0.58417 -2.10349 1.70704 1.25660 -0.26272 -2.73538 -0.25780 2.01155 -1.95988 1.44868 -2.56516 -0.25340 1.47116 -0.36572 2.82693 0.65159 -1.21426 2.78906 0.48904 -1.33861 0.86296 -1.43706 3.01847 3.03644 1.34342 1.19004 -0.50298 2.99718 -1.33688 0.69003 2.63915 -1.46289 0.48623 2.98435 -0.91251 1.15937 -0.40105 1.98527 -2.22603 1.30637 -2.59049 -0.51861 -0.48002 -2.32259 1.20263 -0.63994 2.93883 1.09626 -2.01460 -0.18881 1.88480 -2.57259 -0.54732 1.27847 1.36899 -0.30220 -2.65602 1.95598 -0.42161 -2.09280 1.26581 -0.61179 -0.81691 -3.10978 0.94351 0.98484 -0.45089 -2.82171 2.86284 1.42711 -0.94371 -0.17498 1.58672 -1.25238 2.82768 0.70720 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 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 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 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0.00037 0.00010 -0.00001 -0.00049 0.00034 -0.00039 -0.00035 -0.00080 -0.00040 -0.00061 -0.00075 -0.00038 -0.00052 -0.00066 -0.00029 -0.00003 -0.00094 0.00020 0.00019 -0.00072 0.00042 0.00231 0.00192 -0.00200 -0.00171 -0.00194 -0.00082 -0.00002 -0.00000 0.00041 0.00121 0.00123 0.00050 -0.00018 0.00033 -0.00035 0.00062 -0.00009 0.00082 0.00012 0.00050 -0.00020 0.00018 0.00067 0.00037 0.00020 0.00068 0.00038 0.00061 0.00110 0.00080 0.00006 -0.00009 -0.00063 -0.00078 -0.00013 -0.00027 -0.00006 0.00021 0.00059 0.00086 0.00002 0.00030 0.00030 -0.00006 -0.00020 -0.00056 0.00025 -0.00011 -0.00085 -0.00024 0.00038 -0.00040 0.00014 0.00036 0.00009 0.00125 0.00016 -0.00011 0.00105 0.00070 0.00167 -0.00124 -0.00174 -0.00088 1.84953 1.84812 3.32246 3.45356 3.50427 3.49844 1.85146 1.82296 3.45168 1.85703 1.82368 1.85672 1.85468 3.44381 1.86334 3.43629 3.39364 1.86618 3.44335 3.33545 1.84829 3.48860 1.82402 3.37374 1.82308 1.86706 1.84569 1.84975 3.52435 1.82294 1.86114 1.82943 1.80280 1.66306 2.91384 1.93151 1.61474 1.83577 1.66785 2.79724 1.65484 1.69790 1.82083 1.68314 2.21169 1.82920 1.43437 1.86242 2.18369 1.88966 1.84455 1.80975 1.66098 2.87651 1.83666 1.68911 1.92909 1.50364 2.15379 1.77096 2.26416 1.83485 1.86246 1.65560 1.73362 1.82882 2.87325 1.42010 2.15598 1.97859 2.23751 1.75926 1.86173 3.02832 2.94426 2.91535 3.09697 2.92679 3.07563 2.96747 3.08535 3.02121 2.92219 3.14001 3.15005 3.18115 3.25596 3.09310 3.10218 3.05955 3.35674 3.01232 3.15845 -0.58478 -2.10424 1.70666 1.25608 -0.26338 -2.73567 -0.25783 2.01061 -1.95968 1.44888 -2.56587 -0.25298 1.47347 -0.36380 2.82493 0.64987 -1.21620 2.78825 0.48903 -1.33861 0.86337 -1.43585 3.01970 3.03694 1.34324 1.19037 -0.50333 2.99780 -1.33697 0.69084 2.63926 -1.46239 0.48603 2.98454 -0.91184 1.15974 -0.40085 1.98596 -2.22565 1.30698 -2.58939 -0.51781 -0.47997 -2.32268 1.20200 -0.64072 2.93870 1.09599 -2.01466 -0.18860 1.88539 -2.57173 -0.54730 1.27877 1.36928 -0.30226 -2.65622 1.95542 -0.42136 -2.09291 1.26496 -0.61202 -0.81653 -3.11018 0.94365 0.98520 -0.45080 -2.82046 2.86300 1.42700 -0.94266 -0.17428 1.58839 -1.25362 2.82594 0.70632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001732 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.637377e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 16 17 17 19 19 22 22 23 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 19 18 27 20 21 23 24 25 26 27 0.9787 0.978 1.7586 1.8278 1.8549 1.8515 0.9798 0.9647 1.8258 0.9828 0.9651 0.9825 0.9815 1.823 0.986 1.8181 1.796 0.9875 1.8225 1.765 0.9781 1.8463 0.9652 1.7854 0.9647 0.988 0.9767 0.9788 1.8656 0.9647 0.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 4 4 8 6 6 6 10 10 11 3 3 3 5 5 14 4 4 14 15 6 6 18 10 10 10 16 16 20 12 12 23 22 2 2 2 23 23 26 1 1 1 3 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 25 25 25 3 21 21 13 8 11 11 10 11 12 11 12 12 5 14 24 14 24 24 14 16 16 19 18 27 27 16 20 21 20 21 21 23 24 24 25 23 26 27 26 27 27 104.821 103.2764 95.2673 166.9569 110.7304 92.4978 105.1783 95.5966 160.2637 94.8334 97.255 104.3295 96.4168 126.7466 104.8015 82.1781 106.7077 125.1087 108.2576 105.7304 103.6805 95.1315 164.8546 105.2342 96.8049 110.5545 86.1448 123.3802 101.4842 129.7209 105.141 106.7245 94.842 99.2809 104.7836 164.6345 81.357 123.4973 113.3466 128.2523 100.8081 106.6707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 7 9 9 7 9 13 1 13 17 1 7 9 9 7 9 13 1 13 2 4 6 10 11 12 14 21 24 27 2 4 6 10 11 12 14 21 24 25 15 17 19 9 22 15 19 22 25 25 15 17 19 9 22 15 19 22 7 6 1 4 5 1 6 6 2 4 7 6 1 4 5 1 6 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.5663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.6624 167.0346 177.4566 167.7251 176.2262 170.0291 176.7516 173.1326 167.3911 179.8977 180.4635 182.2608 186.553 177.2494 177.7228 175.3218 192.3472 172.6393 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 2 3 3 3 3 3 3 21 21 21 2 21 1 1 1 4 4 4 8 8 8 8 8 11 11 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 10 10 11 11 3 3 5 5 24 24 3 3 5 5 14 14 4 14 15 15 15 6 6 6 18 18 18 12 24 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 23 23 19 19 19 19 19 19 25 25 25 25 25 25 3 3 13 13 13 9 9 9 9 9 9 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 23 25 25 10 16 20 10 16 20 23 26 27 23 26 27 13 13 5 14 24 6 10 12 6 10 12 14 16 14 16 18 27 18 27 18 27 16 20 21 16 20 21 16 20 21 23 24 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 10 20 21 2 23 26 2 23 26 25 25 2 26 -33.4703 -120.5214 97.806 71.9981 -15.053 -156.7256 -14.7707 115.2531 -112.2928 83.0035 -146.9726 -14.5186 84.2911 -20.9543 161.9711 37.3331 -69.5719 159.8015 28.0201 -76.6967 49.4439 -82.3375 172.9457 173.9751 76.9724 68.1843 -28.8184 171.7259 -76.5976 39.5355 151.212 -83.8174 27.8591 170.9909 -52.283 66.4272 -22.9783 113.7478 -127.5421 74.8496 -148.4243 -29.7141 -27.5033 -133.0747 68.9054 -36.6659 168.3825 62.8112 -115.4281 -10.818 107.9912 -147.3987 -31.3591 73.251 78.4371 -17.3149 -152.1787 112.0693 -24.1565 -119.9085 72.5254 -35.0529 -46.8056 -178.1775 54.0591 56.4271 -25.834 -161.672 164.0285 81.7674 -54.0706 -10.0257 90.9125 -71.7561 162.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0268488411 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:.3536,-2.2904,-.9939;1.1217,-2.0814,-.4256;-.4098,-2.2335,-.3932;-2.6461,1.1416,-.4882;-2.5198,-2.0709,1.1206;2.3115,1.3503,.048;-2.1002,2.6636,.3563;-2.1917,3.3388,-.322;.5079,1.647,.1612;.292,1.1467,-.6547;-1.1552,2.416,.3233;.3824,.9923,.8863;-1.8097,-1.5623,.7188;-2.2446,-.8955,.1353;-2.7855,.3084,-.9831;-1.9997,.2581,-1.5542;3.2211,.9902,.0242;3.6258,1.3152,.8341;-.1695,.1272,-2.0586;.2733,.2614,-2.902;.0757,-.7818,-1.7577;.2084,-.2777,2.1084;.9797,-.7935,1.8239;-.5506,-.7464,1.7069;2.4043,-1.5186,.7018;3.1504,-2.0834,.9234;2.7866,-.6546,.427; 0.000000 0.978055 0.000000 0.973042 1.539298 0.000000 4.586088 4.958624 4.049872 0.000000 3.574305 3.956140 2.601965 3.595083 0.000000 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0.5158105 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.56D-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 -1.46812711e+00 1.50716432e-01 5.49480797e-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 0.000213961 -0.001615402 -0.001960387 0.002250932 0.000310117 0.001623167 -0.003144270 0.000528615 0.002337783 -0.000669128 0.001826853 0.001099816 -0.002182198 -0.002008698 0.001631824 -0.003694084 0.001332016 -0.000219246 -0.002449933 -0.001329688 0.002160691 -0.001311001 0.003442767 -0.002363658 0.000028060 0.001676581 -0.000051690 -0.000399874 -0.000489936 -0.001406343 0.004222111 -0.001244745 0.000327782 -0.000008354 -0.000307201 0.000972609 0.003216203 -0.000527002 -0.000634334 -0.001018953 0.000803092 -0.000652832 -0.001951617 -0.000846775 0.000008330 0.003138281 -0.000348703 -0.002112250 0.001395405 -0.001127134 -0.002594627 0.002696801 0.001551531 0.002748295 -0.002360431 0.001565123 0.001068638 0.001098656 0.000581600 -0.002606480 0.000414613 -0.000983760 -0.000112274 -0.000330621 0.001666823 0.001876459 0.003483928 -0.002093390 -0.001398935 -0.002192561 -0.001221944 -0.000822624 -0.003652812 -0.000468163 0.000511125 0.002173462 -0.002076550 0.000855901 0.001033424 0.001403974 -0.000286740 0.004222111 0.001776624 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329229073090 -688.329229539257 -0.000000466167 -688.329229538704 0.000000000553 -688.329229545358 -0.000000006654 -688.329229545449 -0.000000000091 -688.329229545446 0.000000000003 -688.329229545 6 6.859591950288e+02 -2.847513302571e+03 