Gaussian 16 GINC-CIBELES2-007 LAMSABHI Optimization basicity/ CONF155 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9053,-1.0789,-1.0289;-2.7849,-.417,-.3192;-2.6223,-1.9087,-.6315;2.1301,.2848,-.0624;.2075,-.3345,5.1402;1.6627,-1.9538,-3.3289;-2.1964,.8322,.848;-1.6709,1.3979,.2552;1.557,.9474,.4948;.9757,.4074,1.184;-2.8127,1.4223,1.2943;.8902,1.3817,-.1333;.4248,.4524,4.629;1.376,.5508,4.7421;2.9547,-.628,-.8732;2.3455,-1.1482,-1.463;1.2824,-1.9635,-2.4449;.4969,-1.379,-2.5063;.0558,-.2872,2.052;-.8131,.0679,1.7755;.1831,.0003,2.9867;-.8535,-.2533,-2.5316;-1.1643,-.0707,-3.4249;-1.6377,-.6078,-2.0383;-.3129,1.8775,-1.0085;-.1831,2.6914,-1.5069;-.4915,1.1624,-1.6686;3.3472,-1.2757,-.2772; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228890/Gau-2599.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228890/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF155 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 28 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 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 24 7 9 15 13 17 8 11 20 25 10 12 19 25 14 21 16 28 17 18 22 20 21 23 24 27 26 27 0.9779 0.9627 1.6875 1.8081 1.0383 1.4734 0.9631 0.9624 0.9734 0.9629 1.8325 1.916 1.0509 1.0138 1.443 1.5681 0.963 1.7204 0.9948 0.9637 1.661 0.9811 1.7581 0.9785 0.9862 0.9633 0.992 1.6971 0.9632 0.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 6 6 16 10 10 20 7 18 18 18 23 23 24 8 8 8 12 12 26 1 1 1 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 25 25 25 3 24 24 8 11 20 11 20 20 25 10 12 12 14 21 21 16 28 28 16 18 18 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 104.3413 98.78 105.4731 100.6099 120.9535 106.5151 105.7633 98.2237 120.2711 158.3918 109.2243 107.6932 105.2326 104.1262 105.0843 106.1269 107.9105 107.6911 105.3448 106.5647 104.65 104.8969 102.797 110.3381 106.0588 164.7246 112.4964 111.7937 111.2808 105.8904 112.4711 102.3441 95.5401 130.4088 97.5363 116.9128 106.3998 106.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 9 15 17 13 1 22 1 9 9 9 15 17 13 1 22 2 4 10 12 16 18 21 24 27 2 4 10 12 16 18 21 24 27 7 15 19 25 17 22 19 22 25 7 15 19 25 17 22 19 22 25 15 1 8 6 7 4 11 5 2 15 1 8 6 7 4 11 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5722 174.015 178.8604 177.9658 175.8197 181.4799 173.3058 170.9981 176.6457 178.6743 179.1052 170.4029 178.6638 179.6161 181.1643 183.9412 172.8905 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 3 3 3 24 24 24 2 2 2 3 3 3 10 10 12 12 2 11 20 2 8 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 5 14 14 4 4 28 28 6 6 6 16 16 16 10 21 18 18 18 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 22 22 22 22 22 22 22 22 22 7 7 7 7 7 7 22 22 22 22 22 22 15 15 15 15 8 8 8 20 20 20 25 25 25 19 19 19 19 25 25 25 25 25 25 19 19 19 19 17 17 17 17 22 22 22 22 22 22 20 20 25 25 25 25 25 25 25 25 25 8 11 20 8 11 20 18 23 27 18 23 27 16 28 16 28 25 25 25 19 19 19 12 26 27 20 21 20 21 8 26 27 8 26 27 10 20 10 20 6 18 6 18 23 24 27 23 24 27 7 7 8 12 26 8 12 26 8 12 26 125.7995 -119.1593 25.3397 19.5443 134.5855 -80.9155 108.292 -125.8707 -8.671 1.5184 127.3557 -115.4446 68.6684 -44.8969 -45.3153 -158.8806 -57.7062 175.666 50.9137 77.7646 -25.9385 -139.6528 -57.0956 170.0756 50.3 -123.4181 124.5525 -9.2329 -121.2623 127.2174 -91.7584 28.7944 13.0671 154.0913 -85.3559 -147.9673 100.7599 -38.313 -149.5858 134.0553 23.7066 -111.1801 138.4712 18.7162 138.7506 -108.1546 130.099 -109.8667 3.2282 22.333 138.1991 -112.7927 -16.6781 110.7981 117.6357 -146.2497 -18.7735 4.6874 100.802 -131.7218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 595.1928854277 28 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= 312 RedAO= T EigKep= 1.95D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 39 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00120 0.00161 0.00224 0.00259 0.00291 0.00442 0.00474 0.00565 0.00777 0.00964 0.01028 0.01252 0.01305 0.01437 0.01526 0.01598 0.01888 0.01992 0.02118 0.02129 0.02323 0.02861 0.03107 0.03266 0.03824 0.04221 0.04368 0.04443 0.04544 0.04832 0.04851 0.05193 0.05460 0.05641 0.05758 0.06123 0.06203 0.06451 0.06801 0.06976 0.07184 0.07487 0.07587 0.07789 0.08175 0.08342 0.08721 0.08936 0.09711 0.10256 0.10663 0.11308 0.11969 0.12810 0.13341 0.14851 0.15995 0.16662 0.37022 0.40097 0.41399 0.45336 0.45704 0.47762 0.49678 0.50121 0.50253 0.50571 0.52007 0.54680 0.54755 0.54788 0.54817 0.54864 0.54922 0.55034 0.58514 -2.12831380e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 1.85521 1.82423 3.28710 3.41505 1.94087 2.88835 1.82581 1.82404 1.85121 1.82456 3.43745 3.49245 1.96268 1.91151 2.82612 3.00757 1.82582 3.35137 1.87314 1.82527 3.23550 1.85845 3.35737 1.85470 1.85912 1.82463 1.86946 3.28586 1.82448 1.86805 1.83722 1.74746 1.93827 1.73634 2.04731 1.93131 1.85258 1.74596 2.08287 2.80966 1.90941 1.89178 1.85423 1.82704 1.93194 1.92582 1.88389 1.92570 1.84708 1.94364 1.83919 1.89824 1.76167 1.92552 1.85734 2.83756 2.00511 1.89648 1.90443 1.85415 2.02459 1.75781 1.61529 2.21121 1.77455 2.04741 1.91365 1.87106 3.01609 3.15124 3.03589 3.15788 3.08629 3.05921 3.15859 2.98228 2.93977 3.00911 3.10585 3.13389 3.00342 3.11246 3.20199 3.11502 3.19247 3.00395 2.24617 -2.07815 0.44648 0.26411 2.22297 -1.53559 1.78268 -2.27669 -0.17531 -0.12626 2.09755 -2.08426 1.37679 -0.64096 -0.64239 -2.66014 -0.92003 -3.05237 1.05441 1.28700 -0.53190 -2.53992 -1.03928 3.02222 0.89209 -2.11500 2.22319 -0.09695 -2.04195 2.15427 -1.80291 0.36985 0.13478 2.46079 -1.64963 -2.77190 1.61621 -0.75923 -2.65431 2.41215 0.39980 -1.81429 2.45655 0.28123 2.36472 -2.03626 2.37646 -1.82323 0.05898 0.38380 2.39436 -1.89549 -0.25694 2.03380 2.04132 -2.60332 -0.31258 0.06142 1.69997 -2.29247 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00153 -0.00076 0.00009 -0.00007 0.00003 0.00002 0.00009 -0.00003 0.00232 -0.00096 0.00003 0.00010 0.00017 -0.00036 0.00004 0.00086 -0.00005 0.00002 0.00092 -0.00000 0.00074 -0.00019 0.00003 0.00005 0.00013 0.00222 0.00003 -0.00014 0.00068 0.00186 0.00120 0.00087 0.00565 -0.01963 0.00039 0.00151 0.01090 -0.00109 0.00002 0.00080 0.00008 -0.00002 -0.00124 -0.00054 -0.00084 0.00019 0.00010 -0.00190 0.00015 -0.00173 0.00030 -0.00008 -0.00062 0.00038 0.00158 -0.00597 0.00395 -0.00028 0.00171 -0.00258 0.00094 -0.00185 0.00324 -0.00040 -0.00198 0.00018 0.00230 0.00005 -0.00029 0.00019 0.00004 -0.00147 -0.00152 0.00313 -0.00118 -0.00160 0.00116 -0.00023 -0.00029 0.00051 0.00240 -0.00056 0.00237 -0.00174 -0.00576 -0.00317 -0.00414 -0.00834 -0.00575 -0.00672 0.00916 0.00633 0.00657 0.00675 0.00392 0.00415 -0.00363 -0.00319 -0.00412 -0.00368 0.01274 0.00593 -0.00720 0.00964 0.01345 0.00681 0.00034 0.00113 -0.00107 -0.00568 -0.00509 -0.00468 -0.00410 0.00676 0.00494 0.00315 0.00635 0.00452 0.00273 -0.00096 -0.00050 -0.00168 -0.00121 0.00154 0.00331 0.00133 0.00310 0.01099 0.00695 0.00257 0.00844 0.00441 0.00002 -0.00772 -0.00790 -0.00348 -0.00203 -0.00456 -0.01199 -0.01053 -0.01306 -0.01032 -0.00887 -0.01140 0.00000 -0.00000 0.00164 0.00065 -0.00009 0.00011 -0.00003 -0.00002 -0.00009 0.00003 -0.00211 0.00085 -0.00003 -0.00011 -0.00012 0.00045 -0.00004 -0.00094 0.00009 -0.00002 -0.00118 0.00001 -0.00079 0.00018 -0.00001 -0.00003 -0.00013 -0.00224 -0.00003 0.00015 -0.00064 -0.00190 -0.00120 -0.00084 -0.00533 0.01956 -0.00038 -0.00151 -0.01122 0.00089 0.00005 -0.00081 -0.00010 0.00001 0.00115 0.00049 0.00071 -0.00014 -0.00007 0.00177 -0.00014 0.00172 -0.00029 0.00024 0.00063 -0.00019 -0.00137 0.00600 -0.00412 0.00022 -0.00170 0.00248 -0.00067 0.00179 -0.00324 0.00014 0.00203 -0.00013 -0.00232 -0.00009 0.00020 -0.00024 0.00005 0.00162 0.00152 -0.00302 0.00116 0.00156 -0.00117 0.00016 0.00018 -0.00052 -0.00233 0.00054 -0.00238 0.00177 0.00589 0.00346 0.00425 0.00847 0.00604 0.00683 -0.00933 -0.00627 -0.00655 -0.00697 -0.00391 -0.00420 0.00342 0.00299 0.00392 0.00349 -0.01327 -0.00685 0.00661 -0.00927 -0.01312 -0.00645 0.00011 -0.00055 0.00163 0.00583 0.00517 0.00480 0.00415 -0.00670 -0.00488 -0.00316 -0.00631 -0.00450 -0.00278 0.00145 0.00090 0.00207 0.00152 -0.00135 -0.00306 -0.00110 -0.00281 -0.01097 -0.00689 -0.00267 -0.00853 -0.00445 -0.00024 0.00741 0.00777 0.00339 0.00221 0.00449 0.01168 0.01050 0.01279 0.01017 0.00899 0.01128 -0.00000 -0.00000 0.00010 -0.00011 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00020 -0.00011 -0.00000 -0.00000 0.00005 0.00010 0.00001 -0.00008 0.00004 -0.00000 -0.00025 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00000 0.00005 0.00031 -0.00007 0.00003 0.00002 -0.00031 -0.00019 0.00007 -0.00001 -0.00002 -0.00001 -0.00009 -0.00005 -0.00012 0.00005 0.00003 -0.00013 0.00001 -0.00002 0.00001 0.00016 0.00001 0.00019 0.00024 0.00002 -0.00016 -0.00007 0.00002 -0.00010 0.00026 -0.00006 0.00000 -0.00026 0.00006 0.00004 -0.00001 -0.00003 -0.00008 -0.00006 0.00010 0.00015 0.00000 0.00011 0.00000 -0.00005 -0.00001 -0.00005 -0.00011 -0.00001 0.00007 -0.00002 -0.00002 0.00002 0.00013 0.00030 0.00011 0.00014 0.00031 0.00012 -0.00016 0.00006 0.00002 -0.00022 0.00000 -0.00004 -0.00020 -0.00020 -0.00020 -0.00019 -0.00053 -0.00091 -0.00059 0.00035 0.00031 0.00040 0.00044 0.00059 0.00056 0.00014 0.00008 0.00012 0.00006 0.00007 0.00006 -0.00002 0.00003 0.00002 -0.00005 0.00049 0.00040 0.00039 0.00031 0.00019 0.00025 0.00023 0.00029 0.00001 0.00006 -0.00010 -0.00010 -0.00005 -0.00022 -0.00030 -0.00012 -0.00011 0.00018 -0.00006 -0.00031 -0.00003 -0.00027 -0.00016 0.00012 -0.00012 1.85521 1.82423 3.28720 3.41494 1.94088 2.88838 1.82582 1.82404 1.85122 1.82456 3.43765 3.49235 1.96267 1.91151 2.82617 3.00767 1.82583 3.35128 1.87318 1.82527 3.23525 1.85846 3.35732 1.85468 1.85914 1.82464 1.86946 3.28585 1.82448 1.86806 1.83728 1.74743 1.93827 1.73639 2.04762 1.93123 1.85261 1.74599 2.08256 2.80947 1.90948 1.89176 1.85421 1.82703 1.93185 1.92577 1.88377 1.92575 1.84711 1.94350 1.83920 1.89823 1.76169 1.92568 1.85735 2.83775 2.00535 1.89650 1.90427 1.85408 2.02461 1.75771 1.61555 2.21115 1.77456 2.04715 1.91371 1.87110 3.01608 3.15121 3.03582 3.15783 3.08639 3.05936 3.15859 2.98240 2.93978 3.00906 3.10584 3.13384 3.00331 3.11245 3.20206 3.11501 3.19245 3.00397 2.24630 -2.07785 0.44659 0.26424 2.22328 -1.53547 1.78251 -2.27663 -0.17529 -0.12649 2.09755 -2.08429 1.37659 -0.64116 -0.64259 -2.66034 -0.92056 -3.05328 1.05382 1.28735 -0.53159 -2.53952 -1.03884 3.02281 0.89266 -2.11486 2.22327 -0.09683 -2.04189 2.15434 -1.80286 0.36983 0.13482 2.46081 -1.64969 -2.77141 1.61661 -0.75884 -2.65400 2.41233 0.40005 -1.81406 2.45684 0.28124 2.36479 -2.03636 2.37636 -1.82328 0.05876 0.38350 2.39424 -1.89560 -0.25677 2.03374 2.04101 -2.60335 -0.31284 0.06126 1.70009 -2.29259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000874 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.014191e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 24 7 9 15 13 17 8 11 20 25 10 12 19 25 14 21 16 28 17 18 22 20 21 23 24 27 26 27 0.9817 0.9653 1.7395 1.8072 1.0271 1.5284 0.9662 0.9652 0.9796 0.9655 1.819 1.8481 1.0386 1.0115 1.4955 1.5915 0.9662 1.7735 0.9912 0.9659 1.7122 0.9835 1.7766 0.9815 0.9838 0.9656 0.9893 1.7388 0.9655 0.