Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization basicity/ CONF107 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:-2.555,-1.193,.2836;-1.8894,-1.0565,.9877;-2.7518,-2.1349,.3106;1.5441,1.2541,1.0694;1.8525,-2.1592,-1.9523;1.513,-2.1878,.1458;-2.3766,3.2716,-1.33;-2.2595,3.8245,-2.11;.577,1.5667,1.0946;.0848,.7969,1.5078;-2.3206,3.8923,-.5952;.2207,1.6584,.0418;1.1249,-2.5268,-1.4405;.3709,-1.9242,-1.6171;2.9413,.5353,1.0455;3.3399,.6713,1.9118;1.7038,-1.9017,1.0779;2.0884,-2.6638,1.5232;-.4876,-.6553,2.016;-.557,-.7284,2.9744;.2795,-1.2197,1.7514;-.9387,-.7632,-1.7827;-1.4259,-.8473,-2.6095;-1.5938,-.9473,-1.0591;-.1835,1.7407,-1.1972;-.9971,2.3054,-1.2432;-.4631,.8312,-1.4735;2.6312,-.3971,1.0551; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228894/Gau-27003.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228894/" 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/ CONF107 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 6 7 7 7 9 9 10 12 13 14 15 15 17 17 17 19 19 22 22 22 25 25 2 3 24 19 9 15 13 13 17 8 11 26 10 12 19 25 14 22 16 28 18 21 28 20 21 23 24 27 26 27 0.9785 0.9626 1.6695 1.7842 1.0166 1.5715 0.9625 1.6679 0.9935 0.9632 0.9635 1.6865 1.0027 1.1153 1.6416 1.3058 0.9812 1.7579 0.9632 0.9827 0.9629 1.7168 1.7676 0.9636 0.9884 0.9633 0.9933 1.6924 0.9914 0.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 6 4 4 16 6 6 6 18 18 21 2 2 2 10 10 20 14 14 14 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 26 26 10 12 12 6 14 14 16 28 28 18 21 28 21 28 28 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 104.7986 99.5851 106.5145 103.9268 105.7291 106.3954 103.9571 107.806 107.1701 104.6066 104.5158 103.0095 106.8349 98.8179 104.8103 106.4226 108.8539 109.5003 117.6659 118.0411 95.8686 107.1223 119.9687 109.0873 113.5863 98.728 106.1883 113.5796 107.4754 113.3026 105.998 112.4037 103.1088 109.5065 107.1048 106.1627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 9 9 13 17 1 7 22 15 1 9 13 9 9 13 17 1 7 22 15 2 4 6 10 12 14 21 24 26 27 28 2 4 6 10 12 14 21 24 26 27 28 19 15 17 19 25 22 19 22 25 25 17 19 15 17 19 25 22 19 22 25 25 17 5 13 1 5 1 4 4 4 1 10 7 5 13 1 5 1 4 4 4 1 10 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6192 176.5853 168.7666 179.6255 174.5471 168.3047 173.28 180.3289 174.344 167.716 172.4975 185.8846 184.2615 175.4874 181.2248 181.8279 175.1399 178.755 179.8144 180.603 185.0814 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 3 24 24 24 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 5 5 5 6 6 6 4 4 4 16 16 16 6 6 6 18 18 18 28 28 28 14 14 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 10 20 21 10 20 21 14 23 27 14 23 27 12 27 12 27 16 28 16 28 2 20 21 2 20 21 26 27 26 27 18 21 28 18 21 28 23 24 27 23 24 27 6 18 21 6 18 21 2 10 20 2 10 20 2 10 20 12 26 12 26 12 26 160.9376 -67.5739 56.8939 52.471 -176.0406 -51.5728 57.2758 -179.5225 -60.7833 -50.7731 72.4285 -168.8322 138.2229 -106.3401 28.1753 143.6123 -83.5829 23.7871 165.1197 -87.5102 -131.3189 90.6919 -19.6969 -20.3049 -158.2941 91.3171 -161.9166 83.3473 87.0571 -27.679 -100.2282 131.3318 29.4484 151.4396 22.9995 -78.8839 79.9417 -162.4927 -50.4512 -172.0782 -54.5125 57.5289 88.395 -146.5615 -22.2143 -163.8191 -38.7756 85.5716 17.0418 -91.552 152.4736 -106.3404 145.0658 29.0914 128.3054 19.7116 -96.2628 -59.6677 -175.3132 168.6437 52.9981 55.0234 -60.6222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 609.9026049438 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= 2.09D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00127 0.00188 0.00229 0.00248 0.00282 0.00354 0.00492 0.00536 0.00715 0.00875 0.01023 0.01164 0.01288 0.01438 0.01476 0.01680 0.01784 0.01926 0.02100 0.02584 0.03052 0.03188 0.03486 0.03627 0.03811 0.04110 0.04176 0.04498 0.04640 0.04909 0.05068 0.05241 0.05279 0.05719 0.05813 0.06027 0.06131 0.06210 0.06437 0.06722 0.06882 0.07014 0.07262 0.07440 0.07656 0.07761 0.07879 0.08170 0.08284 0.08770 0.08951 0.09603 0.10102 0.10588 0.10735 0.11155 0.14234 0.15794 0.32594 0.40899 0.42541 0.45959 0.46999 0.47257 0.47805 0.49136 0.49503 0.50012 0.51271 0.54704 0.54733 0.54790 0.54860 0.54895 0.54930 0.55162 0.56969 -5.42904186e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.85477 1.82400 3.27711 3.38390 1.92412 2.97735 1.82437 3.25549 1.87174 1.82563 1.82565 3.33382 1.90533 1.99659 3.06382 2.72005 1.85899 3.35773 1.82522 1.86074 1.82397 3.30931 3.37934 1.82552 1.86720 1.82463 1.86927 3.31966 1.86054 1.86287 1.83828 1.76492 1.93815 1.82769 1.93245 1.94482 1.82747 1.89335 1.88541 1.88501 1.83441 1.87861 1.94441 1.73975 1.84764 1.85875 1.87891 1.81459 2.09795 2.10292 1.68386 1.86062 2.04507 1.92887 2.00006 1.74250 1.86300 2.01742 1.86747 1.88439 1.85419 2.01338 1.80955 1.92201 1.86484 1.85662 3.03424 3.01972 3.09000 2.97645 3.14173 3.09406 2.90083 2.98528 3.14038 3.01378 2.86008 3.00818 3.24405 3.23682 3.05524 3.16640 3.20139 3.00393 3.13478 3.15256 3.09897 3.14097 2.87812 -1.14790 1.02879 0.87220 3.12937 -0.97714 0.87511 3.07368 -1.07330 -1.05324 1.14534 -3.00164 2.37344 -1.89641 0.34759 2.36092 -1.63587 0.28613 2.67697 -1.68421 -2.25092 1.68998 -0.26676 -0.28344 -2.62573 1.70072 -2.77284 1.49851 1.54530 -0.46654 -1.72752 2.26581 0.52000 2.60246 0.31261 -1.43321 1.40278 -2.82237 -0.89697 -2.88094 -0.82291 1.10249 1.53430 -2.64303 -0.36035 -2.76818 -0.66233 1.62035 0.39378 -1.48936 2.74035 -1.76582 2.63423 0.58075 2.22891 0.34578 -1.70770 -1.01394 -3.04876 2.97186 0.93704 0.94202 -1.09279 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00002 -0.00010 -0.00002 0.00007 -0.00001 -0.00018 0.00001 0.00000 0.00000 0.00013 -0.00006 0.00010 0.00024 -0.00028 -0.00001 -0.00011 -0.00001 -0.00003 -0.00001 0.00034 0.00021 -0.00001 -0.00004 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00000 0.00008 0.00010 0.00005 0.00010 0.00003 0.00028 0.00003 0.00008 -0.00010 -0.00020 -0.00002 -0.00005 0.00002 0.00006 -0.00000 0.00003 -0.00006 0.00003 0.00003 0.00009 0.00004 -0.00024 0.00001 0.00023 -0.00008 -0.00013 -0.00003 0.00001 -0.00003 -0.00001 -0.00013 -0.00008 0.00012 -0.00001 -0.00001 0.00004 0.00012 0.00003 0.00010 0.00009 -0.00008 0.00019 0.00027 0.00008 0.00006 -0.00011 0.00016 0.00001 0.00005 -0.00023 -0.00009 0.00016 0.00022 0.00017 -0.00016 -0.00005 0.00004 -0.00023 -0.00011 -0.00002 0.00010 0.00026 0.00026 0.00012 0.00027 0.00027 0.00134 0.00109 0.00122 0.00098 0.00058 0.00041 0.00049 0.00033 -0.00000 -0.00006 0.00001 0.00016 0.00010 0.00017 -0.00009 0.00005 -0.00022 -0.00008 0.00036 0.00041 0.00043 0.00015 0.00020 0.00022 -0.00053 -0.00051 -0.00064 -0.00014 -0.00012 -0.00025 -0.00021 -0.00018 -0.00025 -0.00042 -0.00039 -0.00046 -0.00013 -0.00008 -0.00006 -0.00001 0.00004 0.00006 -0.00007 -0.00002 0.00000 0.00002 0.00013 -0.00021 -0.00010 -0.00010 0.00001 -0.00001 -0.00001 0.00007 0.00006 -0.00001 0.00005 -0.00000 0.00006 -0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00015 -0.00000 0.00000 -0.00001 0.00013 -0.00009 -0.00000 -0.00002 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00002 0.00003 0.00009 -0.00002 -0.00003 0.00001 0.00014 -0.00002 0.00005 -0.00003 0.00006 -0.00007 0.00003 -0.00006 -0.00003 -0.00002 -0.00001 0.00007 -0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00009 -0.00010 -0.00002 -0.00001 -0.00003 0.00005 0.00002 0.00009 -0.00010 -0.00002 0.00002 0.00002 0.00003 -0.00009 -0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00005 -0.00007 0.00012 -0.00008 0.00007 -0.00011 0.00003 0.00008 0.00006 -0.00004 0.00014 0.00009 0.00007 0.00006 0.00004 0.00003 0.00001 -0.00005 0.00002 -0.00002 -0.00008 -0.00001 -0.00005 0.00005 0.00011 -0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00008 -0.00004 -0.00004 -0.00007 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 -0.00009 0.00004 0.00005 0.00006 0.00004 0.00009 0.00010 -0.00001 0.00004 0.00005 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 -0.00005 -0.00008 -0.00006 -0.00008 -0.00000 -0.00003 -0.00008 -0.00011 -0.00010 -0.00013 -0.00002 -0.00001 0.00009 -0.00003 -0.00003 0.00013 -0.00001 -0.00012 -0.00000 0.00000 -0.00000 0.00009 -0.00005 0.00007 0.00027 -0.00023 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00047 0.00012 -0.00001 -0.00006 -0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00002 0.00010 0.00019 0.00003 0.00007 0.00004 0.00042 0.00001 0.00012 -0.00013 -0.00015 -0.00009 -0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00010 0.00006 -0.00020 -0.00001 0.00032 -0.00018 -0.00014 -0.00004 -0.00002 0.00002 0.00001 -0.00004 -0.00017 0.00010 0.00001 0.00001 0.00007 0.00003 -0.00002 0.00006 0.00007 -0.00006 0.00017 0.00024 0.00003 -0.00002 0.00002 0.00008 0.00008 -0.00006 -0.00020 -0.00001 0.00022 0.00018 0.00031 -0.00007 0.00002 0.00010 -0.00018 -0.00009 -0.00001 0.00005 0.00027 0.00024 0.00003 0.00026 0.00022 0.00138 0.00121 0.00119 0.00101 0.00058 0.00037 0.00049 0.00028 0.00001 -0.00003 0.00005 0.00014 0.00009 0.00017 -0.00015 0.00007 -0.00022 -0.00001 0.00032 0.00037 0.00036 0.00007 0.00012 0.00011 -0.00063 -0.00061 -0.00073 -0.00009 -0.00008 -0.00019 -0.00017 -0.00009 -0.00016 -0.00043 -0.00034 -0.00041 -0.00019 -0.00012 -0.00012 -0.00006 0.00001 0.00001 -0.00015 -0.00008 -0.00008 0.00002 0.00010 -0.00029 -0.00021 -0.00020 -0.00012 1.85476 1.82399 3.27720 3.38387 1.92409 2.97747 1.82436 3.25537 1.87174 1.82563 1.82564 3.33392 1.90528 1.99666 3.06409 2.71981 1.85896 3.35777 1.82521 1.86072 1.82396 3.30978 3.37945 1.82551 1.86714 1.82462 1.86927 3.31960 1.86055 1.86287 1.83826 1.76492 1.93824 1.82770 1.93255 1.94501 1.82750 1.89342 1.88546 1.88543 1.83442 1.87874 1.94428 1.73960 1.84755 1.85874 1.87887 1.81462 2.09793 2.10294 1.68387 1.86063 2.04508 1.92897 2.00013 1.74229 1.86299 2.01773 1.86729 1.88425 1.85415 2.01337 1.80957 1.92202 1.86480 1.85645 3.03434 3.01974 3.09001 2.97652 3.14176 3.09404 2.90089 2.98536 3.14032 3.01396 2.86032 3.00821 3.24403 3.23684 3.05532 3.16648 3.20133 3.00374 3.13477 3.15278 3.09915 3.14127 2.87805 -1.14787 1.02889 0.87201 3.12928 -0.97715 0.87516 3.07395 -1.07306 -1.05320 1.14559 -3.00142 2.37483 -1.89520 0.34878 2.36194 -1.63529 0.28649 2.67746 -1.68394 -2.25090 1.68995 -0.26671 -0.28330 -2.62564 1.70089 -2.77298 1.49858 1.54508 -0.46654 -1.72720 2.26618 0.52035 2.60253 0.31273 -1.43310 1.40215 -2.82298 -0.89770 -2.88104 -0.82298 1.10230 1.53413 -2.64312 -0.36050 -2.76861 -0.66267 1.61994 0.39359 -1.48948 2.74023 -1.76588 2.63424 0.58076 2.22876 0.34570 -1.70778 -1.01393 -3.04866 2.97156 0.93683 0.94182 -1.09291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001726 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.650661e-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 6 7 7 7 9 9 10 12 13 14 15 15 17 17 17 19 19 22 22 22 25 25 2 3 24 19 9 15 13 13 17 8 11 26 10 12 19 25 14 22 16 28 18 21 28 20 21 23 24 27 26 27 0.9815 0.9652 1.7342 1.7907 1.0182 1.5755 0.9654 1.7227 0.9905 0.9661 0.9661 1.7642 1.0083 1.0566 1.6213 1.4394 0.9837 1.7768 0.9659 0.9847 0.9652 1.7512 1.7883 0.966 0.9881 0.9656 0.9892 1.7567 0.9846 0.