Gaussian 16 GINC-DEPAZ07 LAMSABHI Optimization basicity/ CONF27 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:-1.7138,-1.5114,.2712;-2.1208,-2.3024,.6381;-.9306,-1.8177,-.2306;1.9353,.8518,.7655;3.3704,-2.7593,.039;.5881,-1.1074,-1.589;-2.7198,2.38,.6629;-2.4336,3.299,.6321;1.0826,1.3848,.495;.2761,1.0552,1.0735;-3.6187,2.4045,1.0073;.8487,1.1536,-.4634;2.616,-2.4133,.5277;1.9024,-2.3177,-.1399;3.1413,.1079,1.1296;2.9701,-.8526,.9307;.5543,-2.0095,-1.211;.4615,-2.6076,-1.9601;-.9136,.6156,1.796;-1.587,1.2734,1.5254;-1.1926,-.2115,1.342;-2.3166,.6556,-1.5525;-2.4865,1.3386,-.8794;-2.3343,-.1714,-1.0441;.3275,.6619,-1.8583;.6181,1.1675,-2.6253;-.6654,.7273,-1.8251;3.2386,.1611,2.087; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228850/Gau-14810.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228850/" 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/ CONF27 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 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 15 17 19 19 22 22 22 25 25 2 3 21 17 9 15 13 17 25 8 11 20 23 10 12 19 25 14 16 17 16 28 18 20 21 23 24 27 26 27 0.9622 0.9793 1.763 1.7896 1.0413 1.4631 0.9632 0.9787 1.8086 0.963 0.9629 1.8032 1.8756 1.0459 1.0132 1.4596 1.5683 0.9819 1.6503 1.7492 0.9957 0.9638 0.963 0.9795 0.9838 0.9738 0.9709 1.6751 0.9635 0.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 17 8 8 8 11 11 20 4 4 10 5 5 14 4 4 16 3 3 3 6 6 14 10 10 20 23 23 24 6 6 6 12 12 26 1 1 1 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 21 21 25 11 20 23 20 23 23 10 12 12 14 16 16 16 28 28 6 14 18 14 18 18 20 21 21 24 27 27 12 26 27 26 27 27 106.0623 119.9695 107.781 162.6051 105.3412 114.4761 117.8099 115.5316 115.1084 88.5343 109.0549 108.5311 105.8606 105.0204 107.1964 103.2982 107.4011 107.6031 105.6071 98.1335 108.8391 114.3742 111.8561 105.9825 116.1772 102.7898 104.8274 104.0189 103.4339 104.7367 98.0244 97.2603 126.0429 101.7132 116.3142 106.3308 107.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 9 13 13 7 1 7 22 1 9 9 9 13 13 7 1 7 22 3 4 10 12 14 16 20 21 23 27 3 4 10 12 14 16 20 21 23 27 17 15 19 25 17 15 19 19 22 25 17 15 19 25 17 15 19 19 22 25 4 2 3 1 4 1 24 5 4 3 4 2 3 1 4 1 24 5 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3709 178.4027 171.7737 174.6021 177.2239 169.2957 181.4153 173.8487 170.8046 188.5729 179.3441 184.1988 179.146 183.5758 182.6026 173.3583 169.4545 170.1078 183.1374 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 2 2 2 21 21 21 2 2 3 3 8 8 11 11 23 23 8 8 11 11 20 20 10 10 12 12 25 25 25 17 17 17 4 4 12 12 4 4 4 10 10 10 5 5 14 14 5 5 5 16 16 16 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 17 17 17 25 25 25 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 6 14 18 6 14 18 10 20 10 20 10 21 10 21 10 21 24 27 24 27 24 27 16 28 16 28 3 14 18 12 26 27 20 21 20 21 6 26 27 6 26 27 4 28 4 28 3 6 18 3 6 18 6 12 26 6 12 26 167.7406 -77.3403 57.5808 -61.121 53.7981 -171.2808 145.2691 -109.4839 21.9094 127.1564 -47.5659 -154.0998 -173.8361 79.6301 70.5852 -35.9486 156.1209 56.2617 -75.308 -175.1673 40.5725 -59.2868 61.7272 -51.6978 -53.2082 -166.6333 20.1213 -94.007 138.4535 56.5032 -173.3029 -51.9118 172.7994 -79.3873 -70.7603 37.0529 42.698 -94.4847 146.2645 -72.242 150.5752 31.3245 132.5912 -112.9279 22.4211 136.902 164.42 -89.5722 33.2729 -83.321 22.6868 145.5318 126.9414 27.7275 -98.8052 21.7727 -77.4413 156.