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 6 6 16 10 10 20 7 18 18 18 23 23 24 8 8 8 12 12 26 1 1 1 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 25 25 25 3 24 24 8 11 20 11 20 20 25 10 12 12 14 21 21 16 28 28 16 18 18 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 105.2652 100.1221 111.0546 99.4849 117.302 110.6556 106.1449 100.0364 119.3397 160.9817 109.4009 108.3908 106.2395 104.6815 110.6922 110.3413 107.939 110.3345 105.8298 111.3621 105.3776 108.7613 100.9364 110.3243 106.4178 162.58 114.8842 108.6603 109.1159 106.2349 116.0006 100.7153 92.5495 126.6928 101.6744 117.3078 109.6441 107.2036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 9 9 15 17 13 1 22 1 9 9 9 15 17 13 1 2 4 10 12 16 18 21 24 27 2 4 10 12 16 18 21 24 7 15 19 25 17 22 19 22 25 7 15 19 25 17 22 19 22 15 1 8 6 7 4 11 5 2 15 1 8 6 7 4 11 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.8094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5526 173.9438 180.9334 176.8314 175.2801 180.974 170.8723 168.4365 172.409 177.952 179.5588 172.0831 178.3309 183.4604 178.4777 182.9151 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 3 3 3 24 24 24 2 2 2 3 3 3 10 10 12 12 2 11 20 2 8 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 5 14 14 4 4 28 28 6 6 6 16 16 16 10 21 18 18 18 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 22 22 22 22 22 22 22 22 7 7 7 7 7 7 22 22 22 22 22 22 15 15 15 15 8 8 8 20 20 20 25 25 25 19 19 19 19 25 25 25 25 25 25 19 19 19 19 17 17 17 17 22 22 22 22 22 22 20 20 25 25 25 25 25 25 25 25 8 11 20 8 11 20 18 23 27 18 23 27 16 28 16 28 25 25 25 19 19 19 12 26 27 20 21 20 21 8 26 27 8 26 27 10 20 10 20 6 18 6 18 23 24 27 23 24 27 7 7 8 12 26 8 12 26 8 12 128.6961 -119.0691 25.5812 15.1321 127.3669 -87.9827 102.1399 -130.4448 -10.0446 -7.2344 120.1808 -119.419 78.8844 -36.7244 -36.8062 -152.415 -52.7136 -174.8878 60.4132 73.7394 -30.4758 -145.5265 -59.5466 173.1607 51.1132 -121.1805 127.3792 -5.5549 -116.9952 123.4305 -103.2994 21.1908 7.7226 140.9926 -94.5171 -158.8182 92.6019 -43.5007 -152.0807 138.2059 22.9068 -103.951 140.7499 16.1131 135.4887 -116.6691 136.1612 -104.4632 3.379 21.9901 137.187 -108.6035 -14.7216 116.5283 116.9588 -149.1593 -17.9094 3.5192 97.401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241279155 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9053,-1.0788,-1.0289;-2.7848,-.417,-.3192;-2.6223,-1.9087,-.6315;2.1301,.2848,-.0624;.2075,-.3345,5.1402;1.6627,-1.9538,-3.3289;-2.1964,.8322,.848;-1.6709,1.3979,.2553;1.5569,.9474,.4948;.9757,.4074,1.184;-2.8127,1.4223,1.2943;.8902,1.3817,-.1333;.4248,.4524,4.629;1.376,.5508,4.7421;2.9547,-.628,-.8732;2.3455,-1.1482,-1.463;1.2824,-1.9635,-2.4449;.4969,-1.379,-2.5063;.0558,-.2872,2.052;-.8131,.0679,1.7755;.1831,.0003,2.9867;-.8535,-.2533,-2.5316;-1.1643,-.0707,-3.4249;-1.6377,-.6078,-2.0383;-.3128,1.8775,-1.0085;-.1831,2.6914,-1.5069;-.4915,1.1624,-1.6686;3.3471,-1.2757,-.2772; 0.000000 0.977853 0.000000 0.962652 1.532719 0.000000 5.305510 4.971397 5.264997 0.000000 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5.306940 5.094014 2.015391 6.988270 2.143944 5.467374 5.056361 2.974369 3.362025 6.388835 3.207286 6.585147 6.506192 0.994773 0.000000 4.508237 4.842765 4.305577 3.383708 7.832116 0.962390 5.546249 5.226029 4.146149 4.345567 6.497241 4.085011 7.524066 7.614662 2.655188 1.660975 0.000000 3.721202 4.059330 3.677588 3.377602 7.722895 1.538262 4.836757 4.476191 3.942417 4.127814 5.765794 3.661568 7.366918 7.552238 3.044954 2.135215 0.981057 0.000000 4.345885 3.702560 4.123427 3.016647 3.092263 5.857774 2.788403 3.008194 2.490454 1.442958 3.424080 2.873488 2.706304 3.111582 4.132416 4.282486 4.953416 4.707920 0.000000 3.681998 2.917365 3.601925 3.476635 3.538965 6.022591 1.832528 2.194545 2.833862 1.914438 2.462560 2.875930 3.134095 3.718346 4.657955 4.684444 5.131199 4.705665 0.978502 0.000000 5.179566 4.462315 4.960439 3.628875 2.179432 6.774574 3.305810 3.584900 2.999024 2.010948 3.722997 3.484692 1.720416 2.192609 4.793361 5.078966 5.879403 5.672237 0.986202 1.569695 0.000000 2.673895 2.941376 3.078910 3.910034 7.745251 3.139773 3.795235 3.340894 4.051107 4.193887 4.613460 3.386104 7.308002 7.650152 4.170466 3.489441 2.737510 1.758143 4.673076 4.319318 5.620616 0.000000 3.128620 3.520092 3.647921 4.720767 8.678214 3.398121 4.487515 3.994582 4.879117 5.103937 5.216962 4.143028 8.225803 8.575500 4.877249 4.162772 3.244901 2.305405 5.615303 5.214090 6.552046 0.963251 0.000000 1.687498 2.075476 2.154326 4.347097 7.416900 3.790766 3.273617 3.047041 4.363649 4.271334 4.075307 3.738647 7.059134 7.509959 4.737940 4.060679 3.245019 2.317343 4.438648 3.960062 5.379262 0.991976 1.560483 0.000000 3.932053 3.442420 4.450946 3.065897 6.555094 4.895473 2.843736 1.916036 2.573150 2.937439 3.429153 1.568128 5.861416 6.138537 4.119803 4.053204 4.400107 3.674721 3.766702 3.357899 4.442011 2.674450 3.218574 2.998728 0.000000 4.674770 4.223901 5.279867 3.637240 7.313801 5.320218 3.613205 2.644153 3.174313 3.714903 4.046202 2.180378 6.559865 6.786975 4.611536 4.597706 4.969468 4.246095 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1.776643 5.056087 4.647667 5.966446 0.000000 3.196967 3.609933 3.760363 4.917509 9.143892 3.518164 4.599531 4.083094 5.053077 5.363376 5.246986 4.277917 8.551678 8.959584 5.090413 4.354197 3.308473 2.352108 5.993953 5.537871 6.890069 0.965551 0.000000 1.739459 2.142373 2.272469 4.413325 7.893929 3.782789 3.364658 3.097271 4.443530 4.463038 4.092812 3.770785 7.397448 7.890762 4.793655 4.103994 3.198244 2.293431 4.779465 4.261668 5.696980 0.989274 1.563666 0.000000 3.876374 3.374587 4.481316 3.101559 6.628748 4.972723 2.792579 1.848126 2.597092 2.981831 3.362674 1.591536 5.864125 6.213222 4.202959 4.100483 4.370000 3.662761 3.865289 3.430883 4.491574 2.708918 3.305376 2.992988 0.000000 4.640285 4.169844 5.325397 3.710299 7.247180 5.492489 3.524529 2.545594 3.190935 3.721572 3.917684 2.207940 6.429148 6.734022 4.771557 4.722049 5.012673 4.290120 4.686871 4.259039 5.214189 3.249493 3.631257 3.661356 0.965472 0.000000 3.355748 3.092351 3.969668 3.295987 7.255251 4.230964 3.081807 2.265418 3.071695 3.444820 3.749562 2.137284 6.550425 6.915574 4.093391 3.763865 3.680467 2.864128 4.269719 3.831480 5.032416 1.738805 2.329748 2.154474 0.988530 1.572860 0.000000 6.190296 6.021121 5.957789 2.072472 6.708290 3.646247 5.937387 5.633819 3.039139 3.321673 6.846215 3.685437 6.175914 5.990466 0.965892 1.561347 3.130092 3.724083 4.238211 4.867760 4.851718 5.026481 5.828634 5.375244 4.969781 5.605525 4.885290 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4969,-2.6206,-1.2173;-.6093,-2.5464,-.8044;-1.388,-2.2854,-2.116;.1434,2.0498,.4819;5.3111,.0293,-1.0927;-3.7679,1.9751,-.8344;.8748,-2.2161,.1725;.465,-1.7716,.9433;.7876,1.3882,.9314;1.3502,.906,.2036;1.352,-2.978,.5244;.2406,.6702,1.3878;4.7988,.2624,-.3074;5.0359,1.181,-.1241;-.8403,3.0416,-.1385;-1.6139,2.5279,-.4853;-2.9182,1.5583,-1.024;-2.9199,.7181,-.5128;2.0919,.0772,-.7963;1.8117,-.826,-.5339;3.0603,.1272,-.6304;-2.7451,-.8075,.3806;-3.5677,-1.1665,.7366;-2.3865,-1.4949,-.2339;-.5459,-.595,1.948;-.7003,-.6346,2.9002;-1.4276,-.6607,1.5058;-.4436,3.4715,-.9071; 0.7946528 0.4847228 0.3685070 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 2.94210412e-01 -6.68162329e-02 8.47112427e-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 28 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 1 -0.001584578 0.000027834 -0.001763304 0.000344822 0.002240791 0.002584483 0.000116119 -0.003553241 0.000827779 -0.001407038 0.002065502 0.001721562 -0.001634037 -0.002415317 0.002287788 0.001527322 -0.001001956 -0.003010123 0.000289336 -0.002428945 0.000075691 0.002548088 0.002080436 -0.002351875 0.000071003 0.000469391 -0.000173937 0.001500974 0.001288928 -0.001933812 -0.001991605 0.001188733 0.001630171 0.000922295 -0.000621130 0.001009986 -0.001432628 0.001409229 -0.000871254 0.003641199 0.001278949 0.000574330 0.001674499 -0.000310283 -0.001168924 0.000004252 -0.000069189 -0.000292445 0.000346302 -0.001641956 0.001514925 -0.002732380 0.001868306 -0.000105927 -0.000503648 -0.002012958 0.001072298 -0.002054054 0.000436628 -0.000757652 -0.000105597 -0.000355708 0.000363828 0.001012734 -0.000534347 0.000359993 -0.000545563 0.000407091 -0.002585802 -0.000153712 0.000057306 -0.000207478 -0.001521848 0.000262502 0.001579965 0.000148850 0.002209144 -0.000778279 -0.000328399 -0.000782727 -0.000986228 0.001847293 -0.001563012 0.001384242 0.003641199 0.001489388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766497961853 -688.766558461820 -0.000060499967 -688.766558642862 -0.000000181042 -688.766559088023 -0.000000445161 -688.766559106036 -0.000000018013 -688.766559106199 -0.000000000163 -688.766559106418 -0.000000000219 -688.766559106 7 6.863521464247e+02 -2.791301863088e+03 8.279241799489e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT18209.700S Tue Aug 1 12:32:57 2023 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 28 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 H -0.697108 0.398548 0.304778 0.565538 0.326719 0.320089 -0.696934 0.372809 -0.755772 0.529779 0.347356 0.477984 -0.638808 0.325119 -0.769342 0.465739 -0.740733 0.427776 -0.851402 0.411292 0.483118 -0.771724 0.334911 0.462773 -0.752933 0.365992 0.424039 0.330399 1.00000 -19.17337 -19.14300 -19.14112 -19.13807 -19.13598 -19.13562 -19.12864 -19.12846 -19.12776 -1.07843 -1.03720 -1.03165 -1.02826 -1.02539 -1.02114 -1.01370 -1.00822 -1.00561 -0.57764 -0.57033 -0.55934 -0.54700 -0.54297 -0.54207 -0.54130 -0.53842 -0.53519 -0.53137 -0.44914 -0.43681 -0.42798 -0.41991 -0.41099 -0.40568 -0.39495 -0.38954 -0.38004 -0.34603 -0.33913 -0.33688 -0.33628 -0.33468 -0.33067 -0.32862 -0.32653 0.00047 0.02664 0.03709 0.05032 0.05560 0.07345 0.08756 0.09419 0.10001 0.10609 0.11284 0.11826 0.12742 0.13273 0.14482 0.14688 0.14816 0.15323 0.15834 0.16509 0.17249 0.17959 0.18410 0.19052 0.19911 0.20409 0.20873 0.21517 0.21904 0.22436 0.22949 0.23709 0.24277 0.25271 0.25728 0.26072 0.26486 0.26711 0.27519 0.28130 0.28705 0.28902 0.29666 0.30236 0.31519 0.31887 0.33037 0.34918 0.35239 0.39028 0.39826 0.41267 0.44271 0.46215 0.47089 0.48644 0.49382 0.49625 0.51157 0.51827 0.52948 0.53930 0.55406 0.56357 0.58030 0.58181 0.59899 0.61045 0.61460 0.63092 0.64483 0.65780 0.66286 0.68777 0.91717 0.92904 0.93629 0.94547 0.95110 0.95360 0.96801 0.97811 0.98785 0.99921 1.00309 1.01101 1.01667 1.02369 1.03337 1.04619 1.05080 1.06217 1.07216 1.07900 1.09026 1.09527 1.10928 1.12028 1.12562 1.14686 1.15954 1.19033 1.20127 1.23508 1.24314 1.26380 1.27288 1.28062 1.28542 1.28957 1.29696 1.31145 1.31664 1.33662 1.34126 1.36280 1.36577 1.38223 1.40216 1.40924 1.41019 1.41897 1.43568 1.46715 1.47924 1.50339 1.51651 1.54557 1.56239 1.57464 1.58714 1.60849 1.61054 1.61894 1.64325 1.64514 1.65537 1.69251 1.69627 1.71096 1.73447 1.76389 1.78935 1.81976 1.83490 1.88256 1.90032 1.96860 2.00704 2.01274 2.02229 2.03093 2.03830 2.05008 2.08474 2.15049 2.21502 2.22970 2.25408 2.26261 2.31571 2.32356 2.34104 2.36479 2.39572 2.41143 2.43780 2.54999 2.55805 2.56066 2.57564 2.58603 2.60327 2.61094 2.61800 2.69173 2.69883 2.70180 2.72635 2.74974 2.76523 2.78152 2.78989 2.82644 2.83723 2.86210 3.06774 3.07974 3.08647 3.09493 3.10253 3.10765 3.11644 3.12043 3.12625 3.13548 3.14690 3.15038 3.16864 3.18703 3.18904 3.20592 3.27101 3.28460 3.28770 3.29249 3.29856 3.30727 3.31476 3.32397 3.33122 3.36108 3.50866 3.65056 3.66906 3.67402 3.69501 3.71722 3.72522 3.73250 3.74963 3.85329 3.87050 3.88019 3.89907 3.90193 3.90675 3.91698 3.92732 3.93857 3.94839 4.95460 4.96939 4.98224 4.98944 4.99980 5.01657 5.05361 5.07675 5.13368 5.35757 5.37060 5.37535 5.39414 5.40535 5.42660 5.45980 5.48467 5.59025 5.64015 5.64465 5.64821 5.65319 5.65932 5.68157 5.70360 5.73894 5.77390 49.84453 49.85942 49.87875 49.89240 49.89898 49.91423 49.91691 49.92481 49.95290 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 28 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 H -0.723042 0.409815 0.313191 0.558674 0.329498 0.325242 -0.704259 0.384774 -0.734296 0.536992 0.340472 0.485747 -0.649517 0.326704 -0.758951 0.451970 -0.745196 0.419058 -0.845658 0.409690 0.467874 -0.753010 0.340158 0.443960 -0.746541 0.370626 0.416043 0.329981 1.00000 4.19999074e-01 -2.21676895e-01 1.00558231e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0675 -0.5634 2.5559 2.8266 -6.0799 -47.1078 -46.3399 2.3662 -13.3474 -10.0828 27.0960 -13.9319 -13.1640 2.3662 -13.3474 -10.0828 75.8590 12.0715 29.5534 30.7387 43.9556 -31.1917 -3.8631 -18.4773 -9.2433 5.5309 -634.6794 -1087.7554 -258.6286 161.5604 -334.6993 -84.0275 -147.5450 -43.4752 -1.2279 -392.5235 -351.0109 -223.6209 -34.7026 1.9180 16.9837 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7665591 3.49E-9 6.378E-6 -12.3302578,-10.490718,22.8209758,-7.0019579,3.7218071,-2.8097144 C01 [X(H19O9)] -0.0531085 1.0948237 0.1878198 -0.000000937 -0.000010583 0.000009842 0.000005312 -0.000007575 -0.000004011 0.000003183 -0.000005250 0.000001336 -0.000006158 0.000008880 -0.000003118 0.000007666 -0.000005859 -0.000002038 0.000001585 0.000008682 -0.000003564 -0.000012648 -0.000011597 0.000009099 -0.000006673 0.000003743 -0.000007163 -0.000005516 0.000003206 -0.000008064 -0.000000714 0.000003098 -0.000001031 0.000003790 -0.000004286 0.000010182 0.000006299 0.000004722 0.000007318 0.000004702 0.000002062 0.000002404 0.000007047 -0.000000370 -0.000003785 0.000010674 0.000008299 -0.000002228 -0.000008417 0.000006186 -0.000011359 -0.000000661 0.000003442 -0.000001834 0.000006242 0.000002719 0.000003533 0.000002797 0.000000556 0.000005797 0.000014166 -0.000006209 -0.000004298 0.000004783 -0.000004519 0.000002574 -0.000009629 -0.000000883 -0.000001516 -0.000007221 0.000003496 0.000004463 0.000003249 0.000000798 0.000000972 -0.000006790 -0.000016145 -0.000002687 -0.000009253 0.000001532 0.000007785 -0.000010613 0.000001430 -0.000001066 0.000003737 0.000010424 -0.000007543 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8445,-1.1152,-1.1195;-2.6641,-.5339,-.3491;-2.6352,-2.0082,-.8185;2.1025,.1774,-.0025;.1623,.0969,5.4286;1.6286,-1.9372,-3.5153;-2.1179,.6832,.87;-1.5911,1.2693,.2881;1.5476,.8517,.5381;.998,.3462,1.26;-2.7949,1.2419,1.272;.8732,1.2802,-.0822;.4766,.7065,4.748;1.4234,.7965,4.9183;2.9408,-.7858,-.8424;2.3417,-1.2121,-1.5071;1.2359,-1.8709,-2.6361;.4782,-1.2517,-2.7349;.0769,-.33,2.2248;-.7937,-.0022,1.912;.2025,.0345,3.1299;-.893,-.122,-2.7331;-1.2417,.0951,-3.6069;-1.6403,-.532,-2.231;-.3402,1.8387,-.9475;-.2522,2.7288,-1.3111;-.5161,1.2292,-1.7056;3.2779,-1.5047,-.2923; Gaussian 16 GINC-CIBELES2-007 LAMSABHI Optimization basicity/ CONF155 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8445,-1.1152,-1.1195;-2.6641,-.5339,-.3491;-2.6352,-2.0082,-.8185;2.1025,.1774,-.0025;.1623,.0969,5.4286;1.6286,-1.9372,-3.5153;-2.1179,.6832,.87;-1.5911,1.2693,.2881;1.5476,.8517,.5381;.998,.3462,1.26;-2.7949,1.2419,1.272;.8732,1.2802,-.0822;.4766,.7065,4.748;1.4234,.7965,4.9183;2.9408,-.7858,-.8424;2.3417,-1.2121,-1.5071;1.2359,-1.8709,-2.6361;.4782,-1.2517,-2.7349;.0769,-.33,2.2248;-.7937,-.0022,1.912;.2025,.0345,3.1299;-.893,-.122,-2.7331;-1.2417,.0951,-3.6069;-1.6403,-.532,-2.231;-.3402,1.8387,-.9475;-.2522,2.7288,-1.3111;-.5161,1.2292,-1.7056;3.2779,-1.5047,-.2923; Optimization basicity/ CONF155 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 28 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 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 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 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 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/basicity/water/CONF155/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 24 7 9 15 13 17 8 11 20 25 10 12 19 25 14 21 16 28 17 18 22 20 21 23 24 27 26 27 0.9817 0.9653 1.7395 1.8072 1.0271 1.5284 0.9662 0.9652 0.9796 0.9655 1.819 1.8481 1.0386 1.0115 1.4955 1.5915 0.9662 1.7735 0.9912 0.9659 1.7122 0.9835 1.7766 0.9815 0.9838 0.9656 0.9893 1.7388 0.9655 0.9885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 6 6 16 10 10 20 7 18 18 18 23 23 24 8 8 8 12 12 26 1 1 1 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 25 25 25 3 24 24 8 11 20 11 20 20 25 10 12 12 14 21 21 16 28 28 16 18 18 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 105.2652 100.1221 111.0546 99.4849 117.302 110.6556 106.1449 100.0364 119.3397 160.9817 109.4009 108.3908 106.2395 104.6815 110.6922 110.3413 107.939 110.3345 105.8298 111.3621 105.3776 108.7613 100.9364 110.3243 106.4178 162.58 114.8842 108.6603 109.1159 106.2349 116.0006 100.7153 92.5495 126.6928 101.6744 117.3078 109.6441 107.2036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 9 15 17 13 1 22 1 9 9 9 15 17 13 1 22 2 4 10 12 16 18 21 24 27 2 4 10 12 16 18 21 24 27 7 15 19 25 17 22 19 22 25 7 15 19 25 17 22 19 22 25 15 1 8 6 7 4 11 5 2 15 1 8 6 7 4 11 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.8094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5526 173.9438 180.9334 176.8314 175.2801 180.974 170.8723 168.4365 172.409 177.952 179.5588 172.0831 178.3309 183.4604 178.4777 182.9151 172.1139 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 3 3 3 24 24 24 2 2 2 3 3 3 10 10 12 12 2 11 20 2 8 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 5 14 14 4 4 28 28 6 6 6 16 16 16 10 21 18 18 18 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 22 22 22 22 22 22 22 22 22 7 7 7 7 7 7 22 22 22 22 22 22 15 15 15 15 8 8 8 20 20 20 25 25 25 19 19 19 19 25 25 25 25 25 25 19 19 19 19 17 17 17 17 22 22 22 22 22 22 20 20 25 25 25 25 25 25 25 25 25 8 11 20 8 11 20 18 23 27 18 23 27 16 28 16 28 25 25 25 19 19 19 12 26 27 20 21 20 21 8 26 27 8 26 27 10 20 10 20 6 18 6 18 23 24 27 23 24 27 7 7 8 12 26 8 12 26 8 12 26 128.6961 -119.0691 25.5812 15.1321 127.3669 -87.9827 102.1399 -130.4448 -10.0446 -7.2344 120.1808 -119.419 78.8844 -36.7244 -36.8062 -152.415 -52.7136 -174.8878 60.4132 73.7394 -30.4758 -145.5265 -59.5466 173.1607 51.1132 -121.1805 127.3792 -5.5549 -116.9952 123.4305 -103.2994 21.1908 7.7226 140.9926 -94.5171 -158.8182 92.6019 -43.5007 -152.0807 138.2059 22.9068 -103.951 140.7499 16.1131 135.4887 -116.6691 136.1612 -104.4632 3.379 21.9901 137.187 -108.6035 -14.7216 116.5283 116.9588 -149.1593 -17.9094 3.5192 97.401 -131.349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00029 0.00043 0.00052 0.00115 0.00126 0.00158 0.00181 0.00219 0.00267 0.00334 0.00349 0.00400 0.00472 0.00571 0.00585 0.00619 0.00686 0.00721 0.00771 0.00799 0.00950 0.00980 0.01033 0.01085 0.01121 0.01210 0.01230 0.01295 0.01370 0.01392 0.01437 0.01509 0.01550 0.01622 0.01671 0.01682 0.01737 0.01895 0.01935 0.01990 0.02093 0.02199 0.02363 0.02468 0.02548 0.03178 0.03200 0.03445 0.03917 0.04728 0.04989 0.05217 0.05602 0.05925 0.06359 0.06635 0.06980 0.08242 0.30288 0.33507 0.34863 0.40784 0.41121 0.43121 0.44771 0.45256 0.45662 0.46023 0.46209 0.52310 0.52421 0.52549 0.52578 0.52594 0.52611 0.52674 0.52680 Angle between quadratic step and forces= 70.23 degrees. 