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 6 4 4 16 6 6 6 18 18 21 2 2 2 10 10 20 14 14 14 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 26 26 10 12 12 6 14 14 16 28 28 18 21 28 21 28 28 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 105.3256 101.1225 111.0477 104.7188 110.7214 111.4297 104.7065 108.4807 108.0261 108.0029 105.104 107.6366 111.4064 99.6801 105.862 106.4987 107.6536 103.9681 120.2035 120.4884 96.4779 106.6057 117.1738 110.5163 114.5951 99.8377 106.7418 115.5894 106.9983 107.9676 106.2374 115.3584 103.6796 110.1232 106.8477 106.3766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 9 9 13 17 1 7 22 15 1 9 13 9 9 13 17 1 7 22 2 4 6 10 12 14 21 24 26 27 28 2 4 6 10 12 14 21 24 26 27 19 15 17 19 25 22 19 22 25 25 17 19 15 17 19 25 22 19 22 25 25 5 13 1 5 1 4 4 4 1 10 7 5 13 1 5 1 4 4 4 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0174 177.0437 170.5381 180.0078 177.2767 166.2054 171.044 179.9304 172.677 163.8706 172.3558 185.8701 185.4564 175.0526 181.4211 183.4264 172.1128 179.6095 180.6285 177.5578 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 3 24 24 24 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 5 5 5 6 6 6 4 4 4 16 16 16 6 6 6 18 18 18 28 28 28 14 14 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 25 25 25 25 25 10 20 21 10 20 21 14 23 27 14 23 27 12 27 12 27 16 28 16 28 2 20 21 2 20 21 26 27 26 27 18 21 28 18 21 28 23 24 27 23 24 27 6 18 21 6 18 21 2 10 20 2 10 20 2 10 20 12 26 12 26 12 164.9042 -65.7696 58.9452 49.9732 179.2994 -55.9858 50.14 176.1089 -61.4954 -60.346 65.6229 -171.9813 135.9883 -108.6562 19.9155 135.271 -93.7286 16.3938 153.3793 -96.4983 -128.9679 96.8288 -15.2841 -16.24 -150.4432 97.4438 -158.8719 85.8586 88.539 -26.7306 -98.9795 129.8213 29.7936 149.1102 17.911 -82.1167 80.3736 -161.7098 -51.3925 -165.0658 -47.1492 63.1681 87.9091 -151.4344 -20.6464 -158.6052 -37.9488 92.8393 22.5618 -85.3338 157.0107 -101.1741 150.9303 33.2748 127.7072 19.8116 -97.8439 -58.0946 -174.6808 170.2749 53.6887 53.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250947821 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:-2.555,-1.193,.2836;-1.8894,-1.0565,.9877;-2.7518,-2.1349,.3106;1.5441,1.2541,1.0694;1.8525,-2.1592,-1.9523;1.513,-2.1878,.1458;-2.3766,3.2716,-1.33;-2.2595,3.8245,-2.11;.577,1.5667,1.0946;.0848,.7969,1.5078;-2.3206,3.8923,-.5952;.2206,1.6584,.0418;1.1249,-2.5268,-1.4405;.3709,-1.9242,-1.6171;2.9413,.5353,1.0455;3.3398,.6713,1.9118;1.7038,-1.9017,1.0779;2.0884,-2.6638,1.5233;-.4876,-.6553,2.016;-.557,-.7284,2.9744;.2795,-1.2197,1.7514;-.9387,-.7632,-1.7827;-1.4259,-.8473,-2.6095;-1.5938,-.9473,-1.0591;-.1835,1.7407,-1.1972;-.9971,2.3054,-1.2432;-.4631,.8312,-1.4735;2.6312,-.3971,1.0551; 0.000000 0.978478 0.000000 0.962595 1.537907 0.000000 4.838206 4.139350 5.524109 0.000000 5.035757 4.884757 5.130384 4.569083 0.000000 4.190169 3.683036 4.268371 3.563779 2.125609 0.000000 4.750605 4.933746 5.662348 5.019879 6.911299 6.863833 0.000000 5.566996 5.792798 6.450967 5.584103 7.262066 7.447663 0.963160 0.000000 4.252406 3.602157 5.039566 1.016633 4.979235 3.983990 4.184450 4.838690 0.000000 3.525144 2.757334 4.251454 1.590842 4.882160 3.578151 4.498376 5.267780 1.002735 0.000000 5.166013 5.213696 6.110101 4.966569 7.475102 7.225885 0.963504 1.517474 4.081723 4.448577 0.000000 3.986626 3.566185 4.826669 1.723618 4.605812 4.058841 3.351122 3.933579 1.115289 1.705766 3.442978 0.000000 4.277066 4.140479 4.271867 4.557475 0.962519 1.667949 6.774518 7.227784 4.845981 4.563022 7.334228 4.531094 0.000000 3.564836 3.556159 3.675798 4.323765 1.537122 2.117019 5.884490 6.341044 4.425129 4.153396 6.489980 3.950862 0.981247 0.000000 5.811812 5.086540 6.331035 1.571478 4.175244 3.203844 6.435102 6.915473 2.579939 2.905529 6.453615 3.109783 4.342353 4.443572 0.000000 6.393405 5.584247 6.895414 2.067393 5.015468 3.824906 7.067448 7.580880 3.017072 3.282465 6.978604 3.768375 5.135308 5.291854 0.963223 0.000000 4.389827 3.692328 4.527235 3.159835 3.044741 0.993462 7.015020 7.658904 3.646819 3.176235 7.250203 3.993415 2.658608 3.006642 2.733394 3.161011 0.000000 5.026057 4.323518 5.017798 3.981485 3.519911 1.566825 7.956530 8.614060 4.512731 3.998912 8.179843 4.936049 3.119456 3.654926 3.345154 3.583238 0.962859 0.000000 2.750388 1.784232 3.197592 2.944393 4.846147 3.138233 5.494073 6.342837 2.630454 1.641576 5.555113 3.122854 4.248542 3.942874 3.757236 4.052120 2.689924 3.303414 0.000000 3.383503 2.414500 3.727116 3.460289 5.667879 3.796764 6.151305 7.034008 3.175923 2.211173 6.099437 3.860223 5.055108 4.834468 4.189960 4.274733 3.175602 3.584641 0.963638 0.000000 3.192103 2.305174 3.478853 2.860818 4.132153 2.244272 6.059887 6.841107 2.878173 2.040625 6.196796 3.348129 3.551293 3.442588 3.265586 3.601028 1.716813 2.325857 0.988409 1.560973 0.000000 2.658331 2.943608 3.090383 4.285862 3.125447 3.429257 4.307237 4.785242 4.000637 3.782703 4.999382 3.246137 2.736027 1.757941 4.973910 5.832099 4.057353 4.868797 3.826950 4.772500 3.765994 0.000000 3.124794 3.632911 3.455809 5.173999 3.591750 4.245676 4.416538 4.771733 4.853744 4.683667 5.226964 4.002316 3.270124 2.317964 5.860236 6.742366 4.950065 5.720950 4.723581 5.652268 4.697273 0.963251 0.000000 1.669458 2.070873 2.151113 4.384383 3.760793 3.555716 4.299428 4.931231 3.958637 3.528232 4.915791 3.360617 3.167292 2.264008 5.214848 5.982189 4.043728 4.813895 3.281035 4.170318 3.388574 0.993298 1.562654 0.000000 4.052555 3.938009 4.887681 2.891121 4.463699 4.484939 2.677881 3.079791 2.420957 2.877372 3.091766 1.305816 4.470179 3.730266 4.030738 4.819044 4.690900 5.653464 4.019657 4.861831 4.203889 2.680089 3.199292 3.038611 0.000000 4.122772 4.132277 5.020909 3.593143 5.343745 5.330926 1.686471 2.156976 2.913573 3.318682 2.165604 1.884849 5.281283 4.461006 4.886929 5.606519 5.511960 6.470424 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3.89481 3.91036 3.91705 3.92807 3.92999 3.93955 3.95619 3.96816 4.96329 4.97533 4.99081 5.00685 5.00945 5.03789 5.03942 5.07633 5.17316 5.37365 5.38373 5.40494 5.41200 5.42653 5.45902 5.46382 5.50965 5.59159 5.64020 5.65954 5.66634 5.67252 5.67721 5.68544 5.69160 5.72985 5.90758 49.85126 49.86341 49.88017 49.89876 49.91182 49.92346 49.92912 49.95227 49.97097 1-A. 1.6267 1.0590 2.4913 3.1582 -15.3429 -44.8134 -45.7721 -1.3030 16.1366 7.3586 19.9666 -9.5039 -10.4626 -1.3030 16.1366 7.3586 -55.5460 -7.5198 17.5848 -7.8842 75.9349 -12.8676 17.6836 -13.1636 19.3659 -8.0478 -691.7701 -743.5509 -416.6537 -199.1802 194.4992 107.7201 -11.5030 40.5596 52.3441 -329.9030 -294.4142 -240.0558 28.3922 73.7986 -12.9158 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 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3.174162 3.693048 2.932944 3.119060 3.786321 1.966243 3.693302 2.858118 4.351344 5.231311 4.567286 5.496655 3.925720 4.826592 4.116315 1.756688 2.339041 2.210502 0.985789 1.577478 0.000000 5.367347 4.607248 5.821006 1.993393 3.513061 2.243671 6.862049 7.467448 2.864279 2.873733 6.989079 3.372435 3.526654 3.819709 0.984662 1.556386 1.788269 2.425074 3.313711 3.822965 2.640316 4.767970 5.681117 4.910241 4.369251 5.235607 4.399575 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:-.674,-2.2599,1.5975;-.082,-1.5163,1.8422;-.1897,-3.0604,1.835;.5793,2.1628,.0811;1.9409,-1.0341,-2.5781;2.5965,-.5941,-.5034;-4.3338,.6681,-.0527;-4.9693,.9062,-.7403;-.2416,1.8459,.5934;.1077,1.1449,1.2283;-4.4588,1.3323,.6376;-.8987,1.3736,-.0859;1.9101,-1.5492,-1.7622;.9528,-1.6593,-1.5645;1.9508,2.438,-.6439;2.4106,3.1925,-.2538;2.8993,.0087,.2218;3.8225,-.2134,.3953;.8849,-.0224,2.0419;1.1443,.2184,2.9408;1.7161,-.0742,1.5101;-.7496,-1.8181,-1.0809;-1.2525,-2.5007,-1.5429;-.7562,-2.0695,-.1242;-1.7661,.7224,-1.0321;-2.6877,.6989,-.6864;-1.4685,-.2153,-1.0942;2.4522,1.6402,-.3581; 0.8035549 0.5188461 0.4501428 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= 321 321 321 321 321 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= 2.29D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 6.39996332e-01 4.16648960e-01 9.80137747e-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 -0.002039540 0.001182512 -0.000634719 0.002404087 0.001053099 0.002531131 -0.001608347 -0.002916640 0.000080713 -0.002321706 0.000965554 0.000047709 0.002758015 0.000414122 -0.002139114 -0.000061123 -0.000205731 0.000305336 -0.000596637 -0.001304561 0.000270709 -0.000415886 0.001594135 -0.003753234 0.000809820 0.000282458 0.000830850 0.000446467 0.000669459 -0.000243651 -0.000514571 0.001404224 0.003413813 