8.631117705336e+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) PT7299S Sat Oct 1 06:58:39 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 -0.720659 0.401337 0.352135 0.396367 0.352070 0.413905 -0.742766 0.317025 -0.818078 0.418622 0.414498 0.398262 -0.772874 0.399593 -0.719576 0.341787 -0.727454 0.315054 -0.767528 0.347117 0.394804 -0.723802 0.344912 0.392883 -0.781231 0.353402 0.420193 -0.00000 -19.12942 -19.12848 -19.12814 -19.12580 -19.12303 -19.11914 -19.11516 -19.11475 -19.11410 -1.02893 -1.02109 -1.01722 -1.01486 -1.00922 -1.00655 -1.00007 -0.99283 -0.99215 -0.54645 -0.54358 -0.53673 -0.53294 -0.52883 -0.52664 -0.52456 -0.52069 -0.51927 -0.44550 -0.43265 -0.40993 -0.40766 -0.40297 -0.39106 -0.39070 -0.38402 -0.36732 -0.33163 -0.32925 -0.32736 -0.32494 -0.32125 -0.31952 -0.31901 -0.31684 -0.31497 0.00577 0.03792 0.04680 0.05393 0.07124 0.08338 0.09445 0.10517 0.10642 0.11760 0.12160 0.13613 0.13824 0.14693 0.15479 0.15755 0.16320 0.16999 0.17478 0.17698 0.18599 0.19291 0.20087 0.20499 0.20941 0.21428 0.22277 0.23109 0.23654 0.24533 0.25220 0.25598 0.25834 0.26453 0.26701 0.27139 0.27473 0.28034 0.28337 0.28606 0.29256 0.29902 0.31001 0.31746 0.35401 0.36053 0.36671 0.39297 0.42206 0.43591 0.45813 0.47663 0.50471 0.51278 0.51373 0.51888 0.53217 0.53650 0.54292 0.55894 0.57003 0.57206 0.58442 0.58870 0.60985 0.61976 0.63084 0.64657 0.66070 0.66658 0.69070 0.69424 0.91210 0.92299 0.95572 0.95983 0.96795 0.98704 0.99551 1.00911 1.01144 1.02381 1.03842 1.04285 1.05063 1.05615 1.06240 1.06748 1.07416 1.07565 1.08311 1.08470 1.09144 1.09810 1.10696 1.11869 1.13328 1.15043 1.20871 1.23699 1.24993 1.25399 1.27384 1.28803 1.29290 1.29936 1.31195 1.31386 1.32301 1.33674 1.36088 1.36740 1.38159 1.38477 1.40934 1.41664 1.44140 1.45644 1.46424 1.48465 1.49529 1.50614 1.52998 1.55128 1.55841 1.56995 1.58900 1.59971 1.60738 1.62103 1.63509 1.66829 1.67956 1.69791 1.71621 1.72665 1.74536 1.75202 1.76553 1.77346 1.79181 1.80710 1.82192 1.84924 2.02796 2.03143 2.04738 2.05835 2.07113 2.14620 2.18829 2.22636 2.28810 2.29425 2.34388 2.36029 2.36572 2.37936 2.40492 2.43702 2.45175 2.51341 2.52320 2.53247 2.55719 2.57911 2.59396 2.67550 2.69337 2.70974 2.71807 2.72701 2.73822 2.74691 2.76387 2.77624 2.81376 2.83260 2.85379 2.87947 3.06659 3.07581 3.07794 3.08882 3.09485 3.10577 3.11462 3.12269 3.12643 3.14396 3.14982 3.15548 3.17110 3.17443 3.17999 3.18947 3.21068 3.21528 3.29222 3.31226 3.31486 3.32431 3.32700 3.33650 3.35472 3.37518 3.39125 3.69140 3.70270 3.70675 3.72649 3.73045 3.73897 3.75203 3.75457 3.79392 3.91131 3.91431 3.92186 3.92721 3.92930 3.94236 3.94275 3.95426 3.95883 4.99304 5.00600 5.00985 5.01917 5.02729 5.03314 5.04252 5.06712 5.23358 5.34255 5.38914 5.40530 5.42425 5.43975 5.45990 5.46319 5.50765 5.51352 5.65283 5.65837 5.66360 5.67618 5.67833 5.68495 5.71028 5.76865 5.79371 49.86351 49.87809 49.90707 49.91491 49.92351 49.93411 49.94727 49.95014 49.99142 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 -0.737312 0.397215 0.366349 0.387564 0.359766 0.406596 -0.746252 0.321727 -0.792977 0.402995 0.409147 0.397600 -0.770340 0.396968 -0.731208 0.357913 -0.733154 0.321379 -0.759567 0.354240 0.388517 -0.740430 0.360984 0.383905 -0.769050 0.357192 0.410234 0.00000 -1.45857373e+00 3.89151435e-01 5.56368263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7073 0.9891 1.4141 4.0893 -54.7108 -55.9448 -65.9483 -1.1154 7.3669 9.9040 4.1572 2.9232 -7.0804 -1.1154 7.3669 9.9040 -103.9718 19.5974 53.5849 19.4564 15.7253 -29.3564 4.2642 -6.6556 -27.0033 25.1368 -1262.9914 -794.6144 -487.6245 79.2704 85.1270 -57.0320 75.0130 3.4814 32.7933 -258.6191 -371.4320 -250.3619 36.0726 38.0903 -19.9786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3292295 4.43E-9 1.99E-5 2.4151643,1.6093535,-4.0245179,1.7387128,4.1183137,-8.5793985 C01 [X(H18O9)] 1.5738735 -0.0759589 -0.3249219 -0.000011408 0.000026032 -0.000027896 -0.000000126 -0.000008104 0.000000062 0.000020232 0.000023036 0.000022501 0.000010256 0.000003662 0.000009100 0.000014054 0.000003813 -0.000025711 0.000044907 -0.000019219 0.000000910 0.000006347 0.000000816 0.000002299 0.000003848 -0.000028097 0.000007960 -0.000087509 0.000000418 0.000011115 0.000050160 0.000009895 0.000040939 0.000011974 0.000003334 0.000013520 0.000014431 -0.000002006 0.000001992 -0.000011236 0.000003852 -0.000025517 0.000007753 -0.000013406 0.000016072 0.000021137 0.000026229 -0.000006586 -0.000018402 -0.000012551 -0.000028437 -0.000006043 -0.000001303 0.000041933 -0.000018497 -0.000001956 -0.000006184 -0.000001403 0.000014012 -0.000033946 0.000007361 0.000001751 0.000017938 0.000001542 0.000005038 0.000010587 -0.000012719 0.000003746 -0.000025544 0.000002405 -0.000019061 -0.000006362 -0.000007709 -0.000022523 0.000007686 -0.000010748 0.000000993 -0.000031523 -0.000021623 0.000012841 0.000017688 -0.000008986 -0.000011243 -0.000004595 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:.3646,-2.2971,-.8974;1.1237,-2.0766,-.3204;-.4212,-2.2073,-.3222;-2.6324,1.1969,-.5008;-2.5969,-2.1772,1.0111;2.297,1.368,.0311;-2.0647,2.6956,.4263;-2.1701,3.4901,-.1114;.4909,1.6144,.1351;.2811,1.1368,-.6963;-1.1187,2.4467,.3348;.3559,.942,.8435;-1.8824,-1.63,.6638;-2.3042,-.9332,.1054;-2.7436,.3651,-1.0065;-1.9245,.3062,-1.5378;3.2125,1.0181,-.0412;3.7199,1.4953,.627;-.182,.0893,-2.1083;.195,.1906,-2.9905;.0857,-.8053,-1.7857;.1822,-.37,2.0576;.9669,-.8667,1.7551;-.5797,-.8455,1.6684;2.4433,-1.4898,.8;3.1641,-2.0495,1.1127;2.8497,-.6399,.5129; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF18 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:.3646,-2.2971,-.8974;1.1237,-2.0766,-.3204;-.4212,-2.2073,-.3222;-2.6324,1.1969,-.5008;-2.5969,-2.1772,1.0111;2.297,1.368,.0311;-2.0647,2.6956,.4263;-2.1701,3.4901,-.1114;.4909,1.6144,.1351;.2811,1.1368,-.6963;-1.1186,2.4467,.3348;.3559,.942,.8435;-1.8824,-1.63,.6638;-2.3042,-.9332,.1054;-2.7436,.3651,-1.0065;-1.9245,.3062,-1.5378;3.2125,1.0181,-.0412;3.7199,1.4953,.627;-.182,.0893,-2.1083;.195,.1906,-2.9905;.0857,-.8053,-1.7857;.1822,-.37,2.0576;.9669,-.8667,1.7551;-.5797,-.8455,1.6684;2.4433,-1.4898,.8;3.1641,-2.0495,1.1127;2.8497,-.6399,.5129; Optimization 9Agua-solo CONF18 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/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 16 17 17 19 19 22 22 23 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 19 18 27 20 21 23 24 25 26 27 0.9787 0.978 1.7586 1.8278 1.8549 1.8515 0.9798 0.9647 1.8258 0.9828 0.9651 0.9825 0.9815 1.823 0.986 1.8181 1.796 0.9875 1.8225 1.765 0.9781 1.8463 0.9652 1.7854 0.9647 0.988 0.9767 0.9788 1.8656 0.9647 0.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 4 4 8 6 6 6 10 10 11 3 3 3 5 5 14 4 4 14 15 6 6 18 10 10 10 16 16 20 12 12 23 22 2 2 2 23 23 26 1 1 1 3 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 25 25 25 3 21 21 13 8 11 11 10 11 12 11 12 12 5 14 24 14 24 24 14 16 16 19 18 27 27 16 20 21 20 21 21 23 24 24 25 23 26 27 26 27 27 104.821 103.2764 95.2673 166.9569 110.7304 92.4978 105.1783 95.5966 160.2637 94.8334 97.255 104.3295 96.4168 126.7466 104.8015 82.1781 106.7077 125.1087 108.2576 105.7304 103.6805 95.1315 164.8546 105.2342 96.8049 110.5545 86.1448 123.3802 101.4842 129.7209 105.141 106.7245 94.842 99.2809 104.7836 164.6345 81.357 123.4973 113.3466 128.2523 100.8081 106.6707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 7 9 9 7 9 13 1 13 17 1 7 9 9 7 9 13 1 13 17 2 4 6 10 11 12 14 21 24 27 2 4 6 10 11 12 14 21 24 27 25 15 17 19 9 22 15 19 22 25 25 15 17 19 9 22 15 19 22 25 7 6 1 4 5 1 6 6 2 4 7 6 1 4 5 1 6 6 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.5663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.6624 167.0346 177.4566 167.7251 176.2262 170.0291 176.7516 173.1326 167.3911 179.8977 180.4635 182.2608 186.553 177.2494 177.7228 175.3218 192.3472 172.6393 180.9884 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 2 3 3 3 3 3 3 21 21 21 2 21 1 1 1 4 4 4 8 8 8 8 8 11 11 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 10 10 11 11 3 3 5 5 24 24 3 3 5 5 14 14 4 14 15 15 15 6 6 6 18 18 18 12 24 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 3 3 13 13 13 9 9 9 9 9 9 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 23 25 25 25 10 16 20 10 16 20 23 26 27 23 26 27 13 13 5 14 24 6 10 12 6 10 12 14 16 14 16 18 27 18 27 18 27 16 20 21 16 20 21 16 20 21 23 24 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 10 20 21 2 23 26 2 23 26 25 25 2 26 27 -33.4703 -120.5214 97.806 71.9981 -15.053 -156.7256 -14.7707 115.2531 -112.2928 83.0035 -146.9726 -14.5186 84.2911 -20.9543 161.9711 37.3331 -69.5719 159.8015 28.0201 -76.6967 49.4439 -82.3375 172.9457 173.9751 76.9724 68.1843 -28.8184 171.7259 -76.5976 39.5355 151.212 -83.8174 27.8591 170.9909 -52.283 66.4272 -22.9783 113.7478 -127.5421 74.8496 -148.4243 -29.7141 -27.5033 -133.0747 68.9054 -36.6659 168.3825 62.8112 -115.4281 -10.818 107.9912 -147.3987 -31.3591 73.251 78.4371 -17.3149 -152.1787 112.0693 -24.1565 -119.9085 72.5254 -35.0529 -46.8056 -178.1775 54.0591 56.4271 -25.834 -161.672 164.0285 81.7674 -54.0706 -10.0257 90.9125 -71.7561 162.014 40.5198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00026 0.00030 0.00039 0.00054 0.00088 0.00094 0.00104 0.00132 0.00200 0.00261 0.00303 0.00347 0.00380 0.00385 0.00410 0.00453 0.00573 0.00589 0.00686 0.00689 0.00752 0.00807 0.00841 0.00864 0.00922 0.00936 0.00990 0.01037 0.01069 0.01078 0.01115 0.01177 0.01216 0.01251 0.01307 0.01313 0.01363 0.01449 0.01503 0.01528 0.01567 0.01600 0.01625 0.01685 0.01865 0.01890 0.01972 0.03211 0.03573 0.03937 0.04071 0.04411 0.05024 0.05092 0.05418 0.06175 0.34628 0.35152 0.37026 0.40261 0.41469 0.42943 0.43109 0.43978 0.44532 0.45214 0.45850 0.46241 0.47595 0.52630 0.52680 0.52801 0.52813 0.52871 Angle between quadratic step and forces= 71.59 degrees. 1 2 3 0.00216025 0.00001610 0.00000000 0.00002301 0.00000937 0.00000937 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1.84953 1.84806 3.32319 3.45402 3.50520 3.49874 1.85147 1.82297 3.45028 1.85713 1.82370 1.85670 1.85471 3.44489 1.86336 3.43565 3.39402 1.86618 3.44405 3.33528 1.84825 3.48908 1.82404 3.37386 1.82307 1.86697 1.84565 1.84972 3.52541 1.82295 1.86113 1.82947 1.80251 1.66273 2.91395 1.93261 1.61439 1.83571 1.66848 2.79713 1.65515 1.69742 1.82089 1.68279 2.21215 1.82913 1.43428 1.86240 2.18356 1.88945 1.84534 1.80957 1.66036 2.87726 1.83668 1.68956 1.92954 1.50351 2.15339 1.77123 2.26406 1.83506 1.86269 1.65531 1.73278 1.82882 2.87341 1.41995 2.15543 1.97827 2.23843 1.75943 1.86176 3.02930 2.94371 2.91530 3.09720 2.92736 3.07573 2.96757 3.08490 3.02173 2.92153 3.13981 3.14968 3.18105 3.25596 3.09359 3.10185 3.05994 3.35709 3.01312 3.15884 -0.58417 -2.10349 1.70704 1.25660 -0.26272 -2.73538 -0.25780 2.01155 -1.95988 1.44868 -2.56516 -0.25340 1.47116 -0.36572 2.82693 0.65159 -1.21426 2.78906 0.48904 -1.33861 0.86296 -1.43706 3.01847 3.03644 1.34342 1.19004 -0.50298 2.99718 -1.33688 0.69003 2.63915 -1.46289 0.48623 2.98435 -0.91251 1.15937 -0.40105 1.98527 -2.22603 1.30637 -2.59049 -0.51861 -0.48002 -2.32259 1.20263 -0.63994 2.93883 1.09626 -2.01460 -0.18881 1.88480 -2.57259 -0.54732 1.27847 1.36899 -0.30220 -2.65602 1.95598 -0.42161 -2.09280 1.26581 -0.61179 -0.81691 -3.10978 0.94351 0.98484 -0.45089 -2.82171 2.86284 1.42711 -0.94371 -0.17498 1.58672 -1.25238 2.82768 0.70720 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 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 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00012 -0.00130 -0.00039 -0.00242 -0.00169 0.00011 -0.00004 0.00280 -0.00022 -0.00003 0.00015 -0.00011 -0.00304 0.00004 0.00149 -0.00112 -0.00003 0.00022 -0.00012 -0.00008 0.00145 -0.00004 -0.00087 -0.00003 0.00009 0.00026 -0.00008 -0.00319 -0.00003 0.00001 -0.00018 0.00086 0.00040 0.00147 -0.00410 -0.00001 -0.00009 -0.00212 0.00064 -0.00079 0.00098 0.00004 0.00119 -0.00235 -0.00101 -0.00045 0.00007 0.00252 0.00101 -0.00132 0.00010 0.00110 -0.00213 -0.00011 0.00010 0.00205 0.00137 -0.00018 -0.00127 0.00160 -0.00193 -0.00026 -0.00102 0.00110 0.00002 0.00227 0.00033 0.00934 0.00191 -0.01251 -0.00096 -0.00007 -0.00322 0.00186 -0.00054 -0.00190 0.00050 0.00006 0.00014 0.00082 -0.00137 0.00019 0.00018 0.00050 0.00054 -0.00070 -0.00041 0.00038 -0.00001 -0.00110 -0.00137 -0.00106 -0.00235 -0.00353 -0.00354 -0.00227 -0.00345 -0.00346 0.00016 -0.01253 0.00157 0.00013 -0.01257 0.00153 0.01014 0.00915 -0.01102 -0.00806 -0.00906 -0.00356 0.00075 0.00049 0.00086 0.00517 0.00492 -0.00099 -0.00231 -0.00074 -0.00206 -0.00196 0.00011 0.00079 0.00286 -0.00208 -0.00002 -0.00010 0.00283 0.00171 -0.00036 0.00258 0.00146 0.00084 0.00377 0.00265 -0.00124 -0.00120 -0.00355 -0.00350 -0.00231 -0.00227 0.00130 0.00162 0.00520 0.00551 0.00073 0.00104 0.00024 0.00133 -0.00241 -0.00132 0.00161 0.00270 -0.00769 -0.00664 0.00772 0.00552 0.00680 0.00027 -0.00001 0.01612 0.00068 0.00040 0.01653 0.00315 0.00401 -0.00414 -0.01200 -0.00206 -0.00014 0.00012 -0.00130 -0.00039 -0.00242 -0.00169 0.00011 -0.00004 0.00280 -0.00023 -0.00003 0.00015 -0.00011 -0.00304 0.00004 0.00149 -0.00112 -0.00003 0.00022 -0.00012 -0.00008 0.00145 -0.00004 -0.00087 -0.00003 0.00009 0.00026 -0.00008 -0.00319 -0.00003 0.00001 -0.00018 0.00086 0.00040 0.00147 -0.00410 -0.00002 -0.00009 -0.00212 0.00064 -0.00079 0.00099 0.00004 0.00119 -0.00235 -0.00102 -0.00045 0.00007 0.00252 0.00101 -0.00133 0.00011 0.00109 -0.00213 -0.00012 0.00011 0.00205 0.00137 -0.00019 -0.00126 0.00160 -0.00193 -0.00026 -0.00102 0.00110 0.00002 0.00227 0.00033 0.00933 0.00190 -0.01249 -0.00097 -0.00016 -0.00321 0.00187 -0.00055 -0.00189 0.00051 0.00006 0.00015 0.00082 -0.00137 0.00021 0.00018 0.00050 0.00054 -0.00069 -0.00041 0.00038 -0.00001 -0.00109 -0.00137 -0.00105 -0.00235 -0.00353 -0.00354 -0.00227 -0.00345 -0.00346 0.00017 -0.01257 0.00158 0.00013 -0.01260 0.00155 0.01014 0.00915 -0.01102 -0.00806 -0.00907 -0.00357 0.00075 0.00049 0.00086 0.00517 0.00492 -0.00099 -0.00231 -0.00074 -0.00206 -0.00196 0.00011 0.00079 0.00286 -0.00208 -0.00001 -0.00010 0.00283 0.00171 -0.00036 0.00258 0.00146 0.00084 0.00377 0.00265 -0.00124 -0.00120 -0.00355 -0.00351 -0.00231 -0.00227 0.00130 0.00162 0.00519 0.00552 0.00073 0.00105 0.00024 0.00133 -0.00242 -0.00133 0.00162 0.00271 -0.00769 -0.00663 0.00772 0.00552 0.00680 0.00027 -0.00000 0.01610 0.00068 0.00041 0.01652 0.00315 0.00401 -0.00414 -0.01197 -0.00208 1.84939 1.84818 3.32189 3.45364 3.50278 3.49705 1.85158 1.82293 3.45308 1.85690 1.82367 1.85685 1.85459 3.44185 1.86341 3.43714 3.39290 1.86615 3.44428 3.33515 1.84817 3.49054 1.82400 3.37299 1.82305 1.86706 1.84590 1.84965 3.52221 1.82292 1.86114 1.82929 1.80337 1.66312 2.91542 1.92851 1.61437 1.83562 1.66635 2.79777 1.65436 1.69841 1.82093 1.68398 2.20980 1.82812 1.43383 1.86247 2.18608 1.89046 1.84402 1.80968 1.66145 2.87512 1.83657 1.68967 1.93159 1.50488 2.15320 1.76997 2.26566 1.83312 1.86243 1.65429 1.73388 1.82883 2.87569 1.42028 2.16477 1.98017 2.22593 1.75846 1.86160 3.02609 2.94558 2.91475 3.09531 2.92786 3.07578 2.96771 3.08572 3.02036 2.92174 3.13999 3.15018 3.18159 3.25527 3.09317 3.10223 3.05993 3.35600 3.01175 3.15779 -0.58652 -2.10703 1.70350 1.25433 -0.26618 -2.73884 -0.25763 1.99898 -1.95830 1.44882 -2.57776 -0.25185 1.48130 -0.35657 2.81591 0.64353 -1.22332 2.78550 0.48979 -1.33812 0.86382 -1.43189 3.02339 3.03545 1.34111 1.18930 -0.50504 2.99523 -1.33677 0.69082 2.64201 -1.46497 0.48622 2.98425 -0.90968 1.16108 -0.40141 1.98785 -2.22457 1.30721 -2.58672 -0.51596 -0.48126 -2.32379 1.19908 -0.64345 2.93652 1.09399 -2.01330 -0.18719 1.89000 -2.56708 -0.54659 1.27952 1.36922 -0.30088 -2.65844 1.95465 -0.41999 -2.09009 1.25812 -0.61842 -0.80919 -3.10427 0.95031 0.98511 -0.45089 -2.80560 2.86352 1.42752 -0.92719 -0.17183 1.59073 -1.25652 2.81571 0.70513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.017475 0.002162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.164014e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1299999659 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) -0.0266092617 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978729 0.000000 0.977954 1.550478 0.000000 4.620294 4.985654 4.063224 0.000000 3.525211 3.952979 2.551900 3.697560 0.000000 4.246108 3.655862 4.505143 4.960925 6.121988 0.000000 5.707980 5.787739 5.224953 1.851454 4.936584 4.576370 0.000000 6.366675 6.471594 5.963538 2.371531 5.793159 4.947598 0.965062 0.000000 4.047511 3.772518 3.955624 3.214550 4.967747 1.825809 2.790119 3.264916 0.000000 3.440879 3.343316 3.437556 2.920647 4.709710 2.155547 3.031966 3.447966 0.981469 0.000000 5.120811 5.091016 4.751690 2.133493 4.901413 3.594782 0.982524 1.547004 1.822958 2.176775 0.000000 3.677346 3.325111 3.446898 3.286609 4.298432 2.146918 3.018029 3.712839 0.986049 1.553905 2.167315 0.000000 2.816258 3.194512 1.854874 3.148033 0.964672 5.182207 4.335963 5.186427 4.054425 3.766450 