1 2 0.00098774 0.00000093 0.00000072 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 1.85521 1.82423 3.28710 3.41505 1.94087 2.88835 1.82581 1.82404 1.85121 1.82456 3.43745 3.49245 1.96268 1.91151 2.82612 3.00757 1.82582 3.35137 1.87314 1.82527 3.23550 1.85845 3.35737 1.85470 1.85912 1.82463 1.86946 3.28586 1.82448 1.86805 1.83722 1.74746 1.93827 1.73634 2.04731 1.93131 1.85258 1.74596 2.08287 2.80966 1.90941 1.89178 1.85423 1.82704 1.93194 1.92582 1.88389 1.92570 1.84708 1.94364 1.83919 1.89824 1.76167 1.92552 1.85734 2.83756 2.00511 1.89648 1.90443 1.85415 2.02459 1.75781 1.61529 2.21121 1.77455 2.04741 1.91365 1.87106 3.01609 3.15124 3.03589 3.15788 3.08629 3.05921 3.15859 2.98228 2.93977 3.00911 3.10585 3.13389 3.00342 3.11246 3.20199 3.11502 3.19247 3.00395 2.24617 -2.07815 0.44648 0.26411 2.22297 -1.53559 1.78268 -2.27669 -0.17531 -0.12626 2.09755 -2.08426 1.37679 -0.64096 -0.64239 -2.66014 -0.92003 -3.05237 1.05441 1.28700 -0.53190 -2.53992 -1.03928 3.02222 0.89209 -2.11500 2.22319 -0.09695 -2.04195 2.15427 -1.80291 0.36985 0.13478 2.46079 -1.64963 -2.77190 1.61621 -0.75923 -2.65431 2.41215 0.39980 -1.81429 2.45655 0.28123 2.36472 -2.03626 2.37646 -1.82323 0.05898 0.38380 2.39436 -1.89549 -0.25694 2.03380 2.04132 -2.60332 -0.31258 0.06142 1.69997 -2.29247 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00031 0.00038 -0.00002 0.00012 0.00000 0.00001 0.00005 0.00000 0.00040 -0.00049 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00014 -0.00003 0.00039 -0.00001 0.00001 -0.00000 -0.00003 -0.00036 -0.00000 0.00002 -0.00002 -0.00006 -0.00005 -0.00048 0.00098 0.00094 -0.00005 -0.00033 -0.00129 0.00004 -0.00000 -0.00009 -0.00008 -0.00001 -0.00047 -0.00044 -0.00030 0.00000 -0.00001 -0.00037 -0.00005 0.00002 -0.00012 0.00023 0.00000 0.00079 0.00079 0.00012 -0.00059 0.00005 -0.00037 -0.00005 0.00046 -0.00079 0.00007 -0.00016 0.00057 0.00004 -0.00017 -0.00013 -0.00023 -0.00024 0.00008 0.00036 0.00008 -0.00025 0.00005 0.00026 -0.00011 -0.00010 -0.00014 0.00007 -0.00008 0.00007 -0.00013 -0.00001 0.00062 0.00064 0.00100 0.00072 0.00074 0.00110 -0.00118 -0.00006 -0.00047 -0.00108 0.00004 -0.00037 -0.00080 -0.00061 -0.00061 -0.00043 -0.00184 -0.00269 -0.00107 0.00118 0.00159 0.00248 0.00047 0.00074 0.00118 0.00060 0.00061 0.00038 0.00039 -0.00007 -0.00078 -0.00033 0.00008 -0.00064 -0.00019 0.00026 0.00026 -0.00030 -0.00030 0.00113 0.00135 0.00098 0.00120 -0.00166 -0.00104 -0.00124 -0.00207 -0.00145 -0.00165 -0.00127 -0.00106 0.00070 0.00127 0.00165 0.00056 0.00113 0.00151 0.00065 0.00122 0.00160 -0.00003 -0.00000 0.00031 0.00038 -0.00002 0.00012 0.00000 0.00001 0.00005 0.00000 0.00040 -0.00049 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00014 -0.00003 0.00039 -0.00001 0.00001 -0.00000 -0.00003 -0.00036 -0.00000 0.00002 -0.00002 -0.00006 -0.00005 -0.00048 0.00098 0.00094 -0.00005 -0.00033 -0.00129 0.00004 -0.00000 -0.00009 -0.00008 -0.00001 -0.00047 -0.00044 -0.00030 0.00000 -0.00001 -0.00037 -0.00005 0.00002 -0.00012 0.00023 0.00000 0.00079 0.00079 0.00012 -0.00059 0.00005 -0.00037 -0.00005 0.00046 -0.00079 0.00007 -0.00016 0.00057 0.00004 -0.00017 -0.00013 -0.00023 -0.00024 0.00008 0.00036 0.00008 -0.00025 0.00005 0.00026 -0.00011 -0.00010 -0.00014 0.00007 -0.00008 0.00007 -0.00013 -0.00001 0.00062 0.00064 0.00100 0.00072 0.00074 0.00110 -0.00118 -0.00006 -0.00047 -0.00108 0.00004 -0.00037 -0.00080 -0.00061 -0.00062 -0.00043 -0.00184 -0.00269 -0.00107 0.00118 0.00159 0.00248 0.00047 0.00074 0.00118 0.00060 0.00061 0.00038 0.00039 -0.00007 -0.00078 -0.00033 0.00008 -0.00064 -0.00019 0.00026 0.00026 -0.00030 -0.00030 0.00113 0.00135 0.00098 0.00120 -0.00166 -0.00104 -0.00124 -0.00207 -0.00145 -0.00165 -0.00127 -0.00106 0.00070 0.00127 0.00165 0.00056 0.00113 0.00151 0.00065 0.00122 0.00160 1.85518 1.82423 3.28741 3.41544 1.94085 2.88847 1.82582 1.82404 1.85126 1.82456 3.43785 3.49196 1.96267 1.91149 2.82613 3.00755 1.82583 3.35135 1.87317 1.82527 3.23536 1.85842 3.35776 1.85469 1.85913 1.82462 1.86942 3.28551 1.82448 1.86807 1.83721 1.74740 1.93821 1.73586 2.04828 1.93224 1.85253 1.74563 2.08158 2.80970 1.90940 1.89169 1.85415 1.82703 1.93147 1.92538 1.88359 1.92570 1.84707 1.94327 1.83914 1.89826 1.76155 1.92575 1.85734 2.83835 2.00590 1.89659 1.90384 1.85420 2.02422 1.75777 1.61576 2.21042 1.77462 2.04725 1.91422 1.87110 3.01593 3.15111 3.03566 3.15764 3.08637 3.05957 3.15867 2.98203 2.93982 3.00937 3.10574 3.13379 3.00328 3.11253 3.20190 3.11509 3.19234 3.00394 2.24679 -2.07751 0.44748 0.26482 2.22371 -1.53449 1.78150 -2.27675 -0.17578 -0.12734 2.09759 -2.08463 1.37599 -0.64158 -0.64300 -2.66057 -0.92187 -3.05506 1.05334 1.28817 -0.53031 -2.53744 -1.03881 3.02297 0.89327 -2.11439 2.22380 -0.09657 -2.04156 2.15420 -1.80370 0.36952 0.13486 2.46015 -1.64982 -2.77164 1.61647 -0.75954 -2.65461 2.41328 0.40115 -1.81330 2.45775 0.27957 2.36369 -2.03750 2.37439 -1.82467 0.05733 0.38253 2.39330 -1.89479 -0.25567 2.03545 2.04188 -2.60219 -0.31107 0.06207 1.70119 -2.29087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.003807 0.000988 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.266817e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.2700218524 28 28 28 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) -0.0235117297 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981735 0.000000 0.965342 1.547491 0.000000 5.233591 4.831829 5.280899 0.000000 7.306624 6.462872 7.161256 5.767804 0.000000 5.140450 5.515577 5.045545 4.127467 9.288768 0.000000 2.778452 1.807168 3.219007 4.339174 5.130667 6.335096 0.000000 3.039383 2.192937 3.613410 3.862572 5.556413 5.925755 0.979620 0.000000 5.089814 4.521683 5.245462 1.027065 5.138632 4.920868 3.684317 3.176230 0.000000 4.749943 4.095741 4.802424 1.685892 4.258845 5.330589 3.158233 2.915546 1.038604 0.000000 3.358190 2.408055 3.867701 5.171267 5.228150 7.252095 0.965515 1.554956 4.421331 3.897282 0.000000 4.542542 3.984333 4.864599 1.653359 5.681075 4.765342 3.195277 2.492035 1.011528 1.639964 3.910307 0.000000 6.983963 6.114260 6.931041 5.048870 0.966178 8.752108 4.665983 4.948093 4.346453 3.545166 4.803411 4.880368 0.000000 7.637037 6.798843 7.566366 5.005910 1.529770 8.868025 5.379851 5.545288 4.382339 3.710426 5.593626 5.053942 0.966184 0.000000 5.801296 5.632278 5.708469 1.528447 6.915558 3.192507 5.539046 5.103001 2.555114 3.078344 6.440620 3.020189 6.289083 6.163811 0.000000 5.201561 5.182619 5.086972 2.062027 7.386984 2.251029 5.397309 4.984767 3.012167 3.448317 6.334912 3.224696 6.803441 6.794442 0.991225 0.000000 4.418184 4.714625 4.278701 3.447073 8.370418 0.965238 5.483012 5.138463 4.193487 4.489046 6.419506 4.072243 7.857789 8.013715 2.702153 1.712153 0.000000 3.697098 4.010186 3.733361 3.485215 8.280192 1.549938 4.845503 4.447084 4.034941 4.333922 5.743441 3.688289 7.734951 7.978790 3.140581 2.231986 0.983450 0.000000 4.509387 3.765589 4.408288 3.053084 3.233266 6.159511 2.771090 3.015110 2.530679 1.495516 3.409702 2.923903 2.757003 3.215204 4.221101 4.453616 5.229298 5.060554 0.000000 3.825449 2.982259 3.856264 3.476426 3.645575 6.250430 1.819020 2.211240 2.845768 1.938240 2.441755 2.898280 3.187344 3.819905 4.706159 4.794316 5.319448 4.977261 0.981463 0.000000 5.353727 4.543560 5.273953 3.666372 2.299911 7.076738 3.303303 3.580142 3.032230 2.055846 3.727450 3.509871 1.773466 2.295638 4.893952 5.256646 6.159945 6.010519 0.983806 1.573836 0.000000 2.720030 2.998314 3.202920 4.064247 8.232500 3.203950 3.889818 3.398612 4.195809 4.442904 4.638768 3.480276 7.650435 8.046933 4.325893 3.626927 2.756815 1.776643 5.056087 4.647667 5.966446 0.000000 3.196967 3.609933 3.760363 4.917509 9.143892 3.518164 4.599531 4.083094 5.053077 5.363376 5.246986 4.277917 8.551678 8.959584 5.090413 4.354197 3.308473 2.352108 5.993953 5.537871 6.890069 0.965551 0.000000 1.739459 2.142373 2.272469 4.413325 7.893929 3.782789 3.364658 3.097271 4.443530 4.463038 4.092812 3.770785 7.397448 7.890762 4.793655 4.103994 3.198244 2.293431 4.779465 4.261668 5.696980 0.989274 1.563666 0.000000 3.876374 3.374587 4.481316 3.101559 6.628748 4.972723 2.792579 1.848126 2.597092 2.981831 3.362674 1.591536 5.864125 6.213222 4.202959 4.100483 4.370000 3.662761 3.865289 3.430883 4.491574 2.708918 3.305376 2.992988 0.000000 4.640285 4.169844 5.325397 3.710299 7.247180 5.492489 3.524529 2.545594 3.190935 3.721572 3.917684 2.207940 6.429148 6.734022 4.771557 4.722049 5.012673 4.290120 4.686871 4.259039 5.214189 3.249493 3.631257 3.661356 0.965472 0.000000 3.355748 3.092351 3.969668 3.295987 7.255251 4.230964 3.081807 2.265418 3.071695 3.444820 3.749562 2.137284 6.550425 6.915574 4.093391 3.763865 3.680467 2.864128 4.269719 3.831480 5.032416 1.738805 2.329748 2.154474 0.988530 1.572860 0.000000 6.190296 6.021121 5.957789 2.072472 6.708290 3.646247 5.937387 5.633819 3.039139 3.321673 6.846215 3.685437 6.175914 5.990466 0.965892 1.561347 3.130092 3.724083 4.238211 4.867760 4.851718 5.026481 5.828634 5.375244 4.969781 5.605525 4.885290 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4969,-2.6206,-1.2173;-.6093,-2.5464,-.8044;-1.388,-2.2854,-2.116;.1434,2.0498,.4819;5.3111,.0293,-1.0927;-3.7679,1.9751,-.8344;.8748,-2.2161,.1725;.465,-1.7716,.9433;.7876,1.3882,.9314;1.3502,.906,.2036;1.352,-2.978,.5244;.2406,.6702,1.3878;4.7988,.2624,-.3074;5.0359,1.181,-.1241;-.8403,3.0416,-.1385;-1.6139,2.5279,-.4853;-2.9182,1.5583,-1.024;-2.9199,.7181,-.5128;2.0919,.0772,-.7963;1.8117,-.826,-.5339;3.0603,.1272,-.6304;-2.7451,-.8075,.3806;-3.5677,-1.1665,.7366;-2.3865,-1.4949,-.2339;-.5459,-.595,1.948;-.7003,-.6346,2.9002;-1.4276,-.6607,1.5058;-.4436,3.4715,-.9071; 0.7946528 0.4847228 0.3685070 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= 312 RedAO= T EigKep= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766559106419 -688.766559106 1 6.863521594503e+02 -2.791301865742e+03 8.279241695772e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.65D+01 1.