0.000498818 -0.000224085 0.002057868 0.000138943 -0.002596774 0.000438238 -0.002596504 0.001866257 -0.000556235 0.001576257 0.001091771 -0.001739869 0.002268166 0.000912943 0.002307504 0.000061190 0.001113455 0.000070117 0.001013494 -0.001891974 0.001265334 -0.001556861 0.000108070 -0.000633032 -0.000782259 -0.000113836 0.002214903 0.001077590 -0.000479440 -0.000129277 0.001357412 -0.000273326 0.000023636 -0.001059038 -0.000142867 -0.002469637 -0.000083818 -0.000035963 -0.000273702 -0.000170138 0.001021073 -0.002838134 0.000673650 -0.000421446 -0.000279829 -0.000118388 -0.000553839 -0.000173450 -0.001159093 -0.002518650 0.000006023 0.003753234 0.001416343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767402650571 -688.767403686900 -0.000001036328 -688.767403692792 -0.000000005893 -688.767403696813 -0.000000004021 -688.767403697193 -0.000000000380 -688.767403697195 -0.000000000002 -688.767403697 6 6.863553148846e+02 -2.818796345242e+03 8.416420349642e+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) PT14593.400S Tue Aug 1 12:25:21 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 -0.732891 0.412851 0.325531 0.474985 0.312122 0.456228 -0.637934 0.328587 -0.697836 0.435653 0.327053 0.558574 -0.723757 0.418157 -0.721159 0.325324 -0.781290 0.345486 -0.719408 0.347942 0.411183 -0.775387 0.342489 0.460516 -0.844953 0.476145 0.455562 0.420226 1.00000 -19.17388 -19.14395 -19.14110 -19.13774 -19.13462 -19.13426 -19.12913 -19.12844 -19.12743 -1.07919 -1.03569 -1.03253 -1.02842 -1.02729 -1.01935 -1.01254 -1.00897 -1.00442 -0.57400 -0.56954 -0.55585 -0.54756 -0.54497 -0.54208 -0.54062 -0.53773 -0.53590 -0.53273 -0.44913 -0.43740 -0.43074 -0.42022 -0.41324 -0.39961 -0.39618 -0.39267 -0.37856 -0.34421 -0.34103 -0.33690 -0.33485 -0.33386 -0.33190 -0.32809 -0.32602 0.00003 0.02775 0.04035 0.04455 0.06190 0.07575 0.08065 0.09433 0.09952 0.10524 0.12228 0.12751 0.13145 0.13344 0.13535 0.14061 0.14624 0.15575 0.16140 0.16980 0.17297 0.18293 0.18471 0.19206 0.19965 0.20305 0.20786 0.21439 0.22362 0.22694 0.23478 0.24211 0.24698 0.25193 0.25981 0.26360 0.26863 0.27410 0.27761 0.28612 0.28993 0.29096 0.30278 0.31506 0.32333 0.33457 0.34126 0.34589 0.35549 0.38068 0.39260 0.40098 0.44888 0.46481 0.46935 0.48731 0.50182 0.50406 0.51405 0.52473 0.53589 0.54231 0.56036 0.56648 0.57611 0.58916 0.60771 0.61089 0.61727 0.63688 0.64758 0.65944 0.67389 0.69214 0.92163 0.93615 0.94391 0.95121 0.96035 0.97093 0.98094 0.99168 0.99965 1.00933 1.01124 1.01468 1.02259 1.02918 1.04124 1.05023 1.05907 1.07125 1.07294 1.08586 1.09682 1.10761 1.11167 1.12298 1.12979 1.14305 1.17039 1.19545 1.20735 1.22506 1.24746 1.25849 1.26936 1.27452 1.28755 1.29190 1.30541 1.31748 1.32927 1.34118 1.34860 1.36269 1.37741 1.38744 1.39132 1.39973 1.42850 1.43359 1.44435 1.46917 1.49250 1.51770 1.53100 1.55024 1.56782 1.58133 1.59110 1.60476 1.61410 1.62265 1.63664 1.65568 1.66417 1.69974 1.70577 1.71865 1.73339 1.75138 1.77495 1.81368 1.84191 1.86638 1.90180 1.97040 2.00762 2.01276 2.02105 2.03235 2.03828 2.05321 2.08613 2.17661 2.22615 2.23086 2.26315 2.28675 2.30350 2.32514 2.36195 2.37384 2.39369 2.40951 2.43052 2.55149 2.56212 2.56979 2.58028 2.59340 2.61258 2.63025 2.65898 2.68819 2.69368 2.70928 2.72984 2.76253 2.77798 2.80070 2.80407 2.83751 2.84664 2.86468 3.06122 3.07573 3.08814 3.09509 3.10515 3.10551 3.11395 3.12123 3.13225 3.13737 3.14138 3.15987 3.16393 3.17007 3.18941 3.23736 3.25688 3.28329 3.29329 3.29773 3.30243 3.30979 3.31785 3.32381 3.33273 3.34892 3.49226 3.66462 3.67329 3.68004 3.70436 3.71194 3.72624 3.73497 3.74108 3.85427 3.86952 3.88189 3.90123 3.91000 3.91688 3.91892 3.93212 3.93854 3.94815 4.96115 4.96697 4.98435 5.00172 5.00831 5.03142 5.03449 5.06464 5.14732 5.36642 5.37480 5.39078 5.40627 5.41331 5.44798 5.46446 5.48709 5.59199 5.62670 5.64996 5.65284 5.66486 5.67334 5.67344 5.68675 5.72776 5.79961 49.84617 49.85409 49.87626 49.88963 49.90334 49.91696 49.92270 49.94184 49.95622 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 -0.736981 0.414290 0.326203 0.486571 0.311838 0.437098 -0.646588 0.329062 -0.657354 0.453455 0.326046 0.544838 -0.725872 0.415798 -0.728301 0.337073 -0.763207 0.349577 -0.718183 0.350485 0.411049 -0.747518 0.342026 0.430572 -0.845966 0.456886 0.433248 0.413851 1.00000 8.81620062e-01 6.23559529e-01 1.33865464e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2409 1.5849 3.4025 4.3716 -12.9871 -41.3481 -44.6565 -1.5112 13.2490 6.0685 20.0101 -8.3508 -11.6593 -1.5112 13.2490 6.0685 -58.8578 -4.8821 22.6494 -3.6030 81.1047 -2.2456 16.8835 -12.7574 17.2636 -15.5289 -632.5408 -669.4496 -418.9956 -242.9371 148.9045 114.6469 -20.5736 38.7843 40.1407 -310.3518 -315.6477 -239.6741 25.8208 64.7637 -7.6191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7674037 4.14E-9 9.011E-6 -8.0231056,4.8075986,3.215507,-7.8155176,10.4985367,-8.12044 C01 [X(H19O9)] 0.2478045 -0.1748214 1.6929581 0.000003570 -0.000003040 0.000011419 -0.000008240 0.000000132 -0.000007808 0.000001162 0.000004515 0.000000914 -0.000004655 0.000003275 0.000004941 -0.000009922 -0.000004409 -0.000008382 -0.000009980 -0.000001809 0.000005465 0.000002869 0.000000306 0.000013465 0.000001878 -0.000002076 -0.000007660 -0.000004037 -0.000003804 -0.000005467 0.000009043 0.000004818 -0.000002548 -0.000004531 0.000001110 0.000001041 0.000003675 0.000011757 0.000000401 -0.000001156 0.000018955 0.000005654 0.000019688 -0.000012098 0.000010818 0.000005557 -0.000003385 -0.000010684 -0.000009420 -0.000001725 0.000002089 0.000022190 -0.000005463 -0.000007441 -0.000003248 0.000006299 0.000000707 0.000006269 -0.000015395 0.000003355 0.000003406 -0.000002048 -0.000003870 -0.000021818 0.000014658 0.000010412 -0.000005678 0.000004209 -0.000013224 -0.000007062 0.000009245 0.000008654 0.000004033 -0.000008370 -0.000004154 0.000028126 -0.000010865 0.000015471 -0.000017261 -0.000005742 -0.000014375 -0.000010656 0.000005985 -0.000007253 0.000006199 -0.000005034 -0.000001941 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:-2.5625,-1.2463,.305;-1.8777,-1.1091,.9946;-2.8338,-2.1683,.3947;1.5597,1.1837,1.0352;1.9342,-2.0198,-1.9216;1.5588,-2.1941,.2594;-2.3857,3.4283,-1.3704;-2.308,4.0517,-2.1043;.5912,1.4963,1.0701;.0897,.729,1.49;-2.4319,3.9832,-.5809;.2411,1.6131,.0802;1.2045,-2.397,-1.4143;.427,-1.8323,-1.6249;2.9648,.4719,.9983;3.4975,.7033,1.77;1.7338,-1.9756,1.2095;2.1099,-2.7699,1.6086;-.4969,-.6753,2.049;-.6465,-.6972,3.0031;.2753,-1.2647,1.8684;-1.001,-.8044,-1.8724;-1.4835,-.9519,-2.6956;-1.6343,-1.008,-1.1403;-.2121,1.7483,-1.2793;-.9916,2.3484,-1.3184;-.5308,.8599,-1.5639;2.6815,-.4609,1.1367; Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization basicity/ CONF107 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:-2.5625,-1.2463,.305;-1.8777,-1.1091,.9946;-2.8338,-2.1683,.3947;1.5597,1.1837,1.0352;1.9342,-2.0198,-1.9216;1.5588,-2.1941,.2594;-2.3857,3.4283,-1.3704;-2.308,4.0517,-2.1043;.5912,1.4963,1.0701;.0897,.729,1.49;-2.4319,3.9832,-.5809;.2411,1.6131,.0802;1.2045,-2.397,-1.4143;.427,-1.8323,-1.6249;2.9648,.4719,.9983;3.4975,.7033,1.77;1.7338,-1.9756,1.2095;2.1099,-2.7699,1.6086;-.4969,-.6753,2.049;-.6465,-.6972,3.0031;.2753,-1.2647,1.8684;-1.001,-.8044,-1.8724;-1.4835,-.9519,-2.6956;-1.6343,-1.008,-1.1403;-.2121,1.7483,-1.2793;-.9916,2.3484,-1.3184;-.5308,.8599,-1.5639;2.6815,-.4609,1.1367; Optimization basicity/ CONF107 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/CONF107/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 6 7 7 7 9 9 10 12 13 14 15 15 17 17 17 19 19 22 22 22 25 25 2 3 24 19 9 15 13 13 17 8 11 26 10 12 19 25 14 22 16 28 18 21 28 20 21 23 24 27 26 27 0.9815 0.9652 1.7342 1.7907 1.0182 1.5755 0.9654 1.7227 0.9905 0.9661 0.9661 1.7642 1.0083 1.0566 1.6213 1.4394 0.9837 1.7768 0.9659 0.9847 0.9652 1.7512 1.7883 0.966 0.9881 0.9656 0.9892 1.7567 0.9846 0.9858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 6 4 4 16 6 6 6 18 18 21 2 2 2 10 10 20 14 14 14 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 26 26 10 12 12 6 14 14 16 28 28 18 21 28 21 28 28 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 105.3256 101.1225 111.0477 104.7188 110.7214 111.4297 104.7065 108.4807 108.0261 108.0029 105.104 107.6366 111.4064 99.6801 105.862 106.4987 107.6536 103.9681 120.2035 120.4884 96.4779 106.6057 117.1738 110.5163 114.5951 99.8377 106.7418 115.5894 106.9983 107.9676 106.2374 115.3584 103.6796 110.1232 106.8477 106.3766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 9 9 13 17 1 7 22 15 1 9 13 9 9 13 17 1 7 22 15 2 4 6 10 12 14 21 24 26 27 28 2 4 6 10 12 14 21 24 26 27 28 19 15 17 19 25 22 19 22 25 25 17 19 15 17 19 25 22 19 22 25 25 17 5 13 1 5 1 4 4 4 1 10 7 5 13 1 5 1 4 4 4 1 10 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0174 177.0437 170.5381 180.0078 177.2767 166.2054 171.044 179.9304 172.677 163.8706 172.3558 185.8701 185.4564 175.0526 181.4211 183.4264 172.1128 179.6095 180.6285 177.5578 179.9642 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 3 24 24 24 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 5 5 5 6 6 6 4 4 4 16 16 16 6 6 6 18 18 18 28 28 28 14 14 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 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-58.0946 -174.6808 170.2749 53.6887 53.974 -62.6122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00067 0.00087 0.00124 0.00130 0.00155 0.00193 0.00234 0.00256 0.00303 0.00331 0.00416 0.00490 0.00535 0.00554 0.00606 0.00646 0.00680 0.00706 0.00791 0.00827 0.00903 0.00972 0.01001 0.01094 0.01160 0.01221 0.01265 0.01308 0.01361 0.01405 0.01439 0.01446 0.01550 0.01598 0.01686 0.01766 0.01782 0.01861 0.02000 0.02036 0.02085 0.02305 0.02384 0.02453 0.02555 0.02974 0.03147 0.03503 0.04136 0.04337 0.04438 0.05154 0.05296 0.05607 0.06066 0.06255 0.06529 0.08344 0.29183 0.34081 0.35245 0.41268 0.42197 0.43039 0.43604 0.44408 0.45375 0.45557 0.45965 0.52327 0.52377 0.52450 0.52546 0.52599 0.52616 0.52621 0.52693 Angle between quadratic step and forces= 63.53 degrees. 