4.160706 3.414288 0.000000 3.160395 3.638585 2.313379 2.238887 1.566392 5.145087 3.650873 4.430670 3.782057 3.407607 3.589223 3.337270 0.987541 0.000000 4.093892 4.624805 3.532565 0.979758 3.248992 5.243045 2.818663 3.300852 3.650415 3.136941 2.961869 3.655388 2.740813 1.764953 0.000000 3.525247 4.056087 3.171029 1.539410 3.621690 4.627120 3.096235 3.497491 3.216246 2.502593 2.956049 3.357868 2.932199 2.092950 0.978053 0.000000 4.453596 3.744077 4.866848 5.865634 6.713132 0.982751 5.557110 5.923534 2.791754 3.006055 4.576147 2.991426 5.785081 5.853457 6.069006 5.397762 0.000000 5.288169 4.516229 5.635552 6.458515 7.316873 1.547901 5.911242 6.262326 3.268462 3.702036 4.939849 3.416078 6.415174 6.516103 6.761811 6.161188 0.965238 0.000000 2.731354 3.097251 2.919274 3.132910 4.549742 3.515295 4.094063 4.416516 2.794863 1.818070 3.521851 3.119209 3.678620 3.232638 2.802101 1.846344 4.081423 4.968237 0.000000 3.255586 3.623886 3.640045 3.899417 5.423552 3.864553 4.801653 4.976956 3.447316 2.483163 4.227720 3.910268 4.580894 4.134475 3.549952 2.572210 4.299824 5.216666 0.964730 0.000000 1.758559 2.200219 2.089183 3.612153 4.111102 3.593519 4.666188 5.132482 3.115819 2.235321 4.064799 3.168374 3.248678 3.050312 3.159414 2.310398 4.018026 4.931625 0.987956 1.566944 0.000000 3.532596 3.074715 3.066502 4.113738 3.476269 3.405818 4.136217 5.013844 2.780244 3.140826 3.548904 1.796036 2.791567 3.211033 4.299952 4.221731 3.938829 4.247498 4.206986 5.079216 3.869104 0.000000 3.073260 2.407552 2.835407 4.722536 3.869307 3.120086 4.862767 5.683850 3.001204 3.239455 4.164814 2.115600 3.145165 3.664169 4.786590 4.536465 3.438266 3.798753 4.142464 4.922894 3.649339 0.976674 0.000000 3.095469 2.893498 2.417017 3.618046 2.504886 3.981860 4.035804 4.949181 3.090066 3.203505 3.592758 2.179657 1.822515 2.329060 3.647311 3.662598 4.558072 5.005010 3.910922 4.835178 3.517801 0.978832 1.549157 0.000000 2.802502 1.827791 3.159051 5.888376 5.091209 2.963043 6.162775 6.849370 3.727015 3.716654 5.329215 3.205160 4.330097 4.830211 5.797221 5.269630 2.754794 3.251256 4.224225 4.716639 3.565465 2.819231 1.865564 3.210540 0.000000 3.455326 2.493512 3.865018 6.836772 5.763262 3.687941 7.094200 7.787122 4.639658 4.662310 6.258053 4.111887 5.083733 5.671226 6.724716 6.202317 3.277803 3.620845 5.113309 5.538073 4.407415 3.550338 2.576685 3.971649 0.964661 0.000000 3.303231 2.395315 3.721988 5.869791 5.681257 2.137557 5.940075 6.530318 3.284638 3.349143 5.030584 2.971661 4.836904 5.178288 5.882449 5.281465 1.785372 2.308537 4.073533 4.473387 3.598676 3.094239 2.267016 3.624617 0.984865 1.563848 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:-.91,-2.1107,.9639;-1.642,-1.6516,.5043;-.2259,-2.2408,.2773;2.9132,.3324,.0915;1.6397,-2.8184,-1.3654;-1.7557,1.9967,.2978;2.6978,1.9647,-.7552;3.1154,2.6709,-.2471;.0053,1.6922,-.0762;.1788,1.1442,.7192;1.7445,2.0087,-.5215;-.1736,1.0362,-.7903;1.1825,-2.0945,-.9209;1.8716,-1.5773,-.4383;2.8395,-.5119,.5831;2.1271,-.3409,1.231;-2.7135,1.9359,.509;-3.1439,2.5672,-.0808;.5025,-.0441,2.0567;.3058,.1341,2.9842;-.0672,-.8046,1.7862;-.583,-.2229,-2.0039;-1.4287,-.4711,-1.5832;.0472,-.9191,-1.7278;-2.8697,-.6554,-.4128;-3.7634,-.9609,-.6093;-2.9538,.2665,-.0767; 0.8837353 0.6173098 0.5158105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.56D-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 -688.329229545458 -688.329229545 1 6.859591905259e+02 -2.847513285753e+03 8.631117582187e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.97D+01 1.36D+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= 1.17D+00 1.42D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.32D-02 1.18D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.68D-05 8.88D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 8.28D-08 2.26D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 1.02D-10 8.66D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 7.16D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 454 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.474 0.729 99.664 0.158 1.930 95.829 96.356 0.477 92.137 -0.201 2.085 89.007 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3635.900S Sat Oct 1 07:06:31 2022 -19.12942 -19.12848 -19.12814 -19.12580 -19.12303 -19.11914 -19.11516 -19.11475 -19.11410 -1.02893 -1.02109 -1.01722 -1.01486 -1.00922 -1.00655 -1.00007 -0.99283 -0.99215 -0.54645 -0.54358 -0.53673 -0.53294 -0.52883 -0.52664 -0.52456 -0.52069 -0.51927 -0.44550 -0.43265 -0.40993 -0.40766 -0.40297 -0.39106 -0.39070 -0.38402 -0.36732 -0.33163 -0.32925 -0.32736 -0.32494 -0.32125 -0.31952 -0.31901 -0.31684 -0.31497 0.00577 0.03792 0.04680 0.05393 0.07124 0.08338 0.09445 0.10517 0.10642 0.11760 0.12160 0.13613 0.13824 0.14693 0.15479 0.15755 0.16320 0.16999 0.17478 0.17698 0.18599 0.19291 0.20087 0.20499 0.20941 0.21428 0.22277 0.23109 0.23654 0.24533 0.25220 0.25598 0.25834 0.26453 0.26701 0.27139 0.27473 0.28034 0.28337 0.28606 0.29256 0.29902 0.31001 0.31746 0.35401 0.36053 0.36671 0.39297 0.42206 0.43591 0.45813 0.47663 0.50471 0.51278 0.51373 0.51888 0.53217 0.53650 0.54292 0.55894 0.57003 0.57206 0.58442 0.58870 0.60985 0.61976 0.63084 0.64657 0.66070 0.66658 0.69070 0.69424 0.91210 0.92299 0.95572 0.95983 0.96795 0.98704 0.99551 1.00911 1.01144 1.02381 1.03842 1.04285 1.05063 1.05615 1.06240 1.06748 1.07416 1.07565 1.08311 1.08470 1.09144 1.09810 1.10696 1.11869 1.13328 1.15043 1.20871 1.23699 1.24993 1.25399 1.27384 1.28803 1.29290 1.29936 1.31195 1.31386 1.32301 1.33674 1.36088 1.36740 1.38159 1.38477 1.40934 1.41664 1.44140 1.45644 1.46424 1.48465 1.49529 1.50614 1.52998 1.55128 1.55841 1.56995 1.58900 1.59971 1.60738 1.62103 1.63509 1.66829 1.67956 1.69791 1.71621 1.72665 1.74536 1.75202 1.76553 1.77346 1.79181 1.80710 1.82192 1.84924 2.02796 2.03143 2.04738 2.05835 2.07113 2.14620 2.18829 2.22636 2.28810 2.29425 2.34388 2.36029 2.36572 2.37936 2.40492 2.43702 2.45175 2.51341 2.52320 2.53247 2.55719 2.57911 2.59396 2.67550 2.69337 2.70974 2.71807 2.72701 2.73822 2.74691 2.76387 2.77624 2.81376 2.83260 2.85379 2.87947 3.06659 3.07581 3.07794 3.08882 3.09485 3.10577 3.11462 3.12269 3.12643 3.14396 3.14982 3.15548 3.17110 3.17443 3.17999 3.18947 3.21068 3.21528 3.29222 3.31226 3.31486 3.32431 3.32700 3.33650 3.35472 3.37518 3.39125 3.69140 3.70270 3.70675 3.72649 3.73045 3.73897 3.75203 3.75457 3.79392 3.91131 3.91431 3.92186 3.92721 3.92930 3.94236 3.94275 3.95426 3.95883 4.99304 5.00600 5.00985 5.01917 5.02729 5.03314 5.04252 5.06712 5.23358 5.34255 5.38914 5.40530 5.42425 5.43975 5.45990 5.46319 5.50765 5.51352 5.65283 5.65837 5.66360 5.67618 5.67833 5.68495 5.71028 5.76865 5.79371 49.86351 49.87809 49.90707 49.91491 49.92351 49.93411 49.94727 49.95014 49.99142 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 -0.737312 0.397215 0.366349 0.387564 0.359766 0.406596 -0.746252 0.321727 -0.792977 0.402995 0.409147 0.397600 -0.770340 0.396968 -0.731208 0.357913 -0.733154 0.321379 -0.759567 0.354239 0.388517 -0.740429 0.360984 0.383905 -0.769050 0.357192 0.410234 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 0.026252 -0.015378 0.007618 -0.013606 0.014270 -0.005179 -0.016811 0.004459 -0.001625 0.00000 -1.45857368e+00 3.89151600e-01 5.56368028e-01 1.03474247e+02 7.29395908e-01 9.96642850e+01 1.58042191e-01 1.93026617e+00 9.58288418e+01 -11.6661 -1.9474 -0.0005 0.0009 0.0014 11.0445 45.8372 49.7174 55.1778 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 45.6462 49.6594 55.1080 59.0754 67.2981 76.3400 88.2359 96.2890 143.7110 149.8491 168.8975 177.5120 184.9259 192.0786 204.6283 209.5829 209.9471 222.1920 230.9059 234.6852 236.0876 239.1290 248.7189 250.3504 266.6658 270.0518 400.2312 407.2894 421.7909 466.2729 471.1238 488.7195 507.1201 542.7948 576.3392 618.2148 632.0320 666.5964 690.6086 713.6815 725.5070 735.3262 739.5732 755.6251 802.9701 834.2199 855.2720 924.0898 1595.7753 1604.6759 1606.5161 1619.1831 1624.3752 1624.4998 1648.3563 1656.0239 1664.5713 3313.5011 3328.5240 3353.1667 3381.5674 3428.2963 3450.9279 3498.6058 3512.3646 3518.6189 3527.4053 3554.0787 3558.7036 3585.1084 3828.2743 3829.8955 3834.6839 3835.1086 3837.2953 5.5452 6.8787 6.3455 5.8113 6.3458 6.3787 6.4137 6.7548 1.4813 4.9179 2.3904 3.6924 4.0421 4.5684 3.2157 5.3228 5.6734 5.5485 2.1146 