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.27D+00 1.50D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.17D-02 9.55D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.16D-05 5.30D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.54D-08 2.17D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.70D-11 5.67D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.87D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.339 -0.843 95.165 -0.290 -0.411 91.259 91.231 -0.577 88.330 -1.121 -0.780 86.192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4276.700S Tue Aug 1 12:41:54 2023 -19.17337 -19.14300 -19.14112 -19.13808 -19.13598 -19.13562 -19.12864 -19.12846 -19.12776 -1.07843 -1.03720 -1.03165 -1.02826 -1.02539 -1.02114 -1.01370 -1.00822 -1.00561 -0.57764 -0.57033 -0.55934 -0.54700 -0.54297 -0.54207 -0.54130 -0.53842 -0.53519 -0.53137 -0.44914 -0.43681 -0.42798 -0.41991 -0.41099 -0.40568 -0.39495 -0.38954 -0.38004 -0.34603 -0.33913 -0.33688 -0.33628 -0.33468 -0.33067 -0.32862 -0.32653 0.00047 0.02664 0.03709 0.05032 0.05560 0.07345 0.08756 0.09419 0.10001 0.10609 0.11284 0.11826 0.12742 0.13273 0.14482 0.14688 0.14816 0.15323 0.15834 0.16509 0.17249 0.17959 0.18410 0.19052 0.19911 0.20409 0.20873 0.21517 0.21904 0.22436 0.22949 0.23709 0.24277 0.25271 0.25728 0.26072 0.26486 0.26711 0.27519 0.28130 0.28705 0.28902 0.29666 0.30236 0.31519 0.31887 0.33037 0.34918 0.35239 0.39028 0.39826 0.41267 0.44271 0.46215 0.47089 0.48644 0.49382 0.49625 0.51157 0.51827 0.52948 0.53930 0.55406 0.56357 0.58030 0.58181 0.59899 0.61045 0.61460 0.63092 0.64483 0.65780 0.66286 0.68777 0.91717 0.92904 0.93629 0.94547 0.95110 0.95360 0.96801 0.97811 0.98785 0.99921 1.00309 1.01101 1.01667 1.02369 1.03337 1.04619 1.05080 1.06217 1.07216 1.07900 1.09026 1.09527 1.10928 1.12028 1.12562 1.14686 1.15954 1.19033 1.20127 1.23508 1.24314 1.26380 1.27288 1.28062 1.28542 1.28957 1.29696 1.31145 1.31664 1.33662 1.34126 1.36280 1.36577 1.38223 1.40216 1.40924 1.41019 1.41897 1.43568 1.46715 1.47924 1.50339 1.51651 1.54557 1.56239 1.57464 1.58714 1.60849 1.61054 1.61894 1.64325 1.64514 1.65537 1.69251 1.69627 1.71096 1.73447 1.76389 1.78935 1.81976 1.83490 1.88256 1.90031 1.96860 2.00704 2.01274 2.02229 2.03093 2.03830 2.05008 2.08474 2.15049 2.21502 2.22970 2.25408 2.26261 2.31571 2.32356 2.34104 2.36479 2.39572 2.41143 2.43780 2.54999 2.55805 2.56066 2.57564 2.58603 2.60327 2.61094 2.61800 2.69173 2.69883 2.70180 2.72635 2.74974 2.76523 2.78152 2.78989 2.82644 2.83723 2.86210 3.06774 3.07974 3.08647 3.09493 3.10253 3.10765 3.11644 3.12043 3.12625 3.13548 3.14690 3.15038 3.16864 3.18703 3.18904 3.20592 3.27101 3.28460 3.28770 3.29249 3.29856 3.30727 3.31476 3.32397 3.33122 3.36108 3.50866 3.65056 3.66906 3.67402 3.69501 3.71722 3.72522 3.73250 3.74963 3.85329 3.87050 3.88019 3.89907 3.90193 3.90675 3.91698 3.92732 3.93857 3.94839 4.95460 4.96939 4.98224 4.98944 4.99980 5.01657 5.05361 5.07674 5.13368 5.35757 5.37060 5.37535 5.39414 5.40535 5.42660 5.45980 5.48467 5.59025 5.64015 5.64465 5.64821 5.65319 5.65932 5.68157 5.70360 5.73894 5.77390 49.84453 49.85942 49.87875 49.89240 49.89898 49.91423 49.91691 49.92481 49.95290 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 28 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 H -0.723042 0.409815 0.313192 0.558674 0.329499 0.325243 -0.704259 0.384774 -0.734297 0.536992 0.340472 0.485747 -0.649518 0.326704 -0.758951 0.451970 -0.745197 0.419058 -0.845658 0.409690 0.467874 -0.753010 0.340158 0.443960 -0.746542 0.370626 0.416043 0.329981 1.00000 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 -0.000036 0.020988 0.847116 0.006685 0.023001 -0.000896 0.031907 0.031108 0.040128 1.00000 4.19998773e-01 -2.21676517e-01 1.00558249e+00 9.83388955e+01 -8.43311012e-01 9.51649519e+01 -2.89741946e-01 -4.11401637e-01 9.12588906e+01 -10.6534 -1.2195 -0.0014 -0.0010 0.0006 9.9106 18.2613 24.7680 38.7840 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 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4584 22.7650 38.7289 41.2851 44.1263 62.9206 72.8730 83.1072 97.6575 119.8238 155.0660 179.6940 185.7195 193.3296 206.1324 213.0271 225.2612 232.5039 248.0989 263.1301 269.0239 283.6479 287.7414 295.2327 304.9075 310.3473 315.7088 329.3898 345.1993 356.6503 415.2567 424.7772 441.8728 503.1050 507.4846 555.1720 578.2528 623.0127 692.2125 718.2267 740.2040 750.3433 763.5707 842.3816 889.8268 907.1473 974.5471 998.8088 1338.5330 1591.7179 1596.1713 1602.0590 1607.1841 1613.6843 1619.7515 1627.3258 1635.4869 1725.9322 1742.0578 2361.7945 2608.8796 2912.3026 3266.3468 3282.8988 3341.3941 3418.8199 3440.6894 3459.3968 3472.8751 3537.3180 3778.1227 3818.6325 3824.3731 3826.5080 3828.4071 3829.2277 3830.3733 3856.0586 5.0637 5.1561 5.2556 5.1850 5.4444 6.2197 5.4174 5.9503 6.3705 6.5336 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7665591 3.028E-9 6.37E-6 0.2312798 0.2544206 -688.5121385 -688.5111943 -688.5886005 -12.3302566,-10.4907237,22.8209803,-7.0019565,3.7218077,-2.8097191 C01 [X(H19O9)] -0.0531081 1.0948237 0.1878194 -0.9925903 -0.1631987 0.1571585 -0.1719421 -0.9124181 -0.1271937 0.1668559 -0.1535963 -0.9506276 0.4448775 0.0944949 0.0577055 0.1090932 0.6705486 0.3274708 0.0683304 0.2916276 0.6234394 0.4198953 0.0378469 -0.0261866 0.022789 0.352459 0.0194425 -0.0309564 0.0751911 0.329934 0.8355377 -0.4662895 -0.3891564 -0.477447 0.905908 0.4668003 -0.382115 0.4434813 0.7031685 0.3970755 0.0143187 -0.0528542 -0.0083447 0.3970126 0.0555685 -0.0151409 0.061787 0.3464655 0.3935153 0.0209237 -0.0272115 0.0157057 0.4194346 0.0540941 0.0192864 0.0162196 0.2876616 -1.0241067 -0.08806 -0.0678691 -0.111992 -0.7988685 0.003491 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-0.000009245 0.000001574 0.000007774 -0.000010622 0.000001384 -0.000001102 0.000003709 0.000010492 -0.000007612 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8445,-1.1152,-1.1195;-2.6641,-.5339,-.3491;-2.6352,-2.0082,-.8185;2.1025,.1774,-.0025;.1623,.0969,5.4286;1.6286,-1.9372,-3.5153;-2.1179,.6832,.87;-1.5911,1.2693,.2881;1.5476,.8517,.5381;.998,.3462,1.26;-2.7949,1.2419,1.272;.8732,1.2802,-.0822;.4766,.7065,4.748;1.4234,.7965,4.9183;2.9408,-.7858,-.8424;2.3417,-1.2121,-1.5071;1.2359,-1.8709,-2.6361;.4782,-1.2517,-2.7349;.0769,-.33,2.2248;-.7937,-.0022,1.912;.2025,.0345,3.1299;-.893,-.122,-2.7331;-1.2417,.0951,-3.6069;-1.6403,-.532,-2.231;-.3402,1.8387,-.9475;-.2522,2.7288,-1.3111;-.5161,1.2292,-1.7056;3.2779,-1.5047,-.2923; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8445,-1.1152,-1.1195;-2.6641,-.5339,-.3491;-2.6352,-2.0082,-.8185;2.1025,.1774,-.0025;.1623,.0969,5.4286;1.6286,-1.9372,-3.5153;-2.1179,.6832,.87;-1.5911,1.2693,.2881;1.5476,.8517,.5381;.998,.3462,1.26;-2.7949,1.2419,1.272;.8732,1.2802,-.0822;.4766,.7065,4.748;1.4234,.7965,4.9183;2.9408,-.7858,-.8424;2.3417,-1.2121,-1.5071;1.2359,-1.8709,-2.6361;.4782,-1.2517,-2.7349;.0769,-.33,2.2248;-.7937,-.0022,1.912;.2025,.0345,3.1299;-.893,-.122,-2.7331;-1.2417,.0951,-3.6069;-1.6403,-.532,-2.231;-.3402,1.8387,-.9475;-.2522,2.7288,-1.3111;-.5161,1.2292,-1.7056;3.2779,-1.5047,-.2923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF155 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.2700218524 28 28 28 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) -0.0235117297 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981735 0.000000 0.965342 1.547491 0.000000 5.233591 4.831829 5.280899 0.000000 7.306624 6.462872 7.161256 5.767804 0.000000 5.140450 5.515577 5.045545 4.127467 9.288768 0.000000 2.778452 1.807168 3.219007 4.339174 5.130667 6.335096 0.000000 3.039383 2.192937 3.613410 3.862572 5.556413 5.925755 0.979620 0.000000 5.089814 4.521683 5.245462 1.027065 5.138632 4.920868 3.684317 3.176230 0.000000 4.749943 4.095741 4.802424 1.685892 4.258845 5.330589 3.158233 2.915546 1.038604 0.000000 3.358190 2.408055 3.867701 5.171267 5.228150 7.252095 0.965515 1.554956 4.421331 3.897282 0.000000 4.542542 3.984333 4.864599 1.653359 5.681075 4.765342 3.195277 2.492035 1.011528 1.639964 3.910307 0.000000 6.983963 6.114260 6.931041 5.048870 0.966178 8.752108 4.665983 4.948093 4.346453 3.545166 4.803411 4.880368 0.000000 7.637037 6.798843 7.566366 5.005910 1.529770 8.868025 5.379851 5.545288 4.382339 3.710426 5.593626 5.053942 0.966184 0.000000 5.801296 5.632278 5.708469 1.528447 6.915558 3.192507 5.539046 5.103001 2.555114 3.078344 6.440620 3.020189 6.289083 6.163811 0.000000 5.201561 5.182619 5.086972 2.062027 7.386984 2.251029 5.397309 4.984767 3.012167 3.448317 6.334912 3.224696 6.803441 6.794442 0.991225 0.000000 4.418184 4.714625 4.278701 3.447073 8.370418 0.965238 5.483012 5.138463 4.193487 4.489046 6.419506 4.072243 7.857789 8.013715 2.702153 1.712153 0.000000 3.697098 4.010186 3.733361 3.485215 8.280192 1.549938 4.845503 4.447084 4.034941 4.333922 5.743441 3.688289 7.734951 7.978790 3.140581 2.231986 0.983450 0.000000 4.509387 3.765589 4.408288 3.053084 3.233266 6.159511 2.771090 3.015110 2.530679 1.495516 3.409702 2.923903 2.757003 3.215204 4.221101 4.453616 5.229298 5.060554 0.000000 3.825449 2.982259 3.856264 3.476426 3.645575 6.250430 1.819020 2.211240 2.845768 1.938240 2.441755 2.898280 3.187344 3.819905 4.706159 4.794316 5.319448 4.977261 0.981463 0.000000 5.353727 4.543560 5.273953 3.666372 2.299911 7.076738 3.303303 3.580142 3.032230 2.055846 3.727450 3.509871 1.773466 2.295638 4.893952 5.256646 6.159945 6.010519 0.983806 1.573836 0.000000 2.720030 2.998314 3.202920 4.064247 8.232500 3.203950 3.889818 3.398612 4.195809 4.442904 4.638768 3.480276 7.650435 8.046933 4.325893 