1 2 0.00083817 0.00000057 0.00000049 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.85477 1.82400 3.27711 3.38390 1.92412 2.97735 1.82437 3.25549 1.87174 1.82563 1.82565 3.33382 1.90533 1.99659 3.06382 2.72005 1.85899 3.35773 1.82522 1.86074 1.82397 3.30931 3.37934 1.82552 1.86720 1.82463 1.86927 3.31966 1.86054 1.86287 1.83828 1.76492 1.93815 1.82769 1.93245 1.94482 1.82747 1.89335 1.88541 1.88501 1.83441 1.87861 1.94441 1.73975 1.84764 1.85875 1.87891 1.81459 2.09795 2.10292 1.68386 1.86062 2.04507 1.92887 2.00006 1.74250 1.86300 2.01742 1.86747 1.88439 1.85419 2.01338 1.80955 1.92201 1.86484 1.85662 3.03424 3.01972 3.09000 2.97645 3.14173 3.09406 2.90083 2.98528 3.14038 3.01378 2.86008 3.00818 3.24405 3.23682 3.05524 3.16640 3.20139 3.00393 3.13478 3.15256 3.09897 3.14097 2.87812 -1.14790 1.02879 0.87220 3.12937 -0.97714 0.87511 3.07368 -1.07330 -1.05324 1.14534 -3.00164 2.37344 -1.89641 0.34759 2.36092 -1.63587 0.28613 2.67697 -1.68421 -2.25092 1.68998 -0.26676 -0.28344 -2.62573 1.70072 -2.77284 1.49851 1.54530 -0.46654 -1.72752 2.26581 0.52000 2.60246 0.31261 -1.43321 1.40278 -2.82237 -0.89697 -2.88094 -0.82291 1.10249 1.53430 -2.64303 -0.36035 -2.76818 -0.66233 1.62035 0.39378 -1.48936 2.74035 -1.76582 2.63423 0.58075 2.22891 0.34578 -1.70770 -1.01394 -3.04876 2.97186 0.93704 0.94202 -1.09279 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00003 -0.00001 0.00021 0.00019 -0.00002 0.00022 -0.00001 -0.00008 -0.00002 0.00001 -0.00000 -0.00020 -0.00011 0.00017 0.00068 -0.00051 -0.00011 0.00075 0.00000 0.00003 -0.00001 0.00112 -0.00054 -0.00001 -0.00012 -0.00001 -0.00002 -0.00045 0.00004 0.00005 -0.00000 0.00018 0.00009 0.00005 -0.00021 0.00084 0.00005 -0.00000 0.00002 0.00105 -0.00002 0.00087 -0.00094 -0.00014 -0.00015 0.00004 -0.00073 0.00015 -0.00016 0.00016 0.00048 0.00017 -0.00010 0.00020 0.00004 -0.00027 -0.00006 0.00226 -0.00059 -0.00134 -0.00003 -0.00089 0.00046 -0.00008 0.00031 -0.00026 0.00018 0.00017 0.00020 0.00007 -0.00011 -0.00015 -0.00033 -0.00003 -0.00026 0.00048 0.00008 0.00016 -0.00014 0.00006 0.00004 0.00005 -0.00002 -0.00019 0.00006 0.00012 0.00030 0.00059 -0.00036 -0.00022 -0.00024 -0.00057 -0.00043 -0.00045 -0.00021 0.00214 0.00128 -0.00033 0.00202 0.00116 0.00079 0.00088 0.00029 0.00039 0.00107 0.00060 0.00098 0.00051 -0.00011 -0.00014 0.00005 -0.00008 -0.00011 0.00008 0.00045 0.00063 0.00042 0.00060 0.00036 0.00100 0.00060 -0.00048 0.00016 -0.00023 -0.00234 -0.00144 -0.00176 -0.00079 0.00011 -0.00021 -0.00087 -0.00048 -0.00024 -0.00214 -0.00174 -0.00151 -0.00023 -0.00024 -0.00005 0.00055 0.00055 0.00073 -0.00005 -0.00006 0.00013 -0.00019 -0.00020 -0.00133 -0.00134 -0.00107 -0.00108 -0.00003 -0.00001 0.00021 0.00019 -0.00002 0.00022 -0.00001 -0.00008 -0.00002 0.00001 -0.00000 -0.00020 -0.00011 0.00017 0.00068 -0.00051 -0.00011 0.00075 0.00000 0.00003 -0.00001 0.00112 -0.00054 -0.00001 -0.00012 -0.00001 -0.00002 -0.00045 0.00004 0.00005 -0.00000 0.00018 0.00009 0.00005 -0.00021 0.00084 0.00005 -0.00000 0.00002 0.00105 -0.00002 0.00087 -0.00094 -0.00014 -0.00015 0.00004 -0.00073 0.00015 -0.00016 0.00016 0.00048 0.00017 -0.00010 0.00020 0.00004 -0.00027 -0.00006 0.00226 -0.00059 -0.00134 -0.00003 -0.00089 0.00046 -0.00008 0.00031 -0.00026 0.00018 0.00017 0.00020 0.00007 -0.00011 -0.00015 -0.00033 -0.00003 -0.00026 0.00048 0.00008 0.00016 -0.00014 0.00006 0.00004 0.00005 -0.00002 -0.00019 0.00006 0.00012 0.00030 0.00059 -0.00036 -0.00022 -0.00024 -0.00057 -0.00043 -0.00045 -0.00021 0.00214 0.00128 -0.00033 0.00202 0.00116 0.00079 0.00088 0.00029 0.00039 0.00107 0.00060 0.00098 0.00051 -0.00011 -0.00014 0.00005 -0.00008 -0.00011 0.00008 0.00045 0.00063 0.00042 0.00060 0.00036 0.00100 0.00060 -0.00048 0.00016 -0.00023 -0.00234 -0.00144 -0.00176 -0.00079 0.00011 -0.00021 -0.00087 -0.00048 -0.00024 -0.00214 -0.00174 -0.00151 -0.00023 -0.00024 -0.00005 0.00055 0.00055 0.00073 -0.00005 -0.00006 0.00013 -0.00019 -0.00020 -0.00133 -0.00134 -0.00107 -0.00108 1.85474 1.82399 3.27733 3.38409 1.92410 2.97757 1.82436 3.25541 1.87172 1.82564 1.82564 3.33362 1.90523 1.99676 3.06450 2.71954 1.85889 3.35848 1.82522 1.86077 1.82396 3.31043 3.37880 1.82551 1.86708 1.82462 1.86925 3.31921 1.86059 1.86292 1.83828 1.76510 1.93824 1.82774 1.93224 1.94566 1.82752 1.89334 1.88543 1.88606 1.83439 1.87948 1.94347 1.73961 1.84749 1.85879 1.87818 1.81473 2.09779 2.10308 1.68434 1.86079 2.04497 1.92908 2.00011 1.74222 1.86293 2.01967 1.86689 1.88305 1.85417 2.01249 1.81001 1.92193 1.86516 1.85637 3.03442 3.01990 3.09020 2.97653 3.14162 3.09391 2.90050 2.98525 3.14012 3.01426 2.86016 3.00834 3.24391 3.23689 3.05528 3.16644 3.20137 3.00374 3.13484 3.15268 3.09927 3.14156 2.87776 -1.14811 1.02855 0.87163 3.12894 -0.97759 0.87490 3.07582 -1.07202 -1.05357 1.14735 -3.00048 2.37423 -1.89553 0.34789 2.36131 -1.63481 0.28672 2.67795 -1.68370 -2.25103 1.68984 -0.26671 -0.28352 -2.62584 1.70080 -2.77239 1.49915 1.54571 -0.46594 -1.72716 2.26680 0.52060 2.60199 0.31277 -1.43344 1.40044 -2.82381 -0.89873 -2.88173 -0.82279 1.10228 1.53343 -2.64351 -0.36059 -2.77032 -0.66407 1.61884 0.39355 -1.48959 2.74030 -1.76527 2.63478 0.58149 2.22886 0.34572 -1.70757 -1.01413 -3.04896 2.97053 0.93570 0.94096 -1.09387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004032 0.000838 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.697291e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 602.0434463566 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) -0.0242844771 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981503 0.000000 0.965217 1.547829 0.000000 4.840523 4.132098 5.563137 0.000000 5.077011 4.885041 5.302880 4.375515 0.000000 4.229106 3.677898 4.394713 3.465734 2.219881 0.000000 4.968966 5.141953 5.885452 5.137172 6.974742 7.058767 0.000000 5.825711 6.035126 6.723849 5.748080 7.408960 7.716788 0.966081 0.000000 4.248933 3.590183 5.061215 1.018202 4.807953 3.900249 4.307084 5.001298 0.000000 3.512853 2.737622 4.259149 1.604545 4.753615 3.495276 4.647089 5.450533 1.008258 0.000000 5.305648 5.359214 6.241330 5.136288 7.542968 7.402059 0.966090 1.530003 4.248560 4.608345 0.000000 4.010850 3.568725 4.883897 1.683760 4.480105 4.032721 3.506992 4.149290 1.056551 1.670983 3.633098 0.000000 4.297712 4.118388 4.430853 4.352850 0.965415 1.722732 6.842923 7.375604 4.658931 4.410137 7.390871 4.386583 0.000000 3.606276 3.563222 3.850262 4.177995 1.547484 2.227660 5.970800 6.506301 4.286007 4.046844 6.563835 3.848736 0.983737 0.000000 5.829584 5.094043 6.399869 1.575544 3.974492 3.103291 6.555774 7.088235 2.586125 2.928160 6.629266 3.092527 4.141224 4.316405 0.000000 6.532322 5.725291 7.086795 2.127454 4.846365 3.799404 7.204142 7.741198 3.092731 3.419427 7.172352 3.779904 5.000935 5.232901 0.965864 0.000000 4.450653 3.720197 4.643676 3.168953 3.137788 0.990485 7.268330 7.977868 3.657718 3.177553 7.487755 4.047530 2.709583 3.124470 2.747820 3.256004 0.000000 5.084517 4.363056 5.125972 4.032723 3.613245 1.567062 8.216009 8.935223 4.560325 4.042009 8.427736 5.003929 3.177495 3.763902 3.407758 3.743620 0.965203 0.000000 2.763035 1.790684 3.229027 2.951846 4.845956 3.120127 5.665644 6.547896 2.618784 1.621304 5.688797 3.107691 4.225308 3.961081 3.795184 4.234826 2.715077 3.372964 0.000000 3.354490 2.391601 3.708384 3.503989 5.715040 3.825160 6.258793 7.169309 3.174875 2.205800 6.159488 3.830014 5.082200 4.884654 4.292722 4.544739 3.243021 3.720027 0.966023 0.000000 3.240010 2.328747 3.557320 2.887645 4.205427 2.258284 6.292424 7.121775 2.891333 2.037732 6.392825 3.388268 3.594601 3.542367 3.317544 3.776931 1.751212 2.387263 0.988080 1.568252 0.000000 2.715646 3.013496 3.218567 4.354715 3.177259 3.609479 4.481639 5.034240 4.060381 3.853117 5.161052 3.346546 2.758735 1.776836 5.059387 5.981394 4.283598 5.065430 3.955792 4.889586 3.979225 0.000000 3.202323 3.714569 3.585131 5.266956 3.663320 4.419336 4.664451 5.105498 4.947657 4.777025 5.452293 4.154347 3.309896 2.360395 5.954812 6.891477 5.162277 5.894410 4.854037 5.765551 4.901162 0.965553 0.000000 1.734173 2.151139 2.267447 4.442757 3.790516 3.682621 4.505425 5.194636 4.013821 3.592769 5.085442 3.446295 3.172234 2.272282 5.283529 6.142836 4.219257 4.967901 3.402401 4.270919 3.572782 0.989177 1.563614 0.000000 4.123351 4.013664 5.001487 2.968953 4.383741 4.587539 2.748704 3.221695 2.495752 2.966324 3.226526 1.439387 4.382686 3.653550 4.112067 4.914432 4.883449 5.843423 4.127053 4.950597 4.384432 2.736785 3.303550 3.104691 0.000000 4.245628 4.253206 5.170005 3.661276 5.291993 5.443166 1.764183 2.291665 2.989455 3.417450 2.300235 2.004073 5.229798 4.425481 4.953932 5.691853 5.702248 6.662142 4.552724 5.298196 4.981481 3.201080 3.609834 3.422052 0.984557 0.000000 3.472326 3.498180 4.279015 3.351121 3.807378 4.125174 3.174162 3.693048 2.932944 3.119060 3.786321 1.966243 3.693302 2.858118 4.351344 5.231311 4.567286 5.496655 3.925720 4.826592 4.116315 1.756688 2.339041 2.210502 0.985789 1.577478 0.000000 5.367347 4.607248 5.821006 1.993393 3.513061 2.243671 6.862049 7.467448 2.864279 2.873733 6.989079 3.372435 3.526654 3.819709 0.984662 1.556386 1.788269 2.425074 3.313711 3.822965 2.640316 4.767970 5.681117 4.910241 4.369251 5.235607 4.399575 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:-.674,-2.2599,1.5975;-.082,-1.5163,1.8422;-.1897,-3.0604,1.835;.5793,2.1628,.0811;1.9409,-1.0341,-2.5781;2.5965,-.5941,-.5034;-4.3338,.6681,-.0527;-4.9693,.9062,-.7403;-.2416,1.8459,.5934;.1077,1.1449,1.2283;-4.4588,1.3323,.6376;-.8987,1.3736,-.0859;1.9101,-1.5492,-1.7622;.9528,-1.6593,-1.5645;1.9508,2.438,-.6439;2.4106,3.1925,-.2538;2.8993,.0087,.2218;3.8225,-.2134,.3953;.8849,-.0224,2.0419;1.1443,.2184,2.9408;1.7161,-.0742,1.5101;-.7496,-1.8181,-1.0809;-1.2525,-2.5007,-1.5429;-.7562,-2.0695,-.1242;-1.7661,.7224,-1.0321;-2.6877,.6989,-.6864;-1.4685,-.2153,-1.0942;2.4522,1.6402,-.3581; 