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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:.3646,-2.2971,-.8974;1.1237,-2.0766,-.3204;-.4212,-2.2073,-.3222;-2.6324,1.1969,-.5008;-2.5969,-2.1772,1.0111;2.297,1.368,.0311;-2.0647,2.6956,.4263;-2.1701,3.4901,-.1114;.4909,1.6144,.1351;.2811,1.1368,-.6963;-1.1187,2.4467,.3348;.3559,.942,.8435;-1.8824,-1.63,.6638;-2.3042,-.9332,.1054;-2.7436,.3651,-1.0065;-1.9245,.3062,-1.5378;3.2125,1.0181,-.0412;3.7199,1.4953,.627;-.182,.0893,-2.1083;.195,.1906,-2.9905;.0857,-.8053,-1.7857;.1822,-.37,2.0576;.9669,-.8667,1.7551;-.5797,-.8455,1.6684;2.4433,-1.4898,.8;3.1641,-2.0495,1.1127;2.8497,-.6399,.5129; 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:.3646,-2.2971,-.8974;1.1237,-2.0766,-.3204;-.4212,-2.2073,-.3222;-2.6324,1.1969,-.5008;-2.5969,-2.1772,1.0111;2.297,1.368,.0311;-2.0647,2.6956,.4263;-2.1701,3.4901,-.1114;.4909,1.6144,.1351;.2811,1.1368,-.6963;-1.1186,2.4467,.3348;.3559,.942,.8435;-1.8824,-1.63,.6638;-2.3042,-.9332,.1054;-2.7436,.3651,-1.0065;-1.9245,.3062,-1.5378;3.2125,1.0181,-.0412;3.7199,1.4953,.627;-.182,.0893,-2.1083;.195,.1906,-2.9905;.0857,-.8053,-1.7857;.1822,-.37,2.0576;.9669,-.8667,1.7551;-.5797,-.8455,1.6684;2.4433,-1.4898,.8;3.1641,-2.0495,1.1127;2.8497,-.6399,.5129; 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 CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1299999659 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) -0.0266092617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978729 0.000000 0.977954 1.550478 0.000000 4.620294 4.985654 4.063224 0.000000 3.525211 3.952979 2.551900 3.697560 0.000000 4.246108 3.655862 4.505143 4.960925 6.121988 0.000000 5.707980 5.787739 5.224953 1.851454 4.936584 4.576370 0.000000 6.366675 6.471594 5.963538 2.371531 5.793159 4.947598 0.965062 0.000000 4.047511 3.772518 3.955624 3.214550 4.967747 1.825809 2.790119 3.264916 0.000000 3.440879 3.343316 3.437556 2.920647 4.709710 2.155547 3.031966 3.447966 0.981469 0.000000 5.120811 5.091016 4.751690 2.133493 4.901413 3.594782 0.982524 1.547004 1.822958 2.176775 0.000000 3.677346 3.325111 3.446898 3.286609 4.298432 2.146918 3.018029 3.712839 0.986049 1.553905 2.167315 0.000000 2.816258 3.194512 1.854874 3.148033 0.964672 5.182207 4.335963 5.186427 4.054425 3.766450 4.160706 3.414288 0.000000 3.160395 3.638585 2.313379 2.238887 1.566392 5.145087 3.650873 4.430670 3.782057 3.407607 3.589223 3.337270 0.987541 0.000000 4.093892 4.624805 3.532565 0.979758 3.248992 5.243045 2.818663 3.300852 3.650415 3.136941 2.961869 3.655388 2.740813 1.764953 0.000000 3.525247 4.056087 3.171029 1.539410 3.621690 4.627120 3.096235 3.497491 3.216246 2.502593 2.956049 3.357868 2.932199 2.092950 0.978053 0.000000 4.453596 3.744077 4.866848 5.865634 6.713132 0.982751 5.557110 5.923534 2.791754 3.006055 4.576147 2.991426 5.785081 5.853457 6.069006 5.397762 0.000000 5.288169 4.516229 5.635552 6.458515 7.316873 1.547901 5.911242 6.262326 3.268462 3.702036 4.939849 3.416078 6.415174 6.516103 6.761811 6.161188 0.965238 0.000000 2.731354 3.097251 2.919274 3.132910 4.549742 3.515295 4.094063 4.416516 2.794863 1.818070 3.521851 3.119209 3.678620 3.232638 2.802101 1.846344 4.081423 4.968237 0.000000 3.255586 3.623886 3.640045 3.899417 5.423552 3.864553 4.801653 4.976956 3.447316 2.483163 4.227720 3.910268 4.580894 4.134475 3.549952 2.572210 4.299824 5.216666 0.964730 0.000000 1.758559 2.200219 2.089183 3.612153 4.111102 3.593519 4.666188 5.132482 3.115819 2.235321 4.064799 3.168374 3.248678 3.050312 3.159414 2.310398 4.018026 4.931625 0.987956 1.566944 0.000000 3.532596 3.074715 3.066502 4.113738 3.476269 3.405818 4.136217 5.013844 2.780244 3.140826 3.548904 1.796036 2.791567 3.211033 4.299952 4.221731 3.938829 4.247498 4.206986 5.079216 3.869104 0.000000 3.073260 2.407552 2.835407 4.722536 3.869307 3.120086 4.862767 5.683850 3.001204 3.239455 4.164814 2.115600 3.145165 3.664169 4.786590 4.536465 3.438266 3.798753 4.142464 4.922894 3.649339 0.976674 0.000000 3.095469 2.893498 2.417017 3.618046 2.504886 3.981860 4.035804 4.949181 3.090066 3.203505 3.592758 2.179657 1.822515 2.329060 3.647311 3.662598 4.558072 5.005010 3.910922 4.835178 3.517801 0.978832 1.549157 0.000000 2.802502 1.827791 3.159051 5.888376 5.091209 2.963043 6.162775 6.849370 3.727015 3.716654 5.329215 3.205160 4.330097 4.830211 5.797221 5.269630 2.754794 3.251256 4.224225 4.716639 3.565465 2.819231 1.865564 3.210540 0.000000 3.455326 2.493512 3.865018 6.836772 5.763262 3.687941 7.094200 7.787122 4.639658 4.662310 6.258053 4.111887 5.083733 5.671226 6.724716 6.202317 3.277803 3.620845 5.113309 5.538073 4.407415 3.550338 2.576685 3.971649 0.964661 0.000000 3.303231 2.395315 3.721988 5.869791 5.681257 2.137557 5.940075 6.530318 3.284638 3.349143 5.030584 2.971661 4.836904 5.178288 5.882449 5.281465 1.785372 2.308537 4.073533 4.473387 3.598676 3.094239 2.267016 3.624617 0.984865 1.563848 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:-.91,-2.1107,.9639;-1.642,-1.6516,.5043;-.2259,-2.2408,.2773;2.9132,.3324,.0915;1.6397,-2.8184,-1.3654;-1.7557,1.9967,.2978;2.6978,1.9647,-.7552;3.1154,2.6709,-.2471;.0053,1.6922,-.0762;.1788,1.1442,.7192;1.7445,2.0087,-.5215;-.1736,1.0362,-.7903;1.1825,-2.0945,-.9209;1.8716,-1.5773,-.4383;2.8395,-.5119,.5831;2.1271,-.3409,1.231;-2.7135,1.9359,.509;-3.1439,2.5672,-.0808;.5025,-.0441,2.0567;.3058,.1341,2.9842;-.0672,-.8046,1.7862;-.583,-.2229,-2.0039;-1.4287,-.4711,-1.5832;.0472,-.9191,-1.7278;-2.8697,-.6554,-.4128;-3.7634,-.9609,-.6093;-2.9538,.2665,-.0767; 0.8837353 0.6173098 0.5158105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.56D-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 -688.329229545454 -688.329229545 1 6.859591971496e+02 -2.847513287492e+03 8.631117533342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.099S Sat Oct 1 07:06:40 2022 -19.12942 -19.12848 -19.12815 -19.12580 -19.12303 -19.11914 -19.11516 -19.11475 -19.11410 -1.02893 -1.02109 -1.01722 -1.01486 -1.00922 -1.00655 -1.00007 -0.99283 -0.99215 -0.54645 -0.54358 -0.53673 -0.53294 -0.52883 -0.52664 -0.52456 -0.52069 -0.51927 -0.44550 -0.43265 -0.40993 -0.40766 -0.40297 -0.39106 -0.39070 -0.38402 -0.36732 -0.33163 -0.32925 -0.32736 -0.32494 -0.32125 -0.31952 -0.31901 -0.31684 -0.31497 0.00577 0.03792 0.04680 0.05393 0.07124 0.08338 0.09445 0.10517 0.10642 0.11760 0.12160 0.13613 0.13824 0.14693 0.15479 0.15755 0.16320 0.16999 0.17478 0.17698 0.18599 0.19291 0.20087 0.20499 0.20941 0.21428 0.22277 0.23109 0.23654 0.24533 0.25220 0.25598 0.25834 0.26453 0.26701 0.27139 0.27473 0.28034 0.28337 0.28606 0.29256 0.29902 0.31001 0.31746 0.35401 0.36053 0.36671 0.39297 0.42206 0.43591 0.45813 0.47663 0.50471 0.51278 0.51373 0.51888 0.53217 0.53650 0.54292 0.55894 0.57003 0.57206 0.58442 0.58870 0.60985 0.61976 0.63084 0.64657 0.66070 0.66658 0.69070 0.69424 0.91210 0.92299 0.95572 0.95983 0.96795 0.98704 0.99551 1.00911 1.01144 1.02381 1.03842 1.04285 1.05063 1.05615 1.06240 1.06748 1.07416 1.07565 1.08311 1.08470 1.09144 1.09810 1.10696 1.11869 1.13328 1.15043 1.20871 1.23699 1.24993 1.25399 1.27384 1.28803 1.29290 1.29936 1.31195 1.31386 1.32301 1.33674 1.36088 1.36740 1.38159 1.38477 1.40934 1.41664 1.44140 1.45644 1.46424 1.48465 1.49529 1.50614 1.52998 1.55128 1.55841 1.56995 1.58900 1.59971 1.60738 1.62103 1.63509 1.66829 1.67956 1.69791 1.71621 1.72665 1.74536 1.75202 1.76553 1.77346 1.79181 1.80710 1.82192 1.84924 2.02796 2.03143 2.04738 2.05835 2.07113 2.14620 2.18829 2.22636 2.28810 2.29425 2.34388 2.36029 2.36572 2.37936 2.40492 2.43702 2.45175 2.51341 2.52320 2.53247 2.55719 2.57911 2.59396 2.67550 2.69337 2.70974 2.71807 2.72701 2.73822 2.74691 2.76387 2.77624 2.81376 2.83260 2.85379 2.87947 3.06659 3.07581 3.07794 3.08882 3.09485 3.10577 3.11462 3.12269 3.12643 3.14396 3.14982 3.15548 3.17110 3.17443 3.17999 3.18947 3.21068 3.21528 3.29222 3.31226 3.31486 3.32431 3.32700 3.33650 3.35472 3.37518 3.39125 3.69140 3.70270 3.70675 3.72649 3.73045 3.73897 3.75203 3.75457 3.79392 3.91131 3.91431 3.92186 3.92721 3.92930 3.94236 3.94275 3.95426 3.95883 4.99304 5.00600 5.00985 5.01917 5.02729 5.03314 5.04252 5.06712 5.23358 5.34255 5.38914 5.40530 5.42425 5.43975 5.45990 5.46319 5.50765 5.51352 5.65283 5.65837 5.66360 5.67618 5.67833 5.68495 5.71028 5.76865 5.79371 49.86351 49.87809 49.90707 49.91491 49.92351 49.93411 49.94727 49.95014 49.99142 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 -0.737312 0.397215 0.366349 0.387564 0.359766 0.406595 -0.746252 0.321727 -0.792977 0.402995 0.409147 0.397600 -0.770340 0.396968 -0.731208 0.357913 -0.733154 0.321379 -0.759567 0.354240 0.388517 -0.740430 0.360984 0.383905 -0.769050 0.357192 0.410234 -0.00000 -3.7073 0.9891 1.4141 4.0893 -54.7108 -55.9448 -65.9483 -1.1154 7.3669 9.9040 4.1572 2.9232 -7.0804 -1.1154 7.3669 9.9040 -103.9718 19.5974 53.5849 19.4564 15.7253 -29.3564 4.2642 -6.6556 -27.0033 25.1368 -1262.9913 -794.6144 -487.6245 79.2704 85.1270 -57.0320 75.0130 3.4814 32.7933 -258.6191 -371.4320 -250.3618 36.0726 38.0902 -19.9786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3292295 RMSD=1.401e-09 Dipole=1.5738736,-0.0759589,-0.3249221 Quadrupole=2.4151654,1.6093535,-4.024519,1.738713,4.1183133,-8.5793984 PG=C01 [X(H18O9)] 0 0.3645694297 -2.2971382117 -0.8974096745 0 1.1237337333 -2.0766265033 -0.3203872833 0 -0.421224007 -2.2073390551 -0.3222070122 0 -2.6323776054 1.196876601 -0.500818514 0 -2.5968775262 -2.1772402775 1.01114229 0 2.296975923 1.367971489 0.0311403364 0 -2.0647252351 2.6956018604 0.426261203 0 -2.1701318242 3.490085279 -0.111354177 0 0.490865462 1.6144366994 0.1350503035 0 0.2811001574 1.1368453782 -0.6963254586 0 -1.1186500257 2.4467458609 0.334794926 0 0.3558734891 0.9420025283 0.8435006857 0 -1.8823925758 -1.6300076876 0.6638109903 0 -2.3041971573 -0.9332490766 0.105379114 0 -2.7435663314 0.3651058037 -1.0065063454 0 -1.9245356467 0.3061729767 -1.5378286096 0 3.2124841871 1.0180885346 -0.0411545823 0 3.7198881641 1.4953018064 0.6270469722 0 -0.181972263 0.0893474384 -2.1083065656 0 0.1950359131 0.1906243118 -2.9905260774 0 0.0857448182 -0.8052544143 -1.7857045563 0 0.1822127152 -0.370043706 2.0576343198 0 0.9668950422 -0.8666871108 1.7551254346 0 -0.5796852401 -0.8455254316 1.6683522083 0 2.443291556 -1.4898373718 0.7999986213 0 3.1640729181 -2.0495085654 1.1127497405 0 2.8496852297 -0.6398959015 0.5129385481 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:.3646,-2.2971,-.8974;1.1237,-2.0766,-.3204;-.4212,-2.2073,-.3222;-2.6324,1.1969,-.5008;-2.5969,-2.1772,1.0111;2.297,1.368,.0311;-2.0647,2.6956,.4263;-2.1701,3.4901,-.1114;.4909,1.6144,.1351;.2811,1.1368,-.6963;-1.1186,2.4467,.3348;.3559,.942,.8435;-1.8824,-1.63,.6638;-2.3042,-.9332,.1054;-2.7436,.3651,-1.0065;-1.9245,.3062,-1.5378;3.2125,1.0181,-.0412;3.7199,1.4953,.627;-.182,.0893,-2.1083;.195,.1906,-2.9905;.0857,-.8053,-1.7857;.1822,-.37,2.0576;.9669,-.8667,1.7551;-.5797,-.8455,1.6684;2.4433,-1.4898,.8;3.1641,-2.0495,1.1127;2.8497,-.6399,.5129; 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 CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1299999659 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) -0.0266092617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978729 0.000000 0.977954 1.550478 0.000000 4.620294 4.985654 4.063224 0.000000 3.525211 3.952979 2.551900 3.697560 0.000000 4.246108 3.655862 4.505143 4.960925 6.121988 0.000000 5.707980 5.787739 5.224953 1.851454 4.936584 4.576370 0.000000 6.366675 6.471594 5.963538 2.371531 5.793159 4.947598 0.965062 0.000000 4.047511 3.772518 3.955624 3.214550 4.967747 1.825809 2.790119 3.264916 0.000000 3.440879 3.343316 3.437556 2.920647 4.709710 2.155547 3.031966 3.447966 0.981469 0.000000 5.120811 5.091016 4.751690 2.133493 4.901413 3.594782 0.982524 1.547004 1.822958 2.176775 0.000000 3.677346 3.325111 3.446898 3.286609 4.298432 2.146918 3.018029 3.712839 0.986049 1.553905 2.167315 0.000000 2.816258 3.194512 1.854874 3.148033 0.964672 5.182207 4.335963 5.186427 4.054425 3.766450 4.160706 3.414288 0.000000 3.160395 3.638585 2.313379 2.238887 1.566392 5.145087 3.650873 4.430670 3.782057 3.407607 3.589223 3.337270 0.987541 0.000000 4.093892 4.624805 3.532565 0.979758 3.248992 5.243045 2.818663 3.300852 3.650415 3.136941 2.961869 3.655388 2.740813 1.764953 0.000000 3.525247 4.056087 3.171029 1.539410 3.621690 4.627120 3.096235 3.497491 3.216246 2.502593 2.956049 3.357868 2.932199 2.092950 0.978053 0.000000 4.453596 3.744077 4.866848 5.865634 6.713132 0.982751 5.557110 5.923534 2.791754 3.006055 4.576147 2.991426 5.785081 5.853457 6.069006 5.397762 0.000000 5.288169 4.516229 5.635552 6.458515 7.316873 1.547901 5.911242 6.262326 3.268462 3.702036 4.939849 3.416078 6.415174 6.516103 6.761811 6.161188 0.965238 0.000000 2.731354 3.097251 2.919274 3.132910 4.549742 3.515295 4.094063 4.416516 2.794863 1.818070 3.521851 3.119209 3.678620 3.232638 2.802101 1.846344 4.081423 4.968237 0.000000 3.255586 3.623886 3.640045 3.899417 5.423552 3.864553 4.801653 4.976956 3.447316 2.483163 4.227720 3.910268 4.580894 4.134475 3.549952 2.572210 4.299824 5.216666 0.964730 0.000000 1.758559 2.200219 2.089183 3.612153 4.111102 3.593519 4.666188 5.132482 3.115819 2.235321 4.064799 3.168374 3.248678 3.050312 3.159414 2.310398 4.018026 4.931625 0.987956 1.566944 0.000000 3.532596 3.074715 3.066502 4.113738 3.476269 3.405818 4.136217 5.013844 2.780244 3.140826 3.548904 1.796036 2.791567 3.211033 4.299952 4.221731 3.938829 4.247498 4.206986 5.079216 3.869104 0.000000 3.073260 2.407552 2.835407 4.722536 3.869307 3.120086 4.862767 5.683850 3.001204 3.239455 4.164814 2.115600 3.145165 3.664169 4.786590 4.536465 3.438266 3.798753 4.142464 4.922894 3.649339 0.976674 0.000000 3.095469 2.893498 2.417017 3.618046 2.504886 3.981860 4.035804 4.949181 3.090066 3.203505 3.592758 2.179657 1.822515 2.329060 3.647311 3.662598 4.558072 5.005010 3.910922 4.835178 3.517801 0.978832 1.549157 0.000000 2.802502 1.827791 3.159051 5.888376 5.091209 2.963043 6.162775 6.849370 3.727015 3.716654 5.329215 3.205160 4.330097 4.830211 5.797221 5.269630 2.754794 3.251256 4.224225 4.716639 3.565465 2.819231 1.865564 3.210540 0.000000 3.455326 2.493512 3.865018 6.836772 5.763262 3.687941 7.094200 7.787122 4.639658 4.662310 6.258053 4.111887 5.083733 5.671226 6.724716 6.202317 3.277803 3.620845 5.113309 5.538073 4.407415 3.550338 2.576685 3.971649 0.964661 0.000000 3.303231 2.395315 3.721988 5.869791 5.681257 2.137557 5.940075 6.530318 3.284638 3.349143 5.030584 2.971661 4.836904 5.178288 5.882449 5.281465 1.785372 2.308537 4.073533 4.473387 3.598676 3.094239 2.267016 3.624617 0.984865 1.563848 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:-.91,-2.1107,.9639;-1.642,-1.6516,.5043;-.2259,-2.2408,.2773;2.9132,.3324,.0915;1.6397,-2.8184,-1.3654;-1.7557,1.9967,.2978;2.6978,1.9647,-.7552;3.1154,2.6709,-.2471;.0053,1.6922,-.0762;.1788,1.1442,.7192;1.7445,2.0087,-.5215;-.1736,1.0362,-.7903;1.1825,-2.0945,-.9209;1.8716,-1.5773,-.4383;2.8395,-.5119,.5831;2.1271,-.3409,1.231;-2.7135,1.9359,.509;-3.1439,2.5672,-.0808;.5025,-.0441,2.0567;.3058,.1341,2.9842;-.0672,-.8046,1.7862;-.583,-.2229,-2.0039;-1.4287,-.4711,-1.5832;.0472,-.9191,-1.7278;-2.8697,-.6554,-.4128;-3.7634,-.9609,-.6093;-2.9538,.2665,-.0767; 0.8837353 0.6173098 0.5158105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.56D-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 -688.329229545453 -688.329229545 1 6.859591971496e+02 -2.847513287492e+03 8.631117533342e+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 7.8524 157.89 0.0181 0.000 45 46 0.69331 -688.040658536 2 Singlet-A 7.9135 156.67 0.0669 0.000 41 46 0.11825 42 46 0.16162 44 46 0.64974 3 Singlet-A 7.9693 155.58 0.0368 0.000 42 46 0.32922 43 46 0.59729 4 Singlet-A 7.9896 155.18 0.0922 0.000 41 46 0.30107 42 46 0.47340 43 46 -0.31570 44 46 -0.20704 44 47 0.11414 5 Singlet-A 8.0403 154.20 0.0293 0.000 38 46 -0.10207 41 46 0.56119 41 47 -0.11690 42 46 -0.31267 42 47 0.11377 6 Singlet-A 8.0848 153.35 0.0405 0.000 39 46 0.10069 40 46 0.64415 41 47 -0.12119 7 Singlet-A 8.1560 152.02 0.0352 0.000 38 46 -0.14671 39 46 0.64400 40 46 -0.10470 8 Singlet-A 8.2120 150.98 0.1492 0.000 38 46 0.65114 39 46 0.13272 41 46 0.10476 9 Singlet-A 8.2849 149.65 0.1658 0.000 37 46 0.65546 37 47 0.10192 39 47 -0.13180 10 Singlet-A 8.8569 139.99 0.0063 0.000 45 47 0.65413 11 Singlet-A 8.8658 139.85 0.0265 0.000 41 46 -0.18557 41 47 -0.26087 41 48 -0.20536 41 49 0.13674 42 47 0.18742 42 48 0.10633 44 47 0.39815 44 48 0.11940 45 47 -0.20308 12 Singlet-A 8.9391 138.70 0.0186 0.000 40 46 0.16586 40 47 -0.22168 41 47 0.41898 42 46 -0.11255 42 47 0.17259 42 48 -0.10464 43 47 0.13352 44 47 0.32294 13 Singlet-A 8.9766 138.12 0.0173 0.000 40 47 -0.16118 42 47 0.48946 44 46 -0.11260 44 47 -0.38224 14 Singlet-A 8.9991 137.77 0.0070 0.000 41 47 -0.13146 43 47 0.65692 15 Singlet-A 9.0544 136.93 0.0246 0.000 37 46 -0.14085 39 47 -0.18431 39 48 0.14300 40 47 -0.29880 41 48 -0.10058 42 47 -0.15750 45 48 0.47570 16 Singlet-A 9.0726 136.66 0.0069 0.000 40 47 0.38373 