3.626927 2.756815 1.776643 5.056087 4.647667 5.966446 0.000000 3.196967 3.609933 3.760363 4.917509 9.143892 3.518164 4.599531 4.083094 5.053077 5.363376 5.246986 4.277917 8.551678 8.959584 5.090413 4.354197 3.308473 2.352108 5.993953 5.537871 6.890069 0.965551 0.000000 1.739459 2.142373 2.272469 4.413325 7.893929 3.782789 3.364658 3.097271 4.443530 4.463038 4.092812 3.770785 7.397448 7.890762 4.793655 4.103994 3.198244 2.293431 4.779465 4.261668 5.696980 0.989274 1.563666 0.000000 3.876374 3.374587 4.481316 3.101559 6.628748 4.972723 2.792579 1.848126 2.597092 2.981831 3.362674 1.591536 5.864125 6.213222 4.202959 4.100483 4.370000 3.662761 3.865289 3.430883 4.491574 2.708918 3.305376 2.992988 0.000000 4.640285 4.169844 5.325397 3.710299 7.247180 5.492489 3.524529 2.545594 3.190935 3.721572 3.917684 2.207940 6.429148 6.734022 4.771557 4.722049 5.012673 4.290120 4.686871 4.259039 5.214189 3.249493 3.631257 3.661356 0.965472 0.000000 3.355748 3.092351 3.969668 3.295987 7.255251 4.230964 3.081807 2.265418 3.071695 3.444820 3.749562 2.137284 6.550425 6.915574 4.093391 3.763865 3.680467 2.864128 4.269719 3.831480 5.032416 1.738805 2.329748 2.154474 0.988530 1.572860 0.000000 6.190296 6.021121 5.957789 2.072472 6.708290 3.646247 5.937387 5.633819 3.039139 3.321673 6.846215 3.685437 6.175914 5.990466 0.965892 1.561347 3.130092 3.724083 4.238211 4.867760 4.851718 5.026481 5.828634 5.375244 4.969781 5.605525 4.885290 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4969,-2.6206,-1.2173;-.6093,-2.5464,-.8044;-1.388,-2.2854,-2.116;.1434,2.0498,.4819;5.3111,.0293,-1.0927;-3.7679,1.9751,-.8344;.8748,-2.2161,.1725;.465,-1.7716,.9433;.7876,1.3882,.9314;1.3502,.906,.2036;1.352,-2.978,.5244;.2406,.6702,1.3878;4.7988,.2624,-.3074;5.0359,1.181,-.1241;-.8403,3.0416,-.1385;-1.6139,2.5279,-.4853;-2.9182,1.5583,-1.024;-2.9199,.7181,-.5128;2.0919,.0772,-.7963;1.8117,-.826,-.5339;3.0603,.1272,-.6304;-2.7451,-.8075,.3806;-3.5677,-1.1665,.7366;-2.3865,-1.4949,-.2339;-.5459,-.595,1.948;-.7003,-.6346,2.9002;-1.4276,-.6607,1.5058;-.4436,3.4715,-.9071; 0.7946528 0.4847228 0.3685070 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= 312 RedAO= T EigKep= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766559106430 -688.766559106 1 6.863521404430e+02 -2.791301860722e+03 8.279241835639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT83.100S Tue Aug 1 12:42:05 2023 -19.17337 -19.14300 -19.14112 -19.13807 -19.13598 -19.13562 -19.12864 -19.12846 -19.12776 -1.07843 -1.03720 -1.03165 -1.02826 -1.02539 -1.02114 -1.01370 -1.00822 -1.00561 -0.57764 -0.57033 -0.55934 -0.54700 -0.54297 -0.54207 -0.54130 -0.53842 -0.53519 -0.53137 -0.44914 -0.43681 -0.42798 -0.41991 -0.41099 -0.40568 -0.39495 -0.38954 -0.38004 -0.34603 -0.33913 -0.33688 -0.33628 -0.33468 -0.33067 -0.32862 -0.32653 0.00047 0.02664 0.03709 0.05032 0.05560 0.07345 0.08756 0.09419 0.10001 0.10609 0.11284 0.11826 0.12742 0.13273 0.14482 0.14688 0.14816 0.15323 0.15834 0.16509 0.17249 0.17959 0.18410 0.19052 0.19911 0.20409 0.20873 0.21517 0.21904 0.22436 0.22949 0.23709 0.24277 0.25271 0.25728 0.26072 0.26486 0.26711 0.27519 0.28130 0.28705 0.28902 0.29666 0.30236 0.31519 0.31887 0.33037 0.34918 0.35239 0.39028 0.39826 0.41267 0.44271 0.46215 0.47089 0.48644 0.49382 0.49625 0.51157 0.51827 0.52948 0.53930 0.55406 0.56357 0.58030 0.58181 0.59899 0.61045 0.61460 0.63092 0.64483 0.65780 0.66286 0.68777 0.91717 0.92904 0.93629 0.94547 0.95110 0.95360 0.96801 0.97811 0.98785 0.99921 1.00309 1.01101 1.01667 1.02369 1.03337 1.04619 1.05080 1.06217 1.07216 1.07900 1.09026 1.09527 1.10928 1.12028 1.12562 1.14686 1.15954 1.19033 1.20127 1.23508 1.24314 1.26380 1.27288 1.28062 1.28542 1.28957 1.29696 1.31145 1.31664 1.33662 1.34126 1.36280 1.36577 1.38223 1.40216 1.40924 1.41019 1.41897 1.43568 1.46715 1.47924 1.50339 1.51651 1.54557 1.56239 1.57464 1.58714 1.60849 1.61054 1.61894 1.64325 1.64514 1.65537 1.69251 1.69627 1.71096 1.73447 1.76389 1.78935 1.81976 1.83490 1.88256 1.90032 1.96860 2.00704 2.01274 2.02229 2.03093 2.03830 2.05008 2.08474 2.15049 2.21502 2.22970 2.25408 2.26261 2.31571 2.32356 2.34104 2.36479 2.39572 2.41143 2.43780 2.54999 2.55805 2.56066 2.57564 2.58603 2.60327 2.61094 2.61800 2.69173 2.69883 2.70180 2.72635 2.74974 2.76523 2.78152 2.78989 2.82644 2.83723 2.86210 3.06774 3.07974 3.08647 3.09493 3.10253 3.10765 3.11644 3.12043 3.12625 3.13548 3.14690 3.15038 3.16864 3.18703 3.18904 3.20592 3.27101 3.28460 3.28770 3.29249 3.29856 3.30727 3.31476 3.32397 3.33122 3.36108 3.50866 3.65056 3.66906 3.67402 3.69501 3.71722 3.72522 3.73250 3.74963 3.85329 3.87050 3.88019 3.89907 3.90193 3.90675 3.91698 3.92732 3.93857 3.94839 4.95460 4.96939 4.98224 4.98944 4.99980 5.01657 5.05361 5.07675 5.13368 5.35757 5.37060 5.37535 5.39414 5.40535 5.42660 5.45980 5.48467 5.59025 5.64015 5.64465 5.64821 5.65319 5.65932 5.68157 5.70360 5.73894 5.77390 49.84453 49.85942 49.87875 49.89240 49.89898 49.91423 49.91691 49.92481 49.95290 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 28 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 H -0.723042 0.409815 0.313191 0.558674 0.329498 0.325242 -0.704259 0.384774 -0.734296 0.536992 0.340472 0.485747 -0.649517 0.326704 -0.758952 0.451970 -0.745196 0.419057 -0.845658 0.409691 0.467874 -0.753009 0.340158 0.443960 -0.746541 0.370626 0.416043 0.329982 1.00000 1.0675 -0.5634 2.5559 2.8266 -6.0799 -47.1078 -46.3399 2.3662 -13.3474 -10.0828 27.0960 -13.9319 -13.1640 2.3662 -13.3474 -10.0828 75.8590 12.0715 29.5534 30.7387 43.9556 -31.1917 -3.8631 -18.4773 -9.2433 5.5309 -634.6800 -1087.7554 -258.6286 161.5603 -334.6993 -84.0275 -147.5450 -43.4752 -1.2279 -392.5235 -351.0110 -223.6209 -34.7026 1.9180 16.9837 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF155 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7665591 RMSD=4.730e-09 Dipole=-0.0531088,1.0948235,0.1878199 Quadrupole=-12.3302585,-10.4907143,22.8209728,-7.0019585,3.7218071,-2.8097117 PG=C01 [X(H19O9)] 0 -2.8444676074 -1.1151723717 -1.1194667905 0 -2.6641353069 -0.5338991826 -0.3491391938 0 -2.6351639855 -2.0082040697 -0.8185153812 0 2.1024621876 0.1774187517 -0.0025190248 0 0.1622967391 0.0969290029 5.4285807553 0 1.6286019493 -1.9372061385 -3.5153248379 0 -2.1178939684 0.6831545317 0.8699826917 0 -1.5911473784 1.2693232565 0.288089622 0 1.547570428 0.8517274012 0.5380966878 0 0.9980005449 0.3462047672 1.2599816153 0 -2.7949306108 1.2419361144 1.2719811842 0 0.8731938052 1.2802056869 -0.0822355853 0 0.4766228269 0.7064897358 4.7480411384 0 1.4234111063 0.7965210129 4.9183283929 0 2.9408421746 -0.7858303912 -0.8424126648 0 2.3417211378 -1.2121407486 -1.5071229338 0 1.2358598606 -1.8708930567 -2.6360973085 0 0.4782072917 -1.2517249245 -2.7349299193 0 0.0768689852 -0.3300169544 2.2247665931 0 -0.7937320501 -0.0021546094 1.9119904785 0 0.2024550462 0.0345322615 3.129867161 0 -0.8929605091 -0.1219653645 -2.7330720268 0 -1.241749485 0.0950784778 -3.6068717875 0 -1.6402604014 -0.5320134499 -2.2310101606 0 -0.3402417355 1.8387298596 -0.9474590411 0 -0.2522327905 2.728762937 -1.3110949261 0 -0.5160877556 1.2292150136 -1.7055893872 0 3.2779422373 -1.5046626402 -0.2923290104 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8445,-1.1152,-1.1195;-2.6641,-.5339,-.3491;-2.6352,-2.0082,-.8185;2.1025,.1774,-.0025;.1623,.0969,5.4286;1.6286,-1.9372,-3.5153;-2.1179,.6832,.87;-1.5911,1.2693,.2881;1.5476,.8517,.5381;.998,.3462,1.26;-2.7949,1.2419,1.272;.8732,1.2802,-.0822;.4766,.7065,4.748;1.4234,.7965,4.9183;2.9408,-.7858,-.8424;2.3417,-1.2121,-1.5071;1.2359,-1.8709,-2.6361;.4782,-1.2517,-2.7349;.0769,-.33,2.2248;-.7937,-.0022,1.912;.2025,.0345,3.1299;-.893,-.122,-2.7331;-1.2417,.0951,-3.6069;-1.6403,-.532,-2.231;-.3402,1.8387,-.9475;-.2522,2.7288,-1.3111;-.5161,1.2292,-1.7056;3.2779,-1.5047,-.2923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF155 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.2700218524 28 28 28 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) -0.0235117297 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981735 0.000000 0.965342 1.547491 0.000000 5.233591 4.831829 5.280899 0.000000 7.306624 6.462872 7.161256 5.767804 0.000000 5.140450 5.515577 5.045545 4.127467 9.288768 0.000000 2.778452 1.807168 3.219007 4.339174 5.130667 6.335096 0.000000 3.039383 2.192937 3.613410 3.862572 5.556413 5.925755 0.979620 0.000000 5.089814 4.521683 5.245462 1.027065 5.138632 4.920868 3.684317 3.176230 0.000000 4.749943 4.095741 4.802424 1.685892 4.258845 5.330589 3.158233 2.915546 1.038604 0.000000 3.358190 2.408055 3.867701 5.171267 5.228150 7.252095 0.965515 1.554956 4.421331 3.897282 0.000000 4.542542 3.984333 4.864599 1.653359 5.681075 4.765342 3.195277 2.492035 1.011528 1.639964 3.910307 0.000000 6.983963 6.114260 6.931041 5.048870 0.966178 8.752108 4.665983 4.948093 4.346453 3.545166 4.803411 4.880368 0.000000 7.637037 6.798843 7.566366 5.005910 1.529770 8.868025 5.379851 5.545288 4.382339 3.710426 5.593626 5.053942 0.966184 0.000000 5.801296 5.632278 5.708469 1.528447 6.915558 3.192507 5.539046 5.103001 2.555114 3.078344 6.440620 3.020189 6.289083 6.163811 0.000000 5.201561 5.182619 5.086972 2.062027 7.386984 2.251029 5.397309 4.984767 3.012167 3.448317 6.334912 3.224696 6.803441 6.794442 0.991225 0.000000 4.418184 4.714625 4.278701 3.447073 8.370418 0.965238 5.483012 5.138463 4.193487 4.489046 6.419506 4.072243 7.857789 8.013715 2.702153 1.712153 0.000000 3.697098 4.010186 3.733361 3.485215 8.280192 1.549938 4.845503 4.447084 4.034941 4.333922 5.743441 3.688289 7.734951 7.978790 3.140581 2.231986 0.983450 0.000000 4.509387 3.765589 4.408288 3.053084 3.233266 6.159511 2.771090 3.015110 2.530679 1.495516 3.409702 2.923903 2.757003 3.215204 4.221101 4.453616 5.229298 5.060554 0.000000 3.825449 2.982259 3.856264 3.476426 3.645575 6.250430 1.819020 2.211240 2.845768 1.938240 2.441755 2.898280 3.187344 3.819905 4.706159 4.794316 5.319448 4.977261 0.981463 