0.8035549 0.5188461 0.4501428 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= 2.29D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767403697185 -688.767403697 1 6.863553172442e+02 -2.818796370144e+03 8.416420575058e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.63D+01 1.01D+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= 1.02D+00 1.55D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.85D-03 1.30D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.69D-05 5.26D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.69D-08 2.21D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.87D-11 5.14D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.63D-14 2.80D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 3.42D-17 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.998 2.100 93.987 0.442 0.281 94.748 90.936 1.664 87.911 1.260 0.663 88.718 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4359.600S Tue Aug 1 12:34:30 2023 -19.17388 -19.14395 -19.14110 -19.13774 -19.13462 -19.13426 -19.12913 -19.12844 -19.12743 -1.07919 -1.03569 -1.03253 -1.02842 -1.02729 -1.01935 -1.01254 -1.00897 -1.00442 -0.57400 -0.56954 -0.55585 -0.54756 -0.54497 -0.54208 -0.54062 -0.53773 -0.53590 -0.53273 -0.44913 -0.43740 -0.43074 -0.42022 -0.41324 -0.39961 -0.39618 -0.39267 -0.37856 -0.34421 -0.34103 -0.33690 -0.33485 -0.33386 -0.33190 -0.32809 -0.32602 0.00003 0.02775 0.04035 0.04455 0.06190 0.07575 0.08065 0.09433 0.09952 0.10524 0.12228 0.12751 0.13145 0.13344 0.13535 0.14061 0.14624 0.15575 0.16140 0.16980 0.17297 0.18293 0.18471 0.19206 0.19965 0.20305 0.20786 0.21439 0.22362 0.22694 0.23478 0.24211 0.24698 0.25193 0.25981 0.26360 0.26863 0.27410 0.27761 0.28612 0.28993 0.29096 0.30278 0.31506 0.32333 0.33457 0.34126 0.34589 0.35549 0.38068 0.39260 0.40098 0.44888 0.46481 0.46935 0.48731 0.50182 0.50406 0.51405 0.52473 0.53589 0.54231 0.56036 0.56648 0.57611 0.58916 0.60771 0.61089 0.61727 0.63688 0.64758 0.65944 0.67389 0.69214 0.92163 0.93615 0.94391 0.95121 0.96035 0.97093 0.98094 0.99168 0.99965 1.00933 1.01124 1.01468 1.02259 1.02918 1.04124 1.05023 1.05907 1.07125 1.07294 1.08586 1.09682 1.10761 1.11167 1.12298 1.12979 1.14305 1.17039 1.19545 1.20735 1.22506 1.24746 1.25849 1.26936 1.27452 1.28755 1.29190 1.30541 1.31748 1.32927 1.34118 1.34860 1.36269 1.37741 1.38744 1.39132 1.39973 1.42850 1.43359 1.44435 1.46917 1.49250 1.51770 1.53100 1.55024 1.56782 1.58133 1.59110 1.60476 1.61410 1.62265 1.63664 1.65568 1.66417 1.69974 1.70577 1.71865 1.73339 1.75138 1.77495 1.81368 1.84191 1.86638 1.90180 1.97040 2.00762 2.01276 2.02105 2.03235 2.03828 2.05321 2.08613 2.17661 2.22615 2.23086 2.26315 2.28675 2.30350 2.32514 2.36195 2.37384 2.39369 2.40951 2.43052 2.55149 2.56212 2.56979 2.58028 2.59340 2.61258 2.63025 2.65898 2.68819 2.69368 2.70928 2.72984 2.76253 2.77798 2.80070 2.80407 2.83751 2.84664 2.86468 3.06122 3.07573 3.08814 3.09509 3.10515 3.10551 3.11395 3.12123 3.13225 3.13737 3.14138 3.15987 3.16393 3.17007 3.18941 3.23736 3.25688 3.28329 3.29329 3.29773 3.30243 3.30979 3.31785 3.32381 3.33273 3.34892 3.49226 3.66462 3.67329 3.68004 3.70436 3.71194 3.72624 3.73497 3.74108 3.85427 3.86952 3.88189 3.90123 3.91000 3.91688 3.91892 3.93212 3.93854 3.94815 4.96115 4.96697 4.98435 5.00172 5.00831 5.03142 5.03449 5.06464 5.14732 5.36642 5.37480 5.39078 5.40627 5.41331 5.44798 5.46446 5.48709 5.59199 5.62670 5.64996 5.65284 5.66486 5.67334 5.67344 5.68675 5.72776 5.79961 49.84617 49.85409 49.87626 49.88963 49.90334 49.91696 49.92270 49.94184 49.95622 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 -0.736981 0.414290 0.326203 0.486571 0.311838 0.437098 -0.646588 0.329062 -0.657354 0.453455 0.326046 0.544838 -0.725871 0.415798 -0.728301 0.337073 -0.763207 0.349577 -0.718183 0.350485 0.411049 -0.747518 0.342026 0.430572 -0.845966 0.456886 0.433248 0.413851 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 0.003513 0.008520 0.827510 0.001765 0.022623 0.023468 0.043352 0.025081 0.044168 1.00000 8.81620184e-01 6.23559508e-01 1.33865464e+00 9.79981322e+01 2.09983122e+00 9.39868491e+01 4.42431385e-01 2.80644085e-01 9.47484496e+01 0.0006 0.0010 0.0013 1.7601 9.8991 14.5042 24.9644 34.6586 40.7119 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 24.8299 34.3889 40.4857 45.1839 49.3470 64.6684 72.8767 78.1270 95.3850 125.3524 158.2281 177.9383 186.0035 191.9469 214.1093 219.6566 235.6875 258.9549 262.4152 271.4630 274.7501 277.5470 286.5178 295.6783 298.9676 310.4552 326.4549 341.0287 352.8492 367.3542 398.0041 437.8013 447.7219 461.6946 497.7146 547.4679 621.4842 669.1658 729.7087 735.3786 756.5372 786.9279 805.4502 829.3347 858.4327 903.2798 948.1648 1054.9180 1401.0702 1595.6827 1599.3012 1608.7163 1614.1726 1618.7652 1621.3912 1629.5948 1639.2914 1711.2515 1739.1815 2069.9044 2774.1802 2991.9398 3262.0333 3293.0859 3342.7695 3380.4221 3406.8787 3424.0073 3445.2935 3478.3755 3778.7166 3818.4849 3821.0564 3824.2713 3826.6502 3828.3643 3830.2411 3857.5965 5.3880 5.1096 5.0904 5.2469 5.3089 6.2067 5.4078 6.3665 6.3420 6.6869 1.0332 4.9891 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38.7843 40.1407 -310.3518 -315.6477 -239.6741 25.8208 64.7637 -7.6191 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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 -688.7674037 6.681E-10 9.01E-6 0.2315997 0.2544832 -688.5129205 -688.5119763 -688.5878599 -8.0231061,4.8075991,3.215507,-7.815518,10.4985371,-8.1204406 C01 [X(H19O9)] 0.2478046 -0.1748215 1.6929581 -1.0742388 -0.1011062 0.0582667 -0.0787685 -0.6763625 -0.0801693 0.0487146 -0.1024651 -1.0989248 0.7331808 0.1020284 0.2633492 0.1119909 0.3907099 0.1433756 0.2674665 0.1266345 0.6081238 0.423258 0.0192244 -0.0331759 -0.016435 0.3083974 0.0313293 -0.0113821 0.0735396 0.3730058 1.4192657 -0.3839239 0.0657116 -0.3631441 0.5387931 0.000332 0.0361234 0.0039002 0.3517512 0.3730638 -0.0022252 0.0043624 -0.0422399 0.3617608 0.0816641 0.0411013 0.0642169 0.3638654 0.4379821 0.0499101 0.1596687 0.0406134 0.3263673 0.038526 0.1548713 0.077586 1.1488593 -1.0074923 0.1598672 -0.0289281 0.1433558 -0.7004661 0.0213572 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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:-2.5625,-1.2463,.305;-1.8777,-1.1091,.9946;-2.8338,-2.1683,.3947;1.5597,1.1837,1.0352;1.9342,-2.0198,-1.9216;1.5588,-2.1941,.2594;-2.3857,3.4283,-1.3704;-2.308,4.0517,-2.1043;.5912,1.4963,1.0701;.0897,.729,1.49;-2.4319,3.9832,-.5809;.2411,1.6131,.0802;1.2045,-2.397,-1.4143;.427,-1.8323,-1.6249;2.9648,.4719,.9983;3.4975,.7033,1.77;1.7338,-1.9756,1.2095;2.1099,-2.7699,1.6086;-.4969,-.6753,2.049;-.6465,-.6972,3.0031;.2753,-1.2647,1.8684;-1.001,-.8044,-1.8724;-1.4835,-.9519,-2.6956;-1.6343,-1.008,-1.1403;-.2121,1.7483,-1.2793;-.9916,2.3484,-1.3184;-.5308,.8599,-1.5639;2.6815,-.4609,1.1367; 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/ CONF107 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 45 602.0434463566 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) -0.0242844771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981503 0.000000 0.965217 1.547829 0.000000 4.840523 4.132098 5.563137 0.000000 5.077011 4.885041 5.302880 4.375515 0.000000 4.229106 3.677898 4.394713 3.465734 2.219881 0.000000 4.968966 5.141953 5.885452 5.137172 6.974742 7.058767 0.000000 5.825711 6.035126 6.723849 5.748080 7.408960 7.716788 0.966081 0.000000 4.248933 3.590183 5.061215 1.018202 4.807953 3.900249 4.307084 5.001298 0.000000 3.512853 2.737622 4.259149 1.604545 4.753615 3.495276 4.647089 5.450533 1.008258 0.000000 5.305648 5.359214 6.241330 5.136288 7.542968 7.402059 0.966090 1.530003 4.248560 4.608345 0.000000 4.010850 3.568725 4.883897 1.683760 4.480105 4.032721 3.506992 4.149290 1.056551 1.670983 3.633098 0.000000 4.297712 4.118388 4.430853 4.352850 0.965415 1.722732 6.842923 7.375604 4.658931 4.410137 7.390871 4.386583 0.000000 3.606276 3.563222 3.850262 4.177995 1.547484 2.227660 5.970800 6.506301 4.286007 4.046844 6.563835 3.848736 0.983737 0.000000 5.829584 5.094043 6.399869 1.575544 3.974492 3.103291 6.555774 7.088235 2.586125 2.928160 6.629266 3.092527 4.141224 4.316405 0.000000 6.532322 5.725291 7.086795 2.127454 4.846365 3.799404 7.204142 7.741198 3.092731 3.419427 7.172352 3.779904 5.000935 5.232901 0.965864 0.000000 4.450653 3.720197 4.643676 3.168953 3.137788 0.990485 7.268330 7.977868 3.657718 3.177553 7.487755 4.047530 2.709583 3.124470 2.747820 3.256004 0.000000 5.084517 4.363056 5.125972 4.032723 3.613245 1.567062 8.216009 8.935223 4.560325 4.042009 8.427736 5.003929 3.177495 3.763902 3.407758 3.743620 0.965203 0.000000 2.763035 1.790684 3.229027 2.951846 4.845956 3.120127 5.665644 6.547896 2.618784 1.621304 5.688797 3.107691 4.225308 3.961081 3.795184 4.234826 2.715077 3.372964 0.000000 3.354490 2.391601 3.708384 3.503989 5.715040 3.825160 6.258793 7.169309 3.174875 2.205800 6.159488 3.830014 5.082200 4.884654 4.292722 4.544739 3.243021 3.720027 0.966023 0.000000 3.240010 2.328747 3.557320 2.887645 4.205427 2.258284 6.292424 7.121775 2.891333 2.037732 6.392825 3.388268 3.594601 3.542367 3.317544 3.776931 1.751212 2.387263 0.988080 1.568252 0.000000 2.715646 3.013496 3.218567 4.354715 3.177259 3.609479 4.481639 5.034240 4.060381 3.853117 5.161052 3.346546 2.758735 1.776836 5.059387 5.981394 4.283598 5.065430 3.955792 4.889586 3.979225 0.000000 3.202323 3.714569 3.585131 5.266956 3.663320 4.419336 4.664451 5.105498 4.947657 4.777025 5.452293 4.154347 3.309896 2.360395 5.954812 6.891477 5.162277 5.894410 4.854037 