41 47 0.12527 41 48 0.14103 42 47 0.23627 44 48 0.17485 45 48 0.42210 17 Singlet-A 9.1023 136.21 0.0191 0.000 37 46 0.14884 38 47 0.10384 39 47 0.41242 39 48 -0.23881 40 47 -0.15203 40 50 -0.10275 41 47 -0.10813 42 47 -0.14120 42 48 -0.20113 43 48 0.12791 45 48 0.22749 18 Singlet-A 9.1101 136.10 0.0172 0.000 36 46 -0.10373 37 47 0.18842 40 47 -0.13883 43 48 0.14057 44 48 0.55078 45 48 -0.11023 19 Singlet-A 9.1360 135.71 0.0005 0.000 36 46 0.13749 37 47 0.39847 37 48 -0.10923 37 50 -0.10832 38 47 -0.13850 39 46 0.16566 39 48 -0.21806 40 48 -0.19795 41 48 0.17960 42 48 0.12235 44 48 -0.20000 20 Singlet-A 9.1661 135.26 0.0016 0.000 36 46 -0.21578 37 47 0.10890 39 47 -0.19512 41 48 -0.13673 42 48 -0.20844 43 48 0.44944 43 49 0.13536 44 48 -0.22672 PT3043.800S Sat Oct 1 07:13:04 2022 -19.12942 -19.12848 -19.12815 -19.12580 -19.12303 -19.11914 -19.11516 -19.11475 -19.11410 -1.02893 -1.02109 -1.01722 -1.01486 -1.00922 -1.00655 -1.00007 -0.99283 -0.99215 -0.54645 -0.54358 -0.53673 -0.53294 -0.52883 -0.52664 -0.52456 -0.52069 -0.51927 -0.44550 -0.43265 -0.40993 -0.40766 -0.40297 -0.39106 -0.39070 -0.38402 -0.36732 -0.33163 -0.32925 -0.32736 -0.32494 -0.32125 -0.31952 -0.31901 -0.31684 -0.31497 0.00577 0.03792 0.04680 0.05393 0.07124 0.08338 0.09445 0.10517 0.10642 0.11760 0.12160 0.13613 0.13824 0.14693 0.15479 0.15755 0.16320 0.16999 0.17478 0.17698 0.18599 0.19291 0.20087 0.20499 0.20941 0.21428 0.22277 0.23109 0.23654 0.24533 0.25220 0.25598 0.25834 0.26453 0.26701 0.27139 0.27473 0.28034 0.28337 0.28606 0.29256 0.29902 0.31001 0.31746 0.35401 0.36053 0.36671 0.39297 0.42206 0.43591 0.45813 0.47663 0.50471 0.51278 0.51373 0.51888 0.53217 0.53650 0.54292 0.55894 0.57003 0.57206 0.58442 0.58870 0.60985 0.61976 0.63084 0.64657 0.66070 0.66658 0.69070 0.69424 0.91210 0.92299 0.95572 0.95983 0.96795 0.98704 0.99551 1.00911 1.01144 1.02381 1.03842 1.04285 1.05063 1.05615 1.06240 1.06748 1.07416 1.07565 1.08311 1.08470 1.09144 1.09810 1.10696 1.11869 1.13328 1.15043 1.20871 1.23699 1.24993 1.25399 1.27384 1.28803 1.29290 1.29936 1.31195 1.31386 1.32301 1.33674 1.36088 1.36740 1.38159 1.38477 1.40934 1.41664 1.44140 1.45644 1.46424 1.48465 1.49529 1.50614 1.52998 1.55128 1.55841 1.56995 1.58900 1.59971 1.60738 1.62103 1.63509 1.66829 1.67956 1.69791 1.71621 1.72665 1.74536 1.75202 1.76553 1.77346 1.79181 1.80710 1.82192 1.84924 2.02796 2.03143 2.04738 2.05835 2.07113 2.14620 2.18829 2.22636 2.28810 2.29425 2.34388 2.36029 2.36572 2.37936 2.40492 2.43702 2.45175 2.51341 2.52320 2.53247 2.55719 2.57911 2.59396 2.67550 2.69337 2.70974 2.71807 2.72701 2.73822 2.74691 2.76387 2.77624 2.81376 2.83260 2.85379 2.87947 3.06659 3.07581 3.07794 3.08882 3.09485 3.10577 3.11462 3.12269 3.12643 3.14396 3.14982 3.15548 3.17110 3.17443 3.17999 3.18947 3.21068 3.21528 3.29222 3.31226 3.31486 3.32431 3.32700 3.33650 3.35472 3.37518 3.39125 3.69140 3.70270 3.70675 3.72649 3.73045 3.73897 3.75203 3.75457 3.79392 3.91131 3.91431 3.92186 3.92721 3.92930 3.94236 3.94275 3.95426 3.95883 4.99304 5.00600 5.00985 5.01917 5.02729 5.03314 5.04252 5.06712 5.23358 5.34255 5.38914 5.40530 5.42425 5.43975 5.45990 5.46319 5.50765 5.51352 5.65283 5.65837 5.66360 5.67618 5.67833 5.68495 5.71028 5.76865 5.79371 49.86351 49.87809 49.90707 49.91491 49.92351 49.93411 49.94727 49.95014 49.99142 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 -0.737312 0.397215 0.366349 0.387564 0.359766 0.406595 -0.746252 0.321727 -0.792977 0.402995 0.409147 0.397600 -0.770340 0.396968 -0.731208 0.357913 -0.733154 0.321379 -0.759567 0.354240 0.388517 -0.740430 0.360984 0.383905 -0.769050 0.357192 0.410234 -0.00000 -3.7073 0.9891 1.4141 4.0893 -54.7108 -55.9448 -65.9483 -1.1154 7.3669 9.9040 4.1572 2.9232 -7.0804 -1.1154 7.3669 9.9040 -103.9718 19.5974 53.5849 19.4564 15.7253 -29.3564 4.2642 -6.6556 -27.0033 25.1368 -1262.9913 -794.6144 -487.6245 79.2704 85.1270 -57.0320 75.0130 3.4814 32.7933 -258.6191 -371.4320 -250.3618 36.0726 38.0902 -19.9786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3292295 RMSD=1.401e-09 PG=C01 [X(H18O9)] 0 0.3645694297 -2.2971382117 -0.8974096745 0 1.1237337333 -2.0766265033 -0.3203872833 0 -0.421224007 -2.2073390551 -0.3222070122 0 -2.6323776054 1.196876601 -0.500818514 0 -2.5968775262 -2.1772402775 1.01114229 0 2.296975923 1.367971489 0.0311403364 0 -2.0647252351 2.6956018604 0.426261203 0 -2.1701318242 3.490085279 -0.111354177 0 0.490865462 1.6144366994 0.1350503035 0 0.2811001574 1.1368453782 -0.6963254586 0 -1.1186500257 2.4467458609 0.334794926 0 0.3558734891 0.9420025283 0.8435006857 0 -1.8823925758 -1.6300076876 0.6638109903 0 -2.3041971573 -0.9332490766 0.105379114 0 -2.7435663314 0.3651058037 -1.0065063454 0 -1.9245356467 0.3061729767 -1.5378286096 0 3.2124841871 1.0180885346 -0.0411545823 0 3.7198881641 1.4953018064 0.6270469722 0 -0.181972263 0.0893474384 -2.1083065656 0 0.1950359131 0.1906243118 -2.9905260774 0 0.0857448182 -0.8052544143 -1.7857045563 0 0.1822127152 -0.370043706 2.0576343198 0 0.9668950422 -0.8666871108 1.7551254346 0 -0.5796852401 -0.8455254316 1.6683522083 0 2.443291556 -1.4898373718 0.7999986213 0 3.1640729181 -2.0495085654 1.1127497405 0 2.8496852297 -0.6398959015 0.5129385481 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:.3646,-2.2971,-.8974;1.1237,-2.0766,-.3204;-.4212,-2.2073,-.3222;-2.6324,1.1969,-.5008;-2.5969,-2.1772,1.0111;2.297,1.368,.0311;-2.0647,2.6956,.4263;-2.1701,3.4901,-.1114;.4909,1.6144,.1351;.2811,1.1368,-.6963;-1.1186,2.4467,.3348;.3559,.942,.8435;-1.8824,-1.63,.6638;-2.3042,-.9332,.1054;-2.7436,.3651,-1.0065;-1.9245,.3062,-1.5378;3.2125,1.0181,-.0412;3.7199,1.4953,.627;-.182,.0893,-2.1083;.195,.1906,-2.9905;.0857,-.8053,-1.7857;.1822,-.37,2.0576;.9669,-.8667,1.7551;-.5797,-.8455,1.6684;2.4433,-1.4898,.8;3.1641,-2.0495,1.1127;2.8497,-.6399,.5129; 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 CONF18 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 610.1299999659 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) -0.0266092617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978729 0.000000 0.977954 1.550478 0.000000 4.620294 4.985654 4.063224 0.000000 3.525211 3.952979 2.551900 3.697560 0.000000 4.246108 3.655862 4.505143 4.960925 6.121988 0.000000 5.707980 5.787739 5.224953 1.851454 4.936584 4.576370 0.000000 6.366675 6.471594 5.963538 2.371531 5.793159 4.947598 0.965062 0.000000 4.047511 3.772518 3.955624 3.214550 4.967747 1.825809 2.790119 3.264916 0.000000 3.440879 3.343316 3.437556 2.920647 4.709710 2.155547 3.031966 3.447966 0.981469 0.000000 5.120811 5.091016 4.751690 2.133493 4.901413 3.594782 0.982524 1.547004 1.822958 2.176775 0.000000 3.677346 3.325111 3.446898 3.286609 4.298432 2.146918 3.018029 3.712839 0.986049 1.553905 2.167315 0.000000 2.816258 3.194512 1.854874 3.148033 0.964672 5.182207 4.335963 5.186427 4.054425 3.766450 4.160706 3.414288 0.000000 3.160395 3.638585 2.313379 2.238887 1.566392 5.145087 3.650873 4.430670 3.782057 3.407607 3.589223 3.337270 0.987541 0.000000 4.093892 4.624805 3.532565 0.979758 3.248992 5.243045 2.818663 3.300852 3.650415 3.136941 2.961869 3.655388 2.740813 1.764953 0.000000 3.525247 4.056087 3.171029 1.539410 3.621690 4.627120 3.096235 3.497491 3.216246 2.502593 2.956049 3.357868 2.932199 2.092950 0.978053 0.000000 4.453596 3.744077 4.866848 5.865634 6.713132 0.982751 5.557110 5.923534 2.791754 3.006055 4.576147 2.991426 5.785081 5.853457 6.069006 5.397762 0.000000 5.288169 4.516229 5.635552 6.458515 7.316873 1.547901 5.911242 6.262326 3.268462 3.702036 4.939849 3.416078 6.415174 6.516103 6.761811 6.161188 0.965238 0.000000 2.731354 3.097251 2.919274 3.132910 4.549742 3.515295 4.094063 4.416516 2.794863 1.818070 3.521851 3.119209 3.678620 3.232638 2.802101 1.846344 4.081423 4.968237 0.000000 3.255586 3.623886 3.640045 3.899417 5.423552 3.864553 4.801653 4.976956 3.447316 2.483163 4.227720 3.910268 4.580894 4.134475 3.549952 2.572210 4.299824 5.216666 0.964730 0.000000 1.758559 2.200219 2.089183 3.612153 4.111102 3.593519 4.666188 5.132482 3.115819 2.235321 4.064799 3.168374 3.248678 3.050312 3.159414 2.310398 4.018026 4.931625 0.987956 1.566944 0.000000 3.532596 3.074715 3.066502 4.113738 3.476269 3.405818 4.136217 5.013844 2.780244 3.140826 3.548904 1.796036 2.791567 3.211033 4.299952 4.221731 3.938829 4.247498 4.206986 5.079216 3.869104 0.000000 3.073260 2.407552 2.835407 4.722536 3.869307 3.120086 4.862767 5.683850 3.001204 3.239455 