0.000000 5.353727 4.543560 5.273953 3.666372 2.299911 7.076738 3.303303 3.580142 3.032230 2.055846 3.727450 3.509871 1.773466 2.295638 4.893952 5.256646 6.159945 6.010519 0.983806 1.573836 0.000000 2.720030 2.998314 3.202920 4.064247 8.232500 3.203950 3.889818 3.398612 4.195809 4.442904 4.638768 3.480276 7.650435 8.046933 4.325893 3.626927 2.756815 1.776643 5.056087 4.647667 5.966446 0.000000 3.196967 3.609933 3.760363 4.917509 9.143892 3.518164 4.599531 4.083094 5.053077 5.363376 5.246986 4.277917 8.551678 8.959584 5.090413 4.354197 3.308473 2.352108 5.993953 5.537871 6.890069 0.965551 0.000000 1.739459 2.142373 2.272469 4.413325 7.893929 3.782789 3.364658 3.097271 4.443530 4.463038 4.092812 3.770785 7.397448 7.890762 4.793655 4.103994 3.198244 2.293431 4.779465 4.261668 5.696980 0.989274 1.563666 0.000000 3.876374 3.374587 4.481316 3.101559 6.628748 4.972723 2.792579 1.848126 2.597092 2.981831 3.362674 1.591536 5.864125 6.213222 4.202959 4.100483 4.370000 3.662761 3.865289 3.430883 4.491574 2.708918 3.305376 2.992988 0.000000 4.640285 4.169844 5.325397 3.710299 7.247180 5.492489 3.524529 2.545594 3.190935 3.721572 3.917684 2.207940 6.429148 6.734022 4.771557 4.722049 5.012673 4.290120 4.686871 4.259039 5.214189 3.249493 3.631257 3.661356 0.965472 0.000000 3.355748 3.092351 3.969668 3.295987 7.255251 4.230964 3.081807 2.265418 3.071695 3.444820 3.749562 2.137284 6.550425 6.915574 4.093391 3.763865 3.680467 2.864128 4.269719 3.831480 5.032416 1.738805 2.329748 2.154474 0.988530 1.572860 0.000000 6.190296 6.021121 5.957789 2.072472 6.708290 3.646247 5.937387 5.633819 3.039139 3.321673 6.846215 3.685437 6.175914 5.990466 0.965892 1.561347 3.130092 3.724083 4.238211 4.867760 4.851718 5.026481 5.828634 5.375244 4.969781 5.605525 4.885290 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4969,-2.6206,-1.2173;-.6093,-2.5464,-.8044;-1.388,-2.2854,-2.116;.1434,2.0498,.4819;5.3111,.0293,-1.0927;-3.7679,1.9751,-.8344;.8748,-2.2161,.1725;.465,-1.7716,.9433;.7876,1.3882,.9314;1.3502,.906,.2036;1.352,-2.978,.5244;.2406,.6702,1.3878;4.7988,.2624,-.3074;5.0359,1.181,-.1241;-.8403,3.0416,-.1385;-1.6139,2.5279,-.4853;-2.9182,1.5583,-1.024;-2.9199,.7181,-.5128;2.0919,.0772,-.7963;1.8117,-.826,-.5339;3.0603,.1272,-.6304;-2.7451,-.8075,.3806;-3.5677,-1.1665,.7366;-2.3865,-1.4949,-.2339;-.5459,-.595,1.948;-.7003,-.6346,2.9002;-1.4276,-.6607,1.5058;-.4436,3.4715,-.9071; 0.7946528 0.4847228 0.3685070 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= 312 RedAO= T EigKep= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766559106430 -688.766559106 1 6.863521404430e+02 -2.791301860722e+03 8.279241835639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1292.800S Tue Aug 1 12:45:09 2023 -19.17337 -19.14300 -19.14112 -19.13807 -19.13598 -19.13562 -19.12864 -19.12846 -19.12776 -1.07843 -1.03720 -1.03165 -1.02826 -1.02539 -1.02114 -1.01370 -1.00822 -1.00561 -0.57764 -0.57033 -0.55934 -0.54700 -0.54297 -0.54207 -0.54130 -0.53842 -0.53519 -0.53137 -0.44914 -0.43681 -0.42798 -0.41991 -0.41099 -0.40568 -0.39495 -0.38954 -0.38004 -0.34603 -0.33913 -0.33688 -0.33628 -0.33468 -0.33067 -0.32862 -0.32653 0.00047 0.02664 0.03709 0.05032 0.05560 0.07345 0.08756 0.09419 0.10001 0.10609 0.11284 0.11826 0.12742 0.13273 0.14482 0.14688 0.14816 0.15323 0.15834 0.16509 0.17249 0.17959 0.18410 0.19052 0.19911 0.20409 0.20873 0.21517 0.21904 0.22436 0.22949 0.23709 0.24277 0.25271 0.25728 0.26072 0.26486 0.26711 0.27519 0.28130 0.28705 0.28902 0.29666 0.30236 0.31519 0.31887 0.33037 0.34918 0.35239 0.39028 0.39826 0.41267 0.44271 0.46215 0.47089 0.48644 0.49382 0.49625 0.51157 0.51827 0.52948 0.53930 0.55406 0.56357 0.58030 0.58181 0.59899 0.61045 0.61460 0.63092 0.64483 0.65780 0.66286 0.68777 0.91717 0.92904 0.93629 0.94547 0.95110 0.95360 0.96801 0.97811 0.98785 0.99921 1.00309 1.01101 1.01667 1.02369 1.03337 1.04619 1.05080 1.06217 1.07216 1.07900 1.09026 1.09527 1.10928 1.12028 1.12562 1.14686 1.15954 1.19033 1.20127 1.23508 1.24314 1.26380 1.27288 1.28062 1.28542 1.28957 1.29696 1.31145 1.31664 1.33662 1.34126 1.36280 1.36577 1.38223 1.40216 1.40924 1.41019 1.41897 1.43568 1.46715 1.47924 1.50339 1.51651 1.54557 1.56239 1.57464 1.58714 1.60849 1.61054 1.61894 1.64325 1.64514 1.65537 1.69251 1.69627 1.71096 1.73447 1.76389 1.78935 1.81976 1.83490 1.88256 1.90032 1.96860 2.00704 2.01274 2.02229 2.03093 2.03830 2.05008 2.08474 2.15049 2.21502 2.22970 2.25408 2.26261 2.31571 2.32356 2.34104 2.36479 2.39572 2.41143 2.43780 2.54999 2.55805 2.56066 2.57564 2.58603 2.60327 2.61094 2.61800 2.69173 2.69883 2.70180 2.72635 2.74974 2.76523 2.78152 2.78989 2.82644 2.83723 2.86210 3.06774 3.07974 3.08647 3.09493 3.10253 3.10765 3.11644 3.12043 3.12625 3.13548 3.14690 3.15038 3.16864 3.18703 3.18904 3.20592 3.27101 3.28460 3.28770 3.29249 3.29856 3.30727 3.31476 3.32397 3.33122 3.36108 3.50866 3.65056 3.66906 3.67402 3.69501 3.71722 3.72522 3.73250 3.74963 3.85329 3.87050 3.88019 3.89907 3.90193 3.90675 3.91698 3.92732 3.93857 3.94839 4.95460 4.96939 4.98224 4.98944 4.99980 5.01657 5.05361 5.07675 5.13368 5.35757 5.37060 5.37535 5.39414 5.40535 5.42660 5.45980 5.48467 5.59025 5.64015 5.64465 5.64821 5.65319 5.65932 5.68157 5.70360 5.73894 5.77390 49.84453 49.85942 49.87875 49.89240 49.89898 49.91423 49.91691 49.92481 49.95290 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 28 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 H -0.723042 0.409815 0.313191 0.558674 0.329498 0.325242 -0.704259 0.384774 -0.734296 0.536992 0.340472 0.485747 -0.649517 0.326704 -0.758952 0.451970 -0.745196 0.419057 -0.845658 0.409691 0.467874 -0.753009 0.340158 0.443960 -0.746541 0.370626 0.416043 0.329982 1.00000 1.0675 -0.5634 2.5559 2.8266 -6.0799 -47.1078 -46.3399 2.3662 -13.3474 -10.0828 27.0960 -13.9319 -13.1640 2.3662 -13.3474 -10.0828 75.8590 12.0715 29.5534 30.7387 43.9556 -31.1917 -3.8631 -18.4773 -9.2433 5.5309 -634.6800 -1087.7554 -258.6286 161.5603 -334.6993 -84.0275 -147.5450 -43.4752 -1.2279 -392.5235 -351.0110 -223.6209 -34.7026 1.9180 16.9837 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF155 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7665591 RMSD=4.730e-09 Dipole=-0.0531088,1.0948235,0.1878199 Quadrupole=-12.3302585,-10.4907143,22.8209728,-7.0019585,3.7218071,-2.8097117 PG=C01 [X(H19O9)] 0 -2.8444676074 -1.1151723717 -1.1194667905 0 -2.6641353069 -0.5338991826 -0.3491391938 0 -2.6351639855 -2.0082040697 -0.8185153812 0 2.1024621876 0.1774187517 -0.0025190248 0 0.1622967391 0.0969290029 5.4285807553 0 1.6286019493 -1.9372061385 -3.5153248379 0 -2.1178939684 0.6831545317 0.8699826917 0 -1.5911473784 1.2693232565 0.288089622 0 1.547570428 0.8517274012 0.5380966878 0 0.9980005449 0.3462047672 1.2599816153 0 -2.7949306108 1.2419361144 1.2719811842 0 0.8731938052 1.2802056869 -0.0822355853 0 0.4766228269 0.7064897358 4.7480411384 0 1.4234111063 0.7965210129 4.9183283929 0 2.9408421746 -0.7858303912 -0.8424126648 0 2.3417211378 -1.2121407486 -1.5071229338 0 1.2358598606 -1.8708930567 -2.6360973085 0 0.4782072917 -1.2517249245 -2.7349299193 0 0.0768689852 -0.3300169544 2.2247665931 0 -0.7937320501 -0.0021546094 1.9119904785 0 0.2024550462 0.0345322615 3.129867161 0 -0.8929605091 -0.1219653645 -2.7330720268 0 -1.241749485 0.0950784778 -3.6068717875 0 -1.6402604014 -0.5320134499 -2.2310101606 0 -0.3402417355 1.8387298596 -0.9474590411 0 -0.2522327905 2.728762937 -1.3110949261 0 -0.5160877556 1.2292150136 -1.7055893872 0 3.2779422373 -1.5046626402 -0.2923290104 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8445,-1.1152,-1.1195;-2.6641,-.5339,-.3491;-2.6352,-2.0082,-.8185;2.1025,.1774,-.0025;.1623,.0969,5.4286;1.6286,-1.9372,-3.5153;-2.1179,.6832,.87;-1.5911,1.2693,.2881;1.5476,.8517,.5381;.998,.3462,1.26;-2.7949,1.2419,1.272;.8732,1.2802,-.0822;.4766,.7065,4.748;1.4234,.7965,4.9183;2.9408,-.7858,-.8424;2.3417,-1.2121,-1.5071;1.2359,-1.8709,-2.6361;.4782,-1.2517,-2.7349;.0769,-.33,2.2248;-.7937,-.0022,1.912;.2025,.0345,3.1299;-.893,-.122,-2.7331;-1.2417,.0951,-3.6069;-1.6403,-.532,-2.231;-.3402,1.8387,-.9475;-.2522,2.7288,-1.3111;-.5161,1.2292,-1.7056;3.2779,-1.5047,-.2923; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF155 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 588.2700218524 28 28 28 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) -0.0235117297 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981735 0.000000 0.965342 1.547491 0.000000 5.233591 4.831829 5.280899 0.000000 7.306624 6.462872 7.161256 5.767804 0.000000 5.140450 5.515577 5.045545 4.127467 9.288768 0.000000 2.778452 1.807168 3.219007 4.339174 5.130667 6.335096 0.000000 3.039383 2.192937 3.613410 3.862572 5.556413 5.925755 0.979620 0.000000 5.089814 4.521683 5.245462 1.027065 5.138632 4.920868 3.684317 3.176230 0.000000 4.749943 4.095741 4.802424 1.685892 4.258845 5.330589 3.158233 2.915546 1.038604 0.000000 3.358190 2.408055 3.867701 5.171267 5.228150 7.252095 0.965515 1.554956 4.421331 3.897282 0.000000 4.542542 3.984333 4.864599 1.653359 5.681075 4.765342 3.195277 2.492035 1.011528 1.639964 3.910307 0.000000 6.983963 6.114260 6.931041 5.048870 0.966178 8.752108 4.665983 4.948093 4.346453 3.545166 4.803411 4.880368 0.000000 7.637037 6.798843 7.566366 5.005910 1.529770 8.868025 5.379851 5.545288 4.382339 3.710426 5.593626 5.053942 0.966184 0.000000 5.801296 5.632278 5.708469 1.528447 6.915558 3.192507 5.539046 5.103001 2.555114 3.078344 6.440620 3.020189 6.289083 6.163811 0.000000 5.201561 5.182619 5.086972 2.062027 7.386984 2.251029 5.397309 4.984767 3.012167 3.448317 6.334912 3.224696 6.803441 6.794442 0.991225 0.000000 4.418184 4.714625 4.278701 3.447073 8.370418 0.965238 5.483012 5.138463 4.193487 4.489046 6.419506 4.072243 7.857789 8.013715 2.702153 1.712153 0.000000 3.697098 4.010186 3.733361 3.485215 8.280192 1.549938 4.845503 4.447084 4.034941 4.333922 5.743441 3.688289 7.734951 7.978790 3.140581 2.231986 0.983450 0.000000 