5.765551 4.901162 0.965553 0.000000 1.734173 2.151139 2.267447 4.442757 3.790516 3.682621 4.505425 5.194636 4.013821 3.592769 5.085442 3.446295 3.172234 2.272282 5.283529 6.142836 4.219257 4.967901 3.402401 4.270919 3.572782 0.989177 1.563614 0.000000 4.123351 4.013664 5.001487 2.968953 4.383741 4.587539 2.748704 3.221695 2.495752 2.966324 3.226526 1.439387 4.382686 3.653550 4.112067 4.914432 4.883449 5.843423 4.127053 4.950597 4.384432 2.736785 3.303550 3.104691 0.000000 4.245628 4.253206 5.170005 3.661276 5.291993 5.443166 1.764183 2.291665 2.989455 3.417450 2.300235 2.004073 5.229798 4.425481 4.953932 5.691853 5.702248 6.662142 4.552724 5.298196 4.981481 3.201080 3.609834 3.422052 0.984557 0.000000 3.472326 3.498180 4.279015 3.351121 3.807378 4.125174 3.174162 3.693048 2.932944 3.119060 3.786321 1.966243 3.693302 2.858118 4.351344 5.231311 4.567286 5.496655 3.925720 4.826592 4.116315 1.756688 2.339041 2.210502 0.985789 1.577478 0.000000 5.367347 4.607248 5.821006 1.993393 3.513061 2.243671 6.862049 7.467448 2.864279 2.873733 6.989079 3.372435 3.526654 3.819709 0.984662 1.556386 1.788269 2.425074 3.313711 3.822965 2.640316 4.767970 5.681117 4.910241 4.369251 5.235607 4.399575 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:-.674,-2.2599,1.5975;-.082,-1.5163,1.8422;-.1897,-3.0604,1.835;.5793,2.1628,.0811;1.9409,-1.0341,-2.5781;2.5965,-.5941,-.5034;-4.3338,.6681,-.0527;-4.9693,.9062,-.7403;-.2416,1.8459,.5934;.1077,1.1449,1.2283;-4.4588,1.3323,.6376;-.8987,1.3736,-.0859;1.9101,-1.5492,-1.7622;.9528,-1.6593,-1.5645;1.9508,2.438,-.6439;2.4106,3.1925,-.2538;2.8993,.0087,.2218;3.8225,-.2134,.3953;.8849,-.0224,2.0419;1.1443,.2184,2.9408;1.7161,-.0742,1.5101;-.7496,-1.8181,-1.0809;-1.2525,-2.5007,-1.5429;-.7562,-2.0695,-.1242;-1.7661,.7224,-1.0321;-2.6877,.6989,-.6864;-1.4685,-.2153,-1.0942;2.4522,1.6402,-.3581; 0.8035549 0.5188461 0.4501428 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= 2.29D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767403697204 -688.767403697 1 6.863553138847e+02 -2.818796369278e+03 8.416420599994e+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. PT83.300S Tue Aug 1 12:34:40 2023 -19.17388 -19.14395 -19.14110 -19.13774 -19.13462 -19.13426 -19.12913 -19.12844 -19.12743 -1.07919 -1.03569 -1.03253 -1.02842 -1.02729 -1.01935 -1.01254 -1.00897 -1.00442 -0.57400 -0.56954 -0.55585 -0.54756 -0.54497 -0.54208 -0.54062 -0.53773 -0.53590 -0.53273 -0.44913 -0.43740 -0.43074 -0.42022 -0.41324 -0.39961 -0.39618 -0.39267 -0.37856 -0.34421 -0.34103 -0.33690 -0.33485 -0.33386 -0.33190 -0.32809 -0.32602 0.00003 0.02775 0.04035 0.04455 0.06190 0.07575 0.08065 0.09433 0.09952 0.10524 0.12228 0.12751 0.13145 0.13344 0.13535 0.14061 0.14624 0.15575 0.16140 0.16980 0.17297 0.18293 0.18471 0.19206 0.19965 0.20305 0.20786 0.21439 0.22362 0.22694 0.23478 0.24211 0.24698 0.25193 0.25981 0.26360 0.26863 0.27410 0.27761 0.28612 0.28993 0.29096 0.30278 0.31506 0.32333 0.33457 0.34126 0.34589 0.35549 0.38068 0.39260 0.40098 0.44888 0.46481 0.46935 0.48731 0.50182 0.50406 0.51405 0.52473 0.53589 0.54231 0.56036 0.56648 0.57611 0.58916 0.60771 0.61089 0.61727 0.63688 0.64759 0.65944 0.67389 0.69214 0.92163 0.93615 0.94391 0.95121 0.96035 0.97093 0.98094 0.99168 0.99965 1.00933 1.01124 1.01468 1.02259 1.02918 1.04124 1.05023 1.05907 1.07125 1.07294 1.08586 1.09682 1.10761 1.11167 1.12298 1.12979 1.14305 1.17039 1.19545 1.20735 1.22506 1.24746 1.25849 1.26936 1.27452 1.28755 1.29190 1.30541 1.31748 1.32927 1.34118 1.34860 1.36269 1.37741 1.38744 1.39132 1.39973 1.42850 1.43359 1.44435 1.46917 1.49250 1.51770 1.53100 1.55024 1.56782 1.58133 1.59110 1.60476 1.61410 1.62265 1.63664 1.65568 1.66417 1.69974 1.70577 1.71865 1.73339 1.75138 1.77495 1.81368 1.84191 1.86638 1.90180 1.97040 2.00762 2.01276 2.02105 2.03235 2.03828 2.05321 2.08613 2.17661 2.22615 2.23086 2.26315 2.28675 2.30350 2.32514 2.36195 2.37384 2.39369 2.40951 2.43052 2.55149 2.56212 2.56979 2.58028 2.59340 2.61258 2.63025 2.65898 2.68819 2.69368 2.70928 2.72984 2.76253 2.77798 2.80070 2.80407 2.83751 2.84664 2.86468 3.06122 3.07573 3.08814 3.09509 3.10515 3.10551 3.11395 3.12123 3.13225 3.13737 3.14138 3.15987 3.16393 3.17007 3.18941 3.23736 3.25688 3.28329 3.29329 3.29773 3.30243 3.30979 3.31785 3.32381 3.33273 3.34892 3.49226 3.66462 3.67329 3.68004 3.70436 3.71194 3.72624 3.73497 3.74108 3.85427 3.86952 3.88189 3.90123 3.91000 3.91688 3.91892 3.93212 3.93854 3.94815 4.96115 4.96697 4.98435 5.00172 5.00831 5.03142 5.03449 5.06464 5.14732 5.36642 5.37480 5.39078 5.40627 5.41331 5.44798 5.46446 5.48709 5.59199 5.62670 5.64996 5.65284 5.66486 5.67334 5.67344 5.68675 5.72776 5.79961 49.84617 49.85409 49.87626 49.88963 49.90334 49.91696 49.92270 49.94184 49.95622 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 -0.736981 0.414290 0.326203 0.486571 0.311838 0.437098 -0.646588 0.329062 -0.657354 0.453455 0.326046 0.544838 -0.725872 0.415798 -0.728301 0.337073 -0.763207 0.349577 -0.718183 0.350485 0.411049 -0.747518 0.342026 0.430572 -0.845966 0.456886 0.433248 0.413851 1.00000 2.2409 1.5849 3.4025 4.3716 -12.9871 -41.3481 -44.6565 -1.5112 13.2490 6.0685 20.0101 -8.3508 -11.6593 -1.5112 13.2490 6.0685 -58.8578 -4.8821 22.6494 -3.6030 81.1047 -2.2456 16.8835 -12.7574 17.2636 -15.5289 -632.5408 -669.4496 -418.9956 -242.9371 148.9045 114.6469 -20.5736 38.7843 40.1407 -310.3518 -315.6477 -239.6741 25.8208 64.7637 -7.6191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF107 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7674037 RMSD=7.258e-10 Dipole=0.2478046,-0.1748214,1.6929579 Quadrupole=-8.0231054,4.8075984,3.215507,-7.8155173,10.4985363,-8.1204402 PG=C01 [X(H19O9)] 0 -2.5625246532 -1.2463336194 0.3050042671 0 -1.8776999435 -1.109135025 0.9945985893 0 -2.8337860335 -2.1682945048 0.394719442 0 1.5596550839 1.1837193136 1.0351685544 0 1.9341540033 -2.0197984242 -1.9215782939 0 1.5587673802 -2.194070749 0.2593816792 0 -2.3856846374 3.4283364599 -1.3703506235 0 -2.3080025944 4.0517265457 -2.1042868186 0 0.5912368431 1.4962552962 1.0701359113 0 0.0896534308 0.7289808618 1.4900025546 0 -2.431935548 3.9832076058 -0.5808518937 0 0.2410664303 1.6130791122 0.0801702974 0 1.2044936125 -2.3969782087 -1.414273761 0 0.4269828697 -1.8323231875 -1.6249411047 0 2.9647666823 0.47193284 0.9983023581 0 3.4974978244 0.703296507 1.7700289709 0 1.7337897656 -1.975639505 1.2094948278 0 2.1099161824 -2.7699210757 1.6085720979 0 -0.4969136325 -0.6753243964 2.0490117664 0 -0.6464884265 -0.6972331744 3.0031332243 0 0.2752997091 -1.2646918984 1.8683600573 0 -1.0010251138 -0.8043636447 -1.8724055541 0 -1.483505184 -0.9519328262 -2.6956482871 0 -1.6343203876 -1.0080354185 -1.1403358962 0 -0.212115453 1.748252719 -1.2793110426 0 -0.9916304419 2.3484022108 -1.3184242462 0 -0.5307560333 0.8598599977 -1.5639286365 0 2.6815037035 -0.4608986702 1.1366723445 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:-2.5625,-1.2463,.305;-1.8777,-1.1091,.9946;-2.8338,-2.1683,.3947;1.5597,1.1837,1.0352;1.9342,-2.0198,-1.9216;1.5588,-2.1941,.2594;-2.3857,3.4283,-1.3704;-2.308,4.0517,-2.1043;.5912,1.4963,1.0701;.0897,.729,1.49;-2.4319,3.9832,-.5809;.2411,1.6131,.0802;1.2045,-2.397,-1.4143;.427,-1.8323,-1.6249;2.9648,.4719,.9983;3.4975,.7033,1.77;1.7338,-1.9756,1.2095;2.1099,-2.7699,1.6086;-.4969,-.6753,2.049;-.6465,-.6972,3.0031;.2753,-1.2647,1.8684;-1.001,-.8044,-1.8724;-1.4835,-.9519,-2.6956;-1.6343,-1.008,-1.1403;-.2121,1.7483,-1.2793;-.9916,2.3484,-1.3184;-.5308,.8599,-1.5639;2.6815,-.4609,1.1367; 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/ CONF107 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 45 602.0434463566 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) -0.0242844771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981503 0.000000 0.965217 1.547829 0.000000 4.840523 4.132098 5.563137 0.000000 5.077011 4.885041 5.302880 4.375515 0.000000 4.229106 3.677898 4.394713 3.465734 2.219881 0.000000 4.968966 5.141953 5.885452 5.137172 6.974742 7.058767 0.000000 5.825711 6.035126 6.723849 5.748080 7.408960 7.716788 0.966081 0.000000 4.248933 3.590183 5.061215 1.018202 4.807953 3.900249 4.307084 5.001298 0.000000 3.512853 2.737622 4.259149 1.604545 4.753615 3.495276 4.647089 5.450533 1.008258 0.000000 5.305648 5.359214 6.241330 5.136288 7.542968 7.402059 0.966090 1.530003 4.248560 4.608345 0.000000 4.010850 3.568725 4.883897 1.683760 4.480105 4.032721 3.506992 4.149290 1.056551 1.670983 3.633098 0.000000 4.297712 4.118388 4.430853 4.352850 0.965415 1.722732 6.842923 7.375604 4.658931 4.410137 7.390871 4.386583 0.000000 3.606276 3.563222 3.850262 4.177995 1.547484 2.227660 5.970800 6.506301 4.286007 4.046844 6.563835 3.848736 0.983737 0.000000 5.829584 5.094043 6.399869 1.575544 3.974492 3.103291 6.555774 7.088235 2.586125 2.928160 6.629266 3.092527 4.141224 4.316405 0.000000 6.532322 5.725291 7.086795 2.127454 4.846365 3.799404 7.204142 7.741198 3.092731 3.419427 7.172352 3.779904 5.000935 5.232901 0.965864 0.000000 4.450653 3.720197 4.643676 3.168953 3.137788 0.990485 7.268330 7.977868 3.657718 3.177553 7.487755 4.047530 2.709583 3.124470 2.747820 3.256004 0.000000 5.084517 4.363056 5.125972 4.032723 3.613245 1.567062 8.216009 8.935223 4.560325 4.042009 8.427736 5.003929 3.177495 3.763902 3.407758 3.743620 0.965203 0.000000 2.763035 1.790684 3.229027 2.951846 4.845956 3.120127 5.665644 6.547896 2.618784 1.621304 5.688797 3.107691 4.225308 3.961081 3.795184 4.234826 2.715077 3.372964 0.000000 3.354490 2.391601 3.708384 3.503989 5.715040 3.825160 6.258793 7.169309 3.174875 2.205800 6.159488 3.830014 5.082200 4.884654 4.292722 4.544739 3.243021 3.720027 0.966023 0.000000 3.240010 2.328747 3.557320 2.887645 4.205427 2.258284 6.292424 7.121775 2.891333 2.037732 6.392825 3.388268 3.594601 3.542367 3.317544 