4.164814 2.115600 3.145165 3.664169 4.786590 4.536465 3.438266 3.798753 4.142464 4.922894 3.649339 0.976674 0.000000 3.095469 2.893498 2.417017 3.618046 2.504886 3.981860 4.035804 4.949181 3.090066 3.203505 3.592758 2.179657 1.822515 2.329060 3.647311 3.662598 4.558072 5.005010 3.910922 4.835178 3.517801 0.978832 1.549157 0.000000 2.802502 1.827791 3.159051 5.888376 5.091209 2.963043 6.162775 6.849370 3.727015 3.716654 5.329215 3.205160 4.330097 4.830211 5.797221 5.269630 2.754794 3.251256 4.224225 4.716639 3.565465 2.819231 1.865564 3.210540 0.000000 3.455326 2.493512 3.865018 6.836772 5.763262 3.687941 7.094200 7.787122 4.639658 4.662310 6.258053 4.111887 5.083733 5.671226 6.724716 6.202317 3.277803 3.620845 5.113309 5.538073 4.407415 3.550338 2.576685 3.971649 0.964661 0.000000 3.303231 2.395315 3.721988 5.869791 5.681257 2.137557 5.940075 6.530318 3.284638 3.349143 5.030584 2.971661 4.836904 5.178288 5.882449 5.281465 1.785372 2.308537 4.073533 4.473387 3.598676 3.094239 2.267016 3.624617 0.984865 1.563848 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:-.91,-2.1107,.9639;-1.642,-1.6516,.5043;-.2259,-2.2408,.2773;2.9132,.3324,.0915;1.6397,-2.8184,-1.3654;-1.7557,1.9967,.2978;2.6978,1.9647,-.7552;3.1154,2.6709,-.2471;.0053,1.6922,-.0762;.1788,1.1442,.7192;1.7445,2.0087,-.5215;-.1736,1.0362,-.7903;1.1825,-2.0945,-.9209;1.8716,-1.5773,-.4383;2.8395,-.5119,.5831;2.1271,-.3409,1.231;-2.7135,1.9359,.509;-3.1439,2.5672,-.0808;.5025,-.0441,2.0567;.3058,.1341,2.9842;-.0672,-.8046,1.7862;-.583,-.2229,-2.0039;-1.4287,-.4711,-1.5832;.0472,-.9191,-1.7278;-2.8697,-.6554,-.4128;-3.7634,-.9609,-.6093;-2.9538,.2665,-.0767; 0.8837353 0.6173098 0.5158105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 9.22D-05 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.336290725487 -688.353549256498 -0.017258531011 -688.353624684631 -0.000075428132 -688.353638768175 -0.000014083544 -688.353646348440 -0.000007580265 -688.353646402758 -0.000000054318 -688.353646422822 -0.000000020064 -688.353646423079 -0.000000000257 -688.353646423 8 6.858968591681e+02 -2.847710222776e+03 8.633466097223e+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. PT927S Sat Oct 1 07:15:01 2022 -19.12912 -19.12814 -19.12785 -19.12556 -19.12281 -19.11879 -19.11512 -19.11463 -19.11399 -1.02793 -1.02015 -1.01625 -1.01385 -1.00814 -1.00539 -0.99901 -0.99178 -0.99098 -0.54540 -0.54252 -0.53567 -0.53172 -0.52766 -0.52549 -0.52347 -0.51959 -0.51818 -0.44557 -0.43268 -0.40998 -0.40779 -0.40309 -0.39123 -0.39087 -0.38412 -0.36755 -0.33196 -0.32947 -0.32762 -0.32512 -0.32147 -0.31974 -0.31928 -0.31695 -0.31517 0.00478 0.03614 0.04502 0.05213 0.06916 0.08221 0.09288 0.10408 0.10561 0.11680 0.12036 0.13515 0.13687 0.14564 0.15299 0.15577 0.16147 0.16856 0.17251 0.17469 0.18451 0.19004 0.19728 0.20317 0.20509 0.21093 0.21880 0.22613 0.23212 0.24118 0.24817 0.25196 0.25612 0.26010 0.26361 0.26828 0.27186 0.27652 0.28152 0.28333 0.28987 0.29246 0.30214 0.30722 0.33548 0.34529 0.35225 0.37667 0.39513 0.41985 0.44595 0.45888 0.47382 0.48700 0.49257 0.49762 0.50421 0.50569 0.51750 0.51946 0.52562 0.53553 0.54188 0.54977 0.55394 0.55913 0.57227 0.57812 0.59069 0.60124 0.61120 0.62779 0.64017 0.65839 0.66383 0.67013 0.68324 0.69129 0.70211 0.71498 0.71518 0.72304 0.73059 0.73905 0.74580 0.75580 0.77507 0.78058 0.79643 0.80571 0.81915 0.83487 0.84222 0.85548 0.85984 0.86301 0.86872 0.87475 0.88220 0.89452 0.90431 0.91116 0.92324 0.92929 0.93349 0.94299 0.94909 0.95444 0.96771 0.97122 0.98254 0.99012 0.99473 1.00170 1.01115 1.01944 1.02194 1.02903 1.04105 1.04452 1.05201 1.05874 1.06764 1.07716 1.08032 1.09037 1.09229 1.10085 1.11298 1.11829 1.12250 1.12825 1.14009 1.16125 1.16831 1.17651 1.18158 1.19453 1.20541 1.21085 1.22141 1.24400 1.24546 1.25347 1.26984 1.27479 1.28937 1.29588 1.30064 1.31983 1.33188 1.34395 1.34929 1.36223 1.37329 1.38554 1.39145 1.40426 1.41264 1.43104 1.44437 1.45784 1.45942 1.46472 1.48996 1.51823 1.53215 1.54908 1.55076 1.55373 1.56149 1.57112 1.58699 1.58963 1.60687 1.62599 1.63472 1.64618 1.70452 1.70734 1.73732 1.76165 1.78573 1.80558 1.82026 1.84375 1.86573 1.89204 1.93153 1.95185 1.99127 2.00477 2.01879 2.05173 2.07323 2.11502 2.13776 2.16849 2.20147 2.21863 2.26811 2.27500 2.29976 2.31681 2.33738 2.34864 2.37433 2.69941 2.71381 2.71740 2.72856 2.73562 2.75299 2.75710 2.77870 2.80372 2.81252 2.84926 2.85576 2.86589 2.88543 2.93850 2.97157 3.03469 3.06788 3.11966 3.12610 3.15026 3.15911 3.18152 3.19465 3.21101 3.21200 3.22856 3.25338 3.26447 3.27543 3.28407 3.30251 3.31352 3.32120 3.33198 3.34953 3.37114 3.37957 3.39202 3.39976 3.41824 3.42016 3.42434 3.43658 3.44472 3.45555 3.46294 3.46463 3.48334 3.49125 3.49533 3.50462 3.51401 3.53229 3.53507 3.54190 3.55695 3.56451 3.58307 3.59925 3.60282 3.62329 3.78597 3.82726 3.83543 3.84444 3.85658 3.86364 3.88304 3.93171 3.95489 3.99130 4.01439 4.02143 4.02959 4.04318 4.05499 4.12950 4.14019 4.14784 4.16014 4.18269 4.18536 4.19372 4.20444 4.21235 4.23321 4.23549 4.24541 4.28048 4.31099 4.32952 4.35538 4.35847 4.39520 4.39862 4.40772 4.41715 4.44485 4.63396 4.64238 4.64739 4.64987 4.66614 4.68032 4.73912 4.79856 4.80521 4.82949 4.85358 4.86168 4.87726 4.88794 4.89784 4.91553 4.93833 4.94553 5.01962 5.02150 5.04831 5.05384 5.05639 5.06057 5.14731 5.15607 5.16665 5.17023 5.19271 5.20433 5.20771 5.21631 5.24578 5.25519 5.26275 5.27871 5.29274 5.29837 5.30912 5.31083 5.31206 5.32259 5.32462 5.33878 5.35266 5.35783 5.37533 5.38504 5.39090 5.39143 5.39439 5.40105 5.41501 5.43878 5.45449 5.46537 5.46577 5.47541 5.48677 5.51885 5.54009 5.54613 5.55834 5.56494 5.58301 5.58834 5.59242 5.59927 5.61107 5.61264 5.62224 5.63447 5.65539 5.66606 5.67852 5.71341 5.73476 5.74478 5.74642 5.77014 5.78180 5.79559 5.82513 5.83852 5.85598 5.87299 5.90156 5.92527 5.95258 5.97601 6.92331 6.93682 6.94867 6.96522 6.98252 6.99075 7.00020 7.01429 7.01704 7.02686 7.04760 7.04933 7.06389 7.07465 7.10142 7.11403 7.12914 7.17507 14.35423 14.36186 14.36997 14.37367 14.37510 14.37614 14.38150 14.38852 14.39247 14.40302 14.40375 14.41011 14.41730 14.42113 14.42817 14.43731 14.44444 14.45672 14.46481 14.46721 14.47192 14.48103 14.48718 14.49336 14.50776 14.51744 14.52989 14.67102 14.67820 14.68315 14.68729 14.68861 14.69820 14.71092 14.71533 14.80767 15.06496 15.06550 15.06694 15.06951 15.07049 15.07561 15.07946 15.08687 15.08966 50.00550 50.01926 50.02744 50.03345 50.04860 50.06185 50.06583 50.09839 50.10454 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 -0.832111 0.424983 0.400716 0.415025 0.316438 0.474470 -0.780418 0.292451 -0.858501 0.416037 0.472689 0.450218 -0.750297 0.450845 -0.808646 0.384240 -0.779231 0.293936 -0.743030 0.316402 0.445450 -0.802318 0.383123 0.398310 -0.729864 0.304308 0.444777 -0.00000 -3.5742 0.9243 1.3841 3.9427 -53.9087 -55.6238 -65.0006 -1.1991 6.8283 9.5127 4.2690 2.5539 -6.8229 -1.1991 6.8283 9.5127 -100.6481 18.0306 52.1582 18.9681 15.1217 -28.7231 4.2175 -6.2791 -26.0504 24.2621 -1248.0022 -793.0380 -481.0121 76.5357 80.4697 -56.3538 72.6998 2.3216 31.1726 -257.8290 -367.2885 -247.6150 34.7865 35.8445 -19.4933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3536464 RMSD=8.404e-09 Dipole=1.5151048,-0.0843164,-0.3217486 Quadrupole=2.5898643,1.3394671,-3.9293314,1.6240737,3.8239046,-8.1891221 PG=C01 [X(H18O9)] 0 0.3645694297 -2.2971382117 -0.8974096745 0 1.1237337333 -2.0766265033 -0.3203872833 0 -0.421224007 -2.2073390551 -0.3222070122 0 -2.6323776054 1.196876601 -0.500818514 0 -2.5968775262 -2.1772402775 1.01114229 0 2.296975923 1.367971489 0.0311403364 0 -2.0647252351 2.6956018604 0.426261203 0 -2.1701318242 3.490085279 -0.111354177 0 0.490865462 1.6144366994 0.1350503035 0 0.2811001574 1.1368453782 -0.6963254586 0 -1.1186500257 2.4467458609 0.334794926 0 0.3558734891 0.9420025283 0.8435006857 0 -1.8823925758 -1.6300076876 0.6638109903 0 -2.3041971573 -0.9332490766 0.105379114 0 -2.7435663314 0.3651058037 -1.0065063454 0 -1.9245356467 0.3061729767 -1.5378286096 0 3.2124841871 1.0180885346 -0.0411545823 0 3.7198881641 1.4953018064 0.6270469722 0 -0.181972263 0.0893474384 -2.1083065656 0 0.1950359131 0.1906243118 -2.9905260774 0 0.0857448182 -0.8052544143 -1.7857045563 0 0.1822127152 -0.370043706 2.0576343198 0 0.9668950422 -0.8666871108 1.7551254346 0 -0.5796852401 -0.8455254316 1.6683522083 0 2.443291556 -1.4898373718 0.7999986213 0 3.1640729181 -2.0495085654 1.1127497405 0 2.8496852297 -0.6398959015 0.5129385481