4.509387 3.765589 4.408288 3.053084 3.233266 6.159511 2.771090 3.015110 2.530679 1.495516 3.409702 2.923903 2.757003 3.215204 4.221101 4.453616 5.229298 5.060554 0.000000 3.825449 2.982259 3.856264 3.476426 3.645575 6.250430 1.819020 2.211240 2.845768 1.938240 2.441755 2.898280 3.187344 3.819905 4.706159 4.794316 5.319448 4.977261 0.981463 0.000000 5.353727 4.543560 5.273953 3.666372 2.299911 7.076738 3.303303 3.580142 3.032230 2.055846 3.727450 3.509871 1.773466 2.295638 4.893952 5.256646 6.159945 6.010519 0.983806 1.573836 0.000000 2.720030 2.998314 3.202920 4.064247 8.232500 3.203950 3.889818 3.398612 4.195809 4.442904 4.638768 3.480276 7.650435 8.046933 4.325893 3.626927 2.756815 1.776643 5.056087 4.647667 5.966446 0.000000 3.196967 3.609933 3.760363 4.917509 9.143892 3.518164 4.599531 4.083094 5.053077 5.363376 5.246986 4.277917 8.551678 8.959584 5.090413 4.354197 3.308473 2.352108 5.993953 5.537871 6.890069 0.965551 0.000000 1.739459 2.142373 2.272469 4.413325 7.893929 3.782789 3.364658 3.097271 4.443530 4.463038 4.092812 3.770785 7.397448 7.890762 4.793655 4.103994 3.198244 2.293431 4.779465 4.261668 5.696980 0.989274 1.563666 0.000000 3.876374 3.374587 4.481316 3.101559 6.628748 4.972723 2.792579 1.848126 2.597092 2.981831 3.362674 1.591536 5.864125 6.213222 4.202959 4.100483 4.370000 3.662761 3.865289 3.430883 4.491574 2.708918 3.305376 2.992988 0.000000 4.640285 4.169844 5.325397 3.710299 7.247180 5.492489 3.524529 2.545594 3.190935 3.721572 3.917684 2.207940 6.429148 6.734022 4.771557 4.722049 5.012673 4.290120 4.686871 4.259039 5.214189 3.249493 3.631257 3.661356 0.965472 0.000000 3.355748 3.092351 3.969668 3.295987 7.255251 4.230964 3.081807 2.265418 3.071695 3.444820 3.749562 2.137284 6.550425 6.915574 4.093391 3.763865 3.680467 2.864128 4.269719 3.831480 5.032416 1.738805 2.329748 2.154474 0.988530 1.572860 0.000000 6.190296 6.021121 5.957789 2.072472 6.708290 3.646247 5.937387 5.633819 3.039139 3.321673 6.846215 3.685437 6.175914 5.990466 0.965892 1.561347 3.130092 3.724083 4.238211 4.867760 4.851718 5.026481 5.828634 5.375244 4.969781 5.605525 4.885290 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4969,-2.6206,-1.2173;-.6093,-2.5464,-.8044;-1.388,-2.2854,-2.116;.1434,2.0498,.4819;5.3111,.0293,-1.0927;-3.7679,1.9751,-.8344;.8748,-2.2161,.1725;.465,-1.7716,.9433;.7876,1.3882,.9314;1.3502,.906,.2036;1.352,-2.978,.5244;.2406,.6702,1.3878;4.7988,.2624,-.3074;5.0359,1.181,-.1241;-.8403,3.0416,-.1385;-1.6139,2.5279,-.4853;-2.9182,1.5583,-1.024;-2.9199,.7181,-.5128;2.0919,.0772,-.7963;1.8117,-.826,-.5339;3.0603,.1272,-.6304;-2.7451,-.8075,.3806;-3.5677,-1.1665,.7366;-2.3865,-1.4949,-.2339;-.5459,-.595,1.948;-.7003,-.6346,2.9002;-1.4276,-.6607,1.5058;-.4436,3.4715,-.9071; 0.7946528 0.4847228 0.3685070 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= 522 RedAO= T EigKep= 1.52D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 562 561 561 561 562 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773960193850 -688.790924366122 -0.016964172272 -688.790988671118 -0.000064304996 -688.791001074960 -0.000012403841 -688.791007622212 -0.000006547252 -688.791007674135 -0.000000051924 -688.791007695397 -0.000000021262 -688.791007695469 -0.000000000073 -688.791007695556 -0.000000000086 -688.791007696 9 6.862942568660e+02 -2.791397654314e+03 8.280534121441e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1206.100S Tue Aug 1 12:47:40 2023 -19.17305 -19.14282 -19.14081 -19.13790 -19.13572 -19.13544 -19.12851 -19.12839 -19.12763 -1.07760 -1.03645 -1.03071 -1.02735 -1.02455 -1.02027 -1.01273 -1.00725 -1.00466 -0.57673 -0.56944 -0.55847 -0.54608 -0.54190 -0.54095 -0.54034 -0.53745 -0.53424 -0.53038 -0.44912 -0.43686 -0.42808 -0.42011 -0.41104 -0.40583 -0.39525 -0.38978 -0.38029 -0.34635 -0.33943 -0.33723 -0.33653 -0.33489 -0.33094 -0.32892 -0.32676 -0.00071 0.02568 0.03567 0.04863 0.05383 0.07155 0.08573 0.09286 0.09845 0.10504 0.11162 0.11668 0.12613 0.13145 0.14339 0.14563 0.14725 0.15157 0.15656 0.16384 0.17093 0.17822 0.18263 0.18839 0.19602 0.20181 0.20600 0.21259 0.21635 0.22071 0.22607 0.23359 0.23943 0.25047 0.25244 0.25828 0.26234 0.26437 0.27190 0.27695 0.28246 0.28509 0.29053 0.29689 0.30742 0.31517 0.32562 0.34080 0.34304 0.36574 0.38611 0.39828 0.42789 0.44211 0.45901 0.46862 0.47246 0.48257 0.49061 0.49570 0.49607 0.49965 0.50268 0.51769 0.52495 0.54070 0.54497 0.54645 0.55165 0.55707 0.56004 0.57016 0.59225 0.60258 0.61618 0.62679 0.63319 0.64622 0.65313 0.66154 0.67399 0.68997 0.69382 0.70823 0.72748 0.74059 0.74674 0.75966 0.77488 0.77864 0.78868 0.80218 0.80965 0.81243 0.82517 0.83523 0.83997 0.84370 0.84993 0.85379 0.85942 0.87319 0.87501 0.87950 0.88897 0.89913 0.90182 0.90830 0.91525 0.93204 0.94365 0.95211 0.95852 0.96705 0.97315 0.98147 0.98819 0.99180 0.99834 1.00500 1.01630 1.01864 1.02546 1.03284 1.04267 1.05205 1.05992 1.06480 1.07741 1.08607 1.09195 1.10247 1.10833 1.12398 1.12555 1.12775 1.13733 1.14194 1.16211 1.16795 1.17311 1.18316 1.18642 1.19674 1.20055 1.20864 1.21925 1.22225 1.24568 1.25887 1.26516 1.27862 1.28800 1.29935 1.31260 1.31520 1.33175 1.34311 1.35207 1.35532 1.36847 1.38782 1.40240 1.41301 1.42423 1.44647 1.46243 1.48880 1.49433 1.50864 1.51987 1.53189 1.54151 1.54750 1.55674 1.56061 1.57128 1.58310 1.59643 1.60556 1.61243 1.63159 1.65635 1.66758 1.68496 1.69044 1.69389 1.72687 1.73318 1.74772 1.77290 1.80282 1.82594 1.83745 1.85678 1.89696 1.90160 1.92982 1.95193 1.99094 2.05372 2.15415 2.17101 2.19752 2.20190 2.21480 2.22745 2.24072 2.28880 2.29649 2.34448 2.42616 2.67070 2.69007 2.70959 2.71814 2.72487 2.74412 2.76551 2.77225 2.78395 2.79424 2.82249 2.83532 2.84863 2.85959 2.90148 2.92622 2.94204 2.98250 3.02225 3.06532 3.08917 3.12526 3.12931 3.13598 3.14454 3.15702 3.17775 3.19937 3.20756 3.21869 3.22652 3.24739 3.26815 3.28254 3.29128 3.31286 3.32270 3.33124 3.33563 3.33963 3.35555 3.37756 3.39191 3.40659 3.41467 3.41876 3.43633 3.43946 3.44360 3.45673 3.45739 3.47610 3.48175 3.49577 3.50376 3.51635 3.51849 3.54884 3.55314 3.56629 3.57031 3.59892 3.60092 3.61561 3.66157 3.76649 3.77694 3.78769 3.79750 3.83435 3.89061 3.90508 3.92505 3.97822 3.99770 4.01167 4.01645 4.02499 4.02797 4.04984 4.06429 4.08891 4.09049 4.12648 4.15128 4.16557 4.19215 4.19916 4.20883 4.21191 4.21640 4.24153 4.25059 4.30058 4.30855 4.33268 4.33670 4.35518 4.37836 4.41585 4.41733 4.43147 4.55783 4.61302 4.62956 4.63403 4.64342 4.65450 4.66299 4.67235 4.72290 4.75821 4.82823 4.83394 4.84285 4.85242 4.85990 4.87744 4.88087 4.90254 4.91905 5.05155 5.05481 5.06113 5.07553 5.08551 5.10338 5.11532 5.13565 5.14290 5.16579 5.17303 5.17803 5.19162 5.21469 5.21714 5.22537 5.24857 5.25625 5.26372 5.28302 5.28838 5.30189 5.30873 5.31116 5.33678 5.34246 5.35289 5.36914 5.37930 5.38275 5.39799 5.41154 5.41498 5.42790 5.43933 5.44568 5.45578 5.46264 5.46732 5.48584 5.51702 5.54260 5.55826 5.56299 5.57278 5.57393 5.57785 5.58198 5.58280 5.59245 5.60365 5.61520 5.63030 5.65196 5.65399 5.68789 5.69088 5.70041 5.71215 5.72270 5.74397 5.74952 5.76678 5.78558 5.81123 5.82463 5.86250 5.89812 5.90640 5.93357 5.95447 6.72047 6.78482 6.91490 6.93591 6.94675 6.96389 6.96805 6.97441 6.98046 6.98707 6.99298 6.99566 7.00951 7.01371 7.05269 7.06898 7.08411 7.11295 7.16668 14.36390 14.36994 14.37603 14.37897 14.38138 14.38595 14.38922 14.39296 14.39804 14.40058 14.40332 14.40694 14.41245 14.42162 14.43351 14.43426 14.44096 14.44382 14.44683 14.45477 14.45702 14.46843 14.48158 14.48545 14.49399 14.50142 14.52319 14.63858 14.65693 14.66909 14.67018 14.67591 14.68034 14.69246 14.69762 14.83651 14.89291 15.03720 15.03974 15.04182 15.04397 15.05601 15.06185 15.06600 15.06670 49.95538 49.97963 50.00225 50.00364 50.02564 50.03278 50.04286 50.05997 50.08549 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 28 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 H -0.779889 0.480674 0.286538 0.653474 0.307141 0.303684 -0.723072 0.425990 -0.924336 0.683799 0.297965 0.578135 -0.626318 0.304913 -0.830238 0.527535 -0.810565 0.495422 -0.985896 0.468745 0.514664 -0.797070 0.298851 0.516579 -0.768257 0.320264 0.479060 0.302208 1.00000 1.0722 -0.5147 2.5610 2.8237 -6.6159 -46.3211 -45.9682 2.3193 -12.8491 -9.7010 26.3525 -13.3527 -12.9998 2.3193 -12.8491 -9.7010 73.6800 12.2200 29.1836 29.5410 41.8162 -29.8988 -3.9331 -17.7107 -8.9010 5.5097 -661.6737 -1073.8882 -256.8952 154.4679 -324.9374 -80.7157 -141.8879 -41.8796 -1.7084 -390.1326 -349.5796 -222.6513 -33.1349 3.2352 16.6942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF155 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7910077 RMSD=4.349e-09 Dipole=-0.0337617,1.0942684,0.1887443 Quadrupole=-11.8268978,-10.3177648,22.1446626,-6.767943,3.6289987,-2.6140222 PG=C01 [X(H19O9)] 0 -2.8444676074 -1.1151723717 -1.1194667905 0 -2.6641353069 -0.5338991826 -0.3491391938 0 -2.6351639855 -2.0082040697 -0.8185153812 0 2.1024621876 0.1774187517 -0.0025190248 0 0.1622967391 0.0969290029 5.4285807553 0 1.6286019493 -1.9372061385 -3.5153248379 0 -2.1178939684 0.6831545317 0.8699826917 0 -1.5911473784 1.2693232565 0.288089622 0 1.547570428 0.8517274012 0.5380966878 0 0.9980005449 0.3462047672 1.2599816153 0 -2.7949306108 1.2419361144 1.2719811842 0 0.8731938052 1.2802056869 -0.0822355853 0 0.4766228269 0.7064897358 4.7480411384 0 1.4234111063 0.7965210129 4.9183283929 0 2.9408421746 -0.7858303912 -0.8424126648 0 2.3417211378 -1.2121407486 -1.5071229338 0 1.2358598606 -1.8708930567 -2.6360973085 0 0.4782072917 -1.2517249245 -2.7349299193 0 0.0768689852 -0.3300169544 2.2247665931 0 -0.7937320501 -0.0021546094 1.9119904785 0 0.2024550462 0.0345322615 3.129867161 0 -0.8929605091 -0.1219653645 -2.7330720268 0 -1.241749485 0.0950784778 -3.6068717875 0 -1.6402604014 -0.5320134499 -2.2310101606 0 -0.3402417355 1.8387298596 -0.9474590411 0 -0.2522327905 2.728762937 -1.3110949261 0 -0.5160877556 1.2292150136 -1.7055893872 0 3.2779422373 -1.5046626402 -0.2923290104