3.776931 1.751212 2.387263 0.988080 1.568252 0.000000 2.715646 3.013496 3.218567 4.354715 3.177259 3.609479 4.481639 5.034240 4.060381 3.853117 5.161052 3.346546 2.758735 1.776836 5.059387 5.981394 4.283598 5.065430 3.955792 4.889586 3.979225 0.000000 3.202323 3.714569 3.585131 5.266956 3.663320 4.419336 4.664451 5.105498 4.947657 4.777025 5.452293 4.154347 3.309896 2.360395 5.954812 6.891477 5.162277 5.894410 4.854037 5.765551 4.901162 0.965553 0.000000 1.734173 2.151139 2.267447 4.442757 3.790516 3.682621 4.505425 5.194636 4.013821 3.592769 5.085442 3.446295 3.172234 2.272282 5.283529 6.142836 4.219257 4.967901 3.402401 4.270919 3.572782 0.989177 1.563614 0.000000 4.123351 4.013664 5.001487 2.968953 4.383741 4.587539 2.748704 3.221695 2.495752 2.966324 3.226526 1.439387 4.382686 3.653550 4.112067 4.914432 4.883449 5.843423 4.127053 4.950597 4.384432 2.736785 3.303550 3.104691 0.000000 4.245628 4.253206 5.170005 3.661276 5.291993 5.443166 1.764183 2.291665 2.989455 3.417450 2.300235 2.004073 5.229798 4.425481 4.953932 5.691853 5.702248 6.662142 4.552724 5.298196 4.981481 3.201080 3.609834 3.422052 0.984557 0.000000 3.472326 3.498180 4.279015 3.351121 3.807378 4.125174 3.174162 3.693048 2.932944 3.119060 3.786321 1.966243 3.693302 2.858118 4.351344 5.231311 4.567286 5.496655 3.925720 4.826592 4.116315 1.756688 2.339041 2.210502 0.985789 1.577478 0.000000 5.367347 4.607248 5.821006 1.993393 3.513061 2.243671 6.862049 7.467448 2.864279 2.873733 6.989079 3.372435 3.526654 3.819709 0.984662 1.556386 1.788269 2.425074 3.313711 3.822965 2.640316 4.767970 5.681117 4.910241 4.369251 5.235607 4.399575 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:-.674,-2.2599,1.5975;-.082,-1.5163,1.8422;-.1897,-3.0604,1.835;.5793,2.1628,.0811;1.9409,-1.0341,-2.5781;2.5965,-.5941,-.5034;-4.3338,.6681,-.0527;-4.9693,.9062,-.7403;-.2416,1.8459,.5934;.1077,1.1449,1.2283;-4.4588,1.3323,.6376;-.8987,1.3736,-.0859;1.9101,-1.5492,-1.7622;.9528,-1.6593,-1.5645;1.9508,2.438,-.6439;2.4106,3.1925,-.2538;2.8993,.0087,.2218;3.8225,-.2134,.3953;.8849,-.0224,2.0419;1.1443,.2184,2.9408;1.7161,-.0742,1.5101;-.7496,-1.8181,-1.0809;-1.2525,-2.5007,-1.5429;-.7562,-2.0695,-.1242;-1.7661,.7224,-1.0321;-2.6877,.6989,-.6864;-1.4685,-.2153,-1.0942;2.4522,1.6402,-.3581; 0.8035549 0.5188461 0.4501428 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= 2.29D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767403697204 -688.767403697 1 6.863553138847e+02 -2.818796369278e+03 8.416420599994e+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. PT1265.200S Tue Aug 1 12:37:40 2023 -19.17388 -19.14395 -19.14110 -19.13774 -19.13462 -19.13426 -19.12913 -19.12844 -19.12743 -1.07919 -1.03569 -1.03253 -1.02842 -1.02729 -1.01935 -1.01254 -1.00897 -1.00442 -0.57400 -0.56954 -0.55585 -0.54756 -0.54497 -0.54208 -0.54062 -0.53773 -0.53590 -0.53273 -0.44913 -0.43740 -0.43074 -0.42022 -0.41324 -0.39961 -0.39618 -0.39267 -0.37856 -0.34421 -0.34103 -0.33690 -0.33485 -0.33386 -0.33190 -0.32809 -0.32602 0.00003 0.02775 0.04035 0.04455 0.06190 0.07575 0.08065 0.09433 0.09952 0.10524 0.12228 0.12751 0.13145 0.13344 0.13535 0.14061 0.14624 0.15575 0.16140 0.16980 0.17297 0.18293 0.18471 0.19206 0.19965 0.20305 0.20786 0.21439 0.22362 0.22694 0.23478 0.24211 0.24698 0.25193 0.25981 0.26360 0.26863 0.27410 0.27761 0.28612 0.28993 0.29096 0.30278 0.31506 0.32333 0.33457 0.34126 0.34589 0.35549 0.38068 0.39260 0.40098 0.44888 0.46481 0.46935 0.48731 0.50182 0.50406 0.51405 0.52473 0.53589 0.54231 0.56036 0.56648 0.57611 0.58916 0.60771 0.61089 0.61727 0.63688 0.64759 0.65944 0.67389 0.69214 0.92163 0.93615 0.94391 0.95121 0.96035 0.97093 0.98094 0.99168 0.99965 1.00933 1.01124 1.01468 1.02259 1.02918 1.04124 1.05023 1.05907 1.07125 1.07294 1.08586 1.09682 1.10761 1.11167 1.12298 1.12979 1.14305 1.17039 1.19545 1.20735 1.22506 1.24746 1.25849 1.26936 1.27452 1.28755 1.29190 1.30541 1.31748 1.32927 1.34118 1.34860 1.36269 1.37741 1.38744 1.39132 1.39973 1.42850 1.43359 1.44435 1.46917 1.49250 1.51770 1.53100 1.55024 1.56782 1.58133 1.59110 1.60476 1.61410 1.62265 1.63664 1.65568 1.66417 1.69974 1.70577 1.71865 1.73339 1.75138 1.77495 1.81368 1.84191 1.86638 1.90180 1.97040 2.00762 2.01276 2.02105 2.03235 2.03828 2.05321 2.08613 2.17661 2.22615 2.23086 2.26315 2.28675 2.30350 2.32514 2.36195 2.37384 2.39369 2.40951 2.43052 2.55149 2.56212 2.56979 2.58028 2.59340 2.61258 2.63025 2.65898 2.68819 2.69368 2.70928 2.72984 2.76253 2.77798 2.80070 2.80407 2.83751 2.84664 2.86468 3.06122 3.07573 3.08814 3.09509 3.10515 3.10551 3.11395 3.12123 3.13225 3.13737 3.14138 3.15987 3.16393 3.17007 3.18941 3.23736 3.25688 3.28329 3.29329 3.29773 3.30243 3.30979 3.31785 3.32381 3.33273 3.34892 3.49226 3.66462 3.67329 3.68004 3.70436 3.71194 3.72624 3.73497 3.74108 3.85427 3.86952 3.88189 3.90123 3.91000 3.91688 3.91892 3.93212 3.93854 3.94815 4.96115 4.96697 4.98435 5.00172 5.00831 5.03142 5.03449 5.06464 5.14732 5.36642 5.37480 5.39078 5.40627 5.41331 5.44798 5.46446 5.48709 5.59199 5.62670 5.64996 5.65284 5.66486 5.67334 5.67344 5.68675 5.72776 5.79961 49.84617 49.85409 49.87626 49.88963 49.90334 49.91696 49.92270 49.94184 49.95622 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 -0.736981 0.414290 0.326203 0.486571 0.311838 0.437098 -0.646588 0.329062 -0.657354 0.453455 0.326046 0.544838 -0.725872 0.415798 -0.728301 0.337073 -0.763207 0.349577 -0.718183 0.350485 0.411049 -0.747518 0.342026 0.430572 -0.845966 0.456886 0.433248 0.413851 1.00000 2.2409 1.5849 3.4025 4.3716 -12.9871 -41.3481 -44.6565 -1.5112 13.2490 6.0685 20.0101 -8.3508 -11.6593 -1.5112 13.2490 6.0685 -58.8578 -4.8821 22.6494 -3.6030 81.1047 -2.2456 16.8835 -12.7574 17.2636 -15.5289 -632.5408 -669.4496 -418.9956 -242.9371 148.9045 114.6469 -20.5736 38.7843 40.1407 -310.3518 -315.6477 -239.6741 25.8208 64.7637 -7.6191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF107 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7674037 RMSD=7.257e-10 Dipole=0.2478046,-0.1748214,1.6929579 Quadrupole=-8.0231054,4.8075984,3.215507,-7.8155173,10.4985363,-8.1204402 PG=C01 [X(H19O9)] 0 -2.5625246532 -1.2463336194 0.3050042671 0 -1.8776999435 -1.109135025 0.9945985893 0 -2.8337860335 -2.1682945048 0.394719442 0 1.5596550839 1.1837193136 1.0351685544 0 1.9341540033 -2.0197984242 -1.9215782939 0 1.5587673802 -2.194070749 0.2593816792 0 -2.3856846374 3.4283364599 -1.3703506235 0 -2.3080025944 4.0517265457 -2.1042868186 0 0.5912368431 1.4962552962 1.0701359113 0 0.0896534308 0.7289808618 1.4900025546 0 -2.431935548 3.9832076058 -0.5808518937 0 0.2410664303 1.6130791122 0.0801702974 0 1.2044936125 -2.3969782087 -1.414273761 0 0.4269828697 -1.8323231875 -1.6249411047 0 2.9647666823 0.47193284 0.9983023581 0 3.4974978244 0.703296507 1.7700289709 0 1.7337897656 -1.975639505 1.2094948278 0 2.1099161824 -2.7699210757 1.6085720979 0 -0.4969136325 -0.6753243964 2.0490117664 0 -0.6464884265 -0.6972331744 3.0031332243 0 0.2752997091 -1.2646918984 1.8683600573 0 -1.0010251138 -0.8043636447 -1.8724055541 0 -1.483505184 -0.9519328262 -2.6956482871 0 -1.6343203876 -1.0080354185 -1.1403358962 0 -0.212115453 1.748252719 -1.2793110426 0 -0.9916304419 2.3484022108 -1.3184242462 0 -0.5307560333 0.8598599977 -1.5639286365 0 2.6815037035 -0.4608986702 1.1366723445 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:-2.5625,-1.2463,.305;-1.8777,-1.1091,.9946;-2.8338,-2.1683,.3947;1.5597,1.1837,1.0352;1.9342,-2.0198,-1.9216;1.5588,-2.1941,.2594;-2.3857,3.4283,-1.3704;-2.308,4.0517,-2.1043;.5912,1.4963,1.0701;.0897,.729,1.49;-2.4319,3.9832,-.5809;.2411,1.6131,.0802;1.2045,-2.397,-1.4143;.427,-1.8323,-1.6249;2.9648,.4719,.9983;3.4975,.7033,1.77;1.7338,-1.9756,1.2095;2.1099,-2.7699,1.6086;-.4969,-.6753,2.049;-.6465,-.6972,3.0031;.2753,-1.2647,1.8684;-1.001,-.8044,-1.8724;-1.4835,-.9519,-2.6956;-1.6343,-1.008,-1.1403;-.2121,1.7483,-1.2793;-.9916,2.3484,-1.3184;-.5308,.8599,-1.5639;2.6815,-.4609,1.1367; 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/ CONF107 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 45 602.0434463566 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) -0.0242844771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981503 0.000000 0.965217 1.547829 0.000000 4.840523 4.132098 5.563137 0.000000 5.077011 4.885041 5.302880 4.375515 0.000000 4.229106 3.677898 4.394713 3.465734 2.219881 0.000000 4.968966 5.141953 5.885452 5.137172 6.974742 7.058767 0.000000 5.825711 6.035126 6.723849 5.748080 7.408960 7.716788 0.966081 0.000000 4.248933 3.590183 5.061215 1.018202 4.807953 3.900249 4.307084 5.001298 0.000000 3.512853 2.737622 4.259149 1.604545 4.753615 3.495276 4.647089 5.450533 1.008258 0.000000 5.305648 5.359214 6.241330 5.136288 7.542968 7.402059 0.966090 1.530003 4.248560 4.608345 0.000000 4.010850 3.568725 4.883897 1.683760 4.480105 4.032721 3.506992 4.149290 1.056551 1.670983 3.633098 0.000000 4.297712 4.118388 4.430853 4.352850 0.965415 1.722732 6.842923 7.375604 4.658931 4.410137 7.390871 4.386583 0.000000 3.606276 3.563222 3.850262 4.177995 1.547484 2.227660 5.970800 6.506301 4.286007 4.046844 6.563835 3.848736 0.983737 0.000000 5.829584 5.094043 6.399869 1.575544 3.974492 3.103291 6.555774 7.088235 2.586125 2.928160 6.629266 3.092527 4.141224 4.316405 0.000000 6.532322 5.725291 7.086795 2.127454 4.846365 3.799404 7.204142 7.741198 3.092731 3.419427 7.172352 3.779904 5.000935 5.232901 0.965864 0.000000 4.450653 3.720197 4.643676 3.168953 3.137788 0.990485 7.268330 7.977868 3.657718 3.177553 7.487755 4.047530 2.709583 3.124470 2.747820 3.256004 0.000000 5.084517 4.363056 5.125972 4.032723 3.613245 1.567062 8.216009 8.935223 4.560325 4.042009 8.427736 5.003929 3.177495 3.763902 3.407758 3.743620 0.965203 0.000000 2.763035 1.790684 3.229027 2.951846 4.845956 3.120127 5.665644 6.547896 2.618784 1.621304 5.688797 3.107691 4.225308 3.961081 3.795184 4.234826 2.715077 3.372964 0.000000 3.354490 2.391601 3.708384 3.503989 5.715040 3.825160 6.258793 7.169309 3.174875 2.205800 6.159488 3.830014 5.082200 4.884654 4.292722 4.544739 3.243021 3.720027 0.966023 0.000000 3.240010 2.328747 3.557320 2.887645 4.205427 2.258284 6.292424 7.121775 2.891333 2.037732 6.392825 3.388268 3.594601 3.542367 3.317544 3.776931 1.751212 2.387263 0.988080 1.568252 0.000000 2.715646 3.013496 3.218567 4.354715 3.177259 3.609479 4.481639 5.034240 4.060381 3.853117 5.161052 3.346546 2.758735 1.776836 5.059387 5.981394 4.283598 5.065430 3.955792 4.889586 3.979225 0.000000 3.202323 3.714569 3.585131 5.266956 3.663320 4.419336 4.664451 5.105498 4.947657 4.777025 5.452293 4.154347 3.309896 2.360395 5.954812 6.891477 5.162277 5.894410 4.854037 5.765551 4.901162 0.965553 0.000000 1.734173 2.151139 2.267447 4.442757 3.790516 3.682621 4.505425 5.194636 4.013821 3.592769 5.085442 3.446295 3.172234 2.272282 5.283529 6.142836 4.219257 4.967901 3.402401 4.270919 3.572782 0.989177 1.563614 0.000000 4.123351 4.013664 5.001487 2.968953 4.383741 4.587539 2.748704 3.221695 2.495752 2.966324 3.226526 1.439387 4.382686 3.653550 4.112067 4.914432 4.883449 5.843423 4.127053 4.950597 4.384432 2.736785 3.303550 3.104691 0.000000 4.245628 4.253206 5.170005 3.661276 5.291993 5.443166 1.764183 2.291665 2.989455 3.417450 2.300235 2.004073 5.229798 4.425481 4.953932 5.691853 5.702248 6.662142 4.552724 5.298196 4.981481 3.201080 3.609834 3.422052 0.984557 0.000000 3.472326 3.498180 4.279015 3.351121 3.807378 4.125174 3.174162 3.693048 2.932944 3.119060 3.786321 1.966243 3.693302 2.858118 4.351344 5.231311 4.567286 5.496655 3.925720 4.826592 4.116315 1.756688 2.339041 2.210502 0.985789 1.577478 0.000000 5.367347 4.607248 5.821006 1.993393 3.513061 2.243671 6.862049 7.467448 2.864279 2.873733 6.989079 3.372435 3.526654 3.819709 0.984662 1.556386 1.788269 2.425074 3.313711 3.822965 2.640316 4.767970 5.681117 4.910241 4.369251 5.235607 4.399575 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:-.674,-2.2599,1.5975;-.082,-1.5163,1.8422;-.1897,-3.0604,1.835;.5793,2.1628,.0811;1.9409,-1.0341,-2.5781;2.5965,-.5941,-.5034;-4.3338,.6681,-.0527;-4.9693,.9062,-.7403;-.2416,1.8459,.5934;.1077,1.1449,1.2283;-4.4588,1.3323,.6376;-.8987,1.3736,-.0859;1.9101,-1.5492,-1.7622;.9528,-1.6593,-1.5645;1.9508,2.438,-.6439;2.4106,3.1925,-.2538;2.8993,.0087,.2218;3.8225,-.2134,.3953;.8849,-.0224,2.0419;1.1443,.2184,2.9408;1.7161,-.0742,1.5101;-.7496,-1.8181,-1.0809;-1.2525,-2.5007,-1.5429;-.7562,-2.0695,-.1242;-1.7661,.7224,-1.0321;-2.6877,.6989,-.6864;-1.4685,-.2153,-1.0942;2.4522,1.6402,-.3581; 0.8035549 0.5188461 0.4501428 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= 1.38D-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= 570 569 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774864880321 -688.791676437821 -0.016811557500 -688.791740131825 -0.000063694004 -688.791752354036 -0.000012222212 -688.791758831515 -0.000006477479 -688.791758882047 -0.000000050532 -688.791758911093 -0.000000029047 -688.791758911190 -0.000000000097 -688.791758911276 -0.000000000086 -688.791758911 9 6.862984123494e+02 -2.818883906417e+03 8.417621434595e+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. PT1269.800S Tue Aug 1 12:40:20 2023 -19.17356 -19.14370 -19.14081 -19.13760 -19.13436 -19.13396 -19.12906 -19.12836 -19.12731 -1.07833 -1.03492 -1.03164 -1.02753 -1.02639 -1.01842 -1.01161 -1.00807 -1.00349 -0.57309 -0.56861 -0.55494 -0.54660 -0.54402 -0.54097 -0.53971 -0.53677 -0.53495 -0.53179 -0.44912 -0.43745 -0.43079 -0.42042 -0.41341 -0.39981 -0.39638 -0.39290 -0.37880 -0.34451 -0.34128 -0.33729 -0.33505 -0.33404 -0.33218 -0.32840 -0.32629 -0.00106 0.02672 0.03869 0.04283 0.06034 0.07393 0.07897 0.09289 0.09810 0.10379 0.12078 0.12649 0.13004 0.13247 0.13386 0.13924 0.14480 0.15397 0.15964 0.16799 0.17111 0.18105 0.18343 0.18948 0.19724 0.20047 0.20565 0.21139 0.21962 0.22379 0.23059 0.23895 0.24152 0.24569 0.25610 0.26104 0.26401 0.27062 0.27525 0.28338 0.28530 0.28873 0.29883 0.31223 0.31238 0.32588 0.33242 0.33537 0.34782 0.36542 0.37842 0.39037 0.43439 0.45232 0.45599 0.47115 0.48407 0.48679 0.48823 0.49410 0.50287 0.50507 0.50778 0.51406 0.53860 0.53940 0.54853 0.55779 0.56326 0.56613 0.58525 0.58859 0.60088 0.61005 0.61679 0.62315 0.62540 0.63483 0.65640 0.66565 0.67701 0.68573 0.70691 0.71710 0.72313 0.73545 0.74917 0.76067 0.77156 0.78209 0.80347 0.81195 0.81529 0.82616 0.82974 0.83386 0.84900 0.85424 0.85787 0.86430 0.87032 0.87460 0.88392 0.88792 0.89851 0.90564 0.90817 0.91534 0.92771 0.93607 0.93902 0.95272 0.95642 0.97209 0.97543 0.98110 0.99177 1.00076 1.00837 1.01224 1.01958 1.02630 1.03776 1.04401 1.04993 1.05622 1.06345 1.07965 1.08598 1.08680 1.09776 1.10870 1.11049 1.11887 1.12963 1.13157 1.14849 1.16107 1.16644 1.17636 1.17773 1.18348 1.19107 1.19519 1.21041 1.21659 1.22997 1.23475 1.24654 1.25604 1.26598 1.28524 1.29924 1.31029 1.32838 1.33129 1.33882 1.34342 1.36228 1.36902 1.37420 1.38397 1.40575 1.42645 1.44137 1.44581 1.45099 1.46662 1.49864 1.52865 1.53437 1.54383 1.54894 1.56144 1.56693 1.57055 1.58026 1.59737 1.59990 1.61107 1.61816 1.62554 1.63653 1.65827 1.66985 1.68731 1.69433 1.73353 1.74083 1.75624 1.79678 1.80811 1.81329 1.84140 1.86594 1.87877 1.89452 1.96552 1.99451 2.01797 2.05514 2.15081 2.18737 2.19232 2.22447 2.23380 2.25301 2.26185 2.28713 2.29868 2.32480 2.39821 2.67611 2.69124 2.71327 2.72912 2.74235 2.75699 2.76359 2.77452 2.78856 2.80299 2.83086 2.85231 2.87086 2.88351 2.91674 2.92638 2.95392 2.98472 3.01578 3.09136 3.10816 3.11506 3.12932 3.13865 3.14734 3.16485 3.18032 3.18689 3.22035 3.23772 3.24938 3.26687 3.28465 3.29176 3.29367 3.29818 3.31200 3.32937 3.34179 3.34645 3.36278 3.38340 3.38883 3.39018 3.40339 3.40695 3.42459 3.43667 3.45649 3.45850 3.47359 3.48377 3.48777 3.50188 3.51816 3.52664 3.53360 3.55099 3.55901 3.57864 3.58339 3.59746 3.60357 3.61814 3.66294 3.78585 3.79914 3.80520 3.81234 3.86839 3.89881 3.91306 3.92852 3.97955 4.00419 4.01526 4.01891 4.02373 4.02959 4.04145 4.05240 4.08576 4.11110 4.14449 4.15620 4.16903 4.18251 4.18745 4.20023 4.22489 4.24008 4.26114 4.27949 4.29698 4.32533 4.33754 4.35577 4.36011 4.39595 4.39718 4.41699 4.42346 4.55889 4.61759 4.62751 4.63360 4.63937 4.64701 4.64999 4.65546 4.73722 4.75963 4.83477 4.83643 4.84195 4.85071 4.85507 4.86527 4.86865 4.89276 4.92479 5.04754 5.06423 5.06975 5.07593 5.08774 5.10574 5.13289 5.13901 5.15037 5.15934 5.16365 5.19074 5.20424 5.21386 5.21999 5.23242 5.26174 5.27380 5.28333 5.29011 5.29557 5.30151 5.31488 5.33443 5.34771 5.35274 5.37103 5.38204 5.38899 5.39771 5.40762 5.41723 5.42164 5.43455 5.43776 5.44677 5.45467 5.46222 5.47268 5.47789 5.48906 5.53258 5.55547 5.56789 5.57134 5.57883 5.58005 5.58124 5.58389 5.58623 5.59034 5.61372 5.62485 5.64019 5.66604 5.68621 5.69689 5.71099 5.72041 5.72578 5.73440 5.75633 5.76516 5.77907 5.82224 5.83879 5.87119 5.88716 5.92208 5.94815 5.97428 6.69991 6.80750 6.92393 6.92805 6.93784 6.96284 6.96989 6.97608 6.98807 6.99075 6.99845 7.00349 7.01712 7.02232 7.02799 7.07047 7.08609 7.13002 7.15499 14.36968 14.37287 14.37407 14.38189 14.38195 14.38877 14.39077 14.39413 14.39807 14.40309 14.40416 14.40696 14.41187 14.42038 14.43069 14.43718 14.43867 14.44626 14.45234 14.46510 14.46771 14.47156 14.47940 14.49018 14.49337 14.50934 14.51731 14.63840 14.66255 14.66407 14.67017 14.67465 14.68488 14.68776 14.68861 14.81904 14.92196 15.03275 15.03621 15.04550 15.04769 15.05351 15.06455 15.06615 15.06711 49.95472 49.98013 50.00303 50.00557 50.02679 50.04022 50.05275 50.06803 50.08525 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 -0.802266 0.487065 0.299314 0.585434 0.293962 0.500142 -0.622612 0.306905 -0.854644 0.556540 0.302722 0.699180 -0.797400 0.494352 -0.803588 0.302372 -0.776699 0.309332 -0.774162 0.302881 0.476762 -0.777919 0.299209 0.496769 -1.000785 0.510872 0.503866 0.482397 1.00000 2.1260 1.6113 3.3100 4.2512 -13.3366 -40.9453 -44.3484 -1.3219 12.8042 5.8936 19.5401 -8.0685 -11.4716 -1.3219 12.8042 5.8936 -56.7699 -4.0113 22.2122 -3.3214 77.8110 -2.2749 16.3002 -11.9338 16.4837 -14.9826 -650.4960 -665.3891 -419.0006 -235.2693 146.9135 113.5099 -20.7556 37.7218 39.3881 -310.6222 -314.1091 -237.8009 25.6687 61.6933 -7.1603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF107 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7917589 RMSD=4.685e-09 Dipole=0.2432156,-0.135593,1.6492007 Quadrupole=-7.6666048,4.6127183,3.0538865,-7.6199778,10.2984774,-7.8654 PG=C01 [X(H19O9)] 0 -2.5625246532 -1.2463336194 0.3050042671 0 -1.8776999435 -1.109135025 0.9945985893 0 -2.8337860335 -2.1682945048 0.394719442 0 1.5596550839 1.1837193136 1.0351685544 0 1.9341540033 -2.0197984242 -1.9215782939 0 1.5587673802 -2.194070749 0.2593816792 0 -2.3856846374 3.4283364599 -1.3703506235 0 -2.3080025944 4.0517265457 -2.1042868186 0 0.5912368431 1.4962552962 1.0701359113 0 0.0896534308 0.7289808618 1.4900025546 0 -2.431935548 3.9832076058 -0.5808518937 0 0.2410664303 1.6130791122 0.0801702974 0 1.2044936125 -2.3969782087 -1.414273761 0 0.4269828697 -1.8323231875 -1.6249411047 0 2.9647666823 0.47193284 0.9983023581 0 3.4974978244 0.703296507 1.7700289709 0 1.7337897656 -1.975639505 1.2094948278 0 2.1099161824 -2.7699210757 1.6085720979 0 -0.4969136325 -0.6753243964 2.0490117664 0 -0.6464884265 -0.6972331744 3.0031332243 0 0.2752997091 -1.2646918984 1.8683600573 0 -1.0010251138 -0.8043636447 -1.8724055541 0 -1.483505184 -0.9519328262 -2.6956482871 0 -1.6343203876 -1.0080354185 -1.1403358962 0 -0.212115453 1.748252719 -1.2793110426 0 -0.9916304419 2.3484022108 -1.3184242462 0 -0.5307560333 0.8598599977 -1.5639286365 0 2.6815037035 -0.4608986702 1.1366723445