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 620.4502244161 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 39 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00166 0.00209 0.00253 0.00366 0.00424 0.00490 0.00607 0.00686 0.00815 0.00932 0.01034 0.01232 0.01578 0.01721 0.01842 0.01944 0.02216 0.02271 0.02719 0.02991 0.03114 0.03568 0.03859 0.03970 0.04113 0.04316 0.04634 0.04897 0.05035 0.05430 0.05505 0.05644 0.05863 0.06006 0.06271 0.06306 0.06612 0.06770 0.06959 0.07306 0.07419 0.07493 0.07910 0.07975 0.08191 0.08324 0.08641 0.09190 0.09568 0.09900 0.10378 0.10434 0.11036 0.11740 0.11906 0.12771 0.14282 0.20863 0.36450 0.39590 0.40872 0.46126 0.46672 0.48162 0.50143 0.50266 0.50428 0.51472 0.52191 0.54737 0.54773 0.54806 0.54821 0.54840 0.54984 0.56056 0.61914 -1.27667042e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 1.82328 1.85692 3.38370 3.40703 1.94284 2.88113 1.82398 1.85561 3.40036 1.82596 1.82578 3.43877 3.52097 1.96069 1.91131 2.83676 3.01552 1.85857 3.23933 3.34789 1.87296 1.82545 1.82510 1.85268 1.85756 1.84592 1.84767 3.24736 1.82452 1.87784 1.86216 2.15827 1.94121 2.86546 1.84076 2.00577 2.04825 2.07245 2.05525 1.43066 1.90779 1.90808 1.85230 1.83889 1.93117 1.82328 1.88023 1.91751 1.84689 1.69302 2.04378 1.95510 1.91743 1.84753 1.97533 1.80678 1.81774 1.82893 1.81716 1.87057 1.68927 1.67448 2.19859 1.79396 2.04824 1.83173 1.87413 2.96920 3.16596 3.11194 2.99713 3.04520 3.07648 3.01993 3.09213 3.02527 2.93534 3.33146 3.14259 3.21750 3.07861 3.21144 3.19532 3.00905 2.96735 3.02412 3.21945 2.78428 -1.51061 0.89077 -1.04859 0.93971 -2.94210 2.63055 -1.80056 0.35076 2.20283 -0.71048 -2.57031 -2.95739 1.46597 1.30083 -0.55900 2.53923 0.80180 -1.46024 3.08550 0.57754 -1.15990 1.33092 -0.67832 -0.69820 -2.70744 0.46678 -1.66540 2.47937 0.87943 -3.13016 -0.98516 2.98925 -1.39740 -1.24134 0.65519 0.71941 -1.67667 2.53845 -1.30428 2.58282 0.51475 2.06363 -2.17772 0.10484 2.14668 3.01696 -1.38458 0.69557 -1.22982 0.65183 2.73197 2.26989 0.57043 -1.65197 0.42756 -1.27191 2.78888 0.00002 0.00003 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00002 -0.00000 -0.00030 0.00001 -0.00008 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00006 -0.00025 -0.00001 0.00001 -0.00000 -0.00014 -0.00002 -0.00015 0.00027 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00007 -0.00000 0.00000 -0.00005 0.00012 0.00013 0.00046 0.00002 0.00043 0.00036 -0.00055 -0.00040 0.00017 0.00006 -0.00003 0.00004 0.00004 0.00052 0.00025 -0.00003 0.00029 0.00005 -0.00033 0.00051 0.00027 -0.00088 -0.00002 0.00022 -0.00015 0.00009 -0.00000 -0.00000 -0.00021 -0.00014 0.00025 -0.00027 -0.00010 0.00015 -0.00005 0.00002 0.00013 0.00006 0.00005 -0.00006 0.00013 0.00002 -0.00018 -0.00019 0.00033 -0.00008 -0.00009 -0.00032 0.00005 0.00016 -0.00003 0.00007 0.00009 -0.00005 -0.00023 0.00002 -0.00004 -0.00111 0.00009 0.00023 -0.00084 0.00036 0.00026 0.00011 0.00006 -0.00009 -0.00065 -0.00070 -0.00068 -0.00072 -0.00022 -0.00026 0.00061 0.00077 0.00056 0.00073 0.00000 0.00017 0.00025 0.00001 0.00019 -0.00005 -0.00008 -0.00016 0.00008 -0.00019 0.00008 -0.00019 -0.00016 -0.00018 -0.00012 -0.00014 0.00048 0.00055 0.00042 0.00043 0.00050 0.00037 -0.00016 0.00021 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-0.00015 -0.00014 -0.00005 -0.00004 -0.00011 -0.00010 0.00004 -0.00006 0.00024 0.00014 0.00014 -0.00018 0.00001 0.00016 0.00004 0.00015 -0.00004 -0.00002 -0.00018 -0.00016 -0.00012 0.00005 0.00007 0.00000 0.00017 0.00019 0.00008 0.00020 0.00006 0.00017 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 -0.00005 -0.00016 -0.00008 -0.00016 -0.00012 -0.00005 -0.00012 0.00002 0.00006 -0.00010 -0.00035 -0.00004 0.00020 0.00001 -0.00001 0.00057 0.00001 0.00002 -0.00013 0.00000 -0.00004 0.00002 0.00021 -0.00011 0.00001 -0.00045 0.00024 0.00006 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00035 0.00001 -0.00001 -0.00001 0.00012 0.00002 0.00040 0.00004 0.00056 0.00043 -0.00043 -0.00035 -0.00027 0.00000 -0.00007 -0.00005 0.00002 0.00047 0.00030 0.00005 0.00037 0.00008 -0.00043 0.00084 0.00019 -0.00089 -0.00003 0.00007 -0.00019 0.00018 0.00001 0.00000 -0.00030 -0.00018 0.00017 -0.00039 0.00010 0.00019 -0.00006 0.00002 0.00007 -0.00007 0.00000 -0.00008 0.00001 -0.00001 0.00019 -0.00008 0.00061 -0.00021 -0.00034 -0.00027 0.00002 0.00003 0.00027 -0.00012 0.00013 0.00003 -0.00029 0.00008 0.00000 -0.00105 0.00017 0.00008 -0.00097 0.00025 0.00023 0.00008 0.00010 -0.00005 -0.00050 -0.00068 -0.00068 -0.00087 -0.00010 -0.00029 0.00045 0.00063 0.00051 0.00069 -0.00011 0.00007 0.00028 -0.00005 0.00043 0.00010 0.00006 -0.00034 0.00010 -0.00003 0.00013 -0.00004 -0.00020 -0.00020 -0.00030 -0.00030 0.00037 0.00060 0.00049 0.00043 0.00067 0.00056 -0.00008 0.00040 -0.00046 0.00001 0.00028 -0.00036 -0.00093 0.00103 0.00039 -0.00018 -0.00026 -0.00041 -0.00068 -0.00014 -0.00029 -0.00056 1.82330 1.85698 3.38361 3.40668 1.94279 2.88133 1.82399 1.85560 3.40092 1.82597 1.82579 3.43864 3.52098 1.96065 1.91133 2.83696 3.01541 1.85857 3.23888 3.34813 1.87302 1.82545 1.82511 1.85270 1.85757 1.84594 1.84770 3.24770 1.82453 1.87783 1.86215 2.15839 1.94123 2.86585 1.84080 2.00633 2.04868 2.07202 2.05490 1.43039 1.90779 1.90802 1.85225 1.83891 1.93164 1.82358 1.88028 1.91788 1.84697 1.69259 2.04462 1.95529 1.91654 1.84750 1.97540 1.80659 1.81791 1.82894 1.81716 1.87027 1.68909 1.67465 2.19820 1.79406 2.04844 1.83167 1.87415 2.96927 3.16589 3.11194 2.99705 3.04521 3.07648 3.02013 3.09205 3.02588 2.93513 3.33111 3.14233 3.21751 3.07864 3.21171 3.19520 3.00917 2.96738 3.02382 3.21953 2.78428 -1.51166 0.89093 -1.04851 0.93874 -2.94186 2.63078 -1.80048 0.35086 2.20278 -0.71098 -2.57099 -2.95807 1.46510 1.30072 -0.55929 2.53969 0.80243 -1.45974 3.08619 0.57743 -1.15983 1.33120 -0.67837 -0.69777 -2.70734 0.46684 -1.66574 2.47946 0.87939 -3.13003 -0.98520 2.98905 -1.39760 -1.24164 0.65489 0.71978 -1.67607 2.53894 -1.30385 2.58349 0.51531 2.06355 -2.17732 0.10438 2.14670 3.01724 -1.38494 0.69464 -1.22879 0.65222 2.73180 2.26963 0.57001 -1.65265 0.42742 -1.27220 2.78832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.001696 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.344256e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 15 17 19 19 22 22 22 25 25 2 3 21 17 9 15 13 17 25 8 11 20 23 10 12 19 25 14 16 17 16 28 18 20 21 23 24 27 26 27 0.9648 0.9826 1.7906 1.8029 1.0281 1.5246 0.9652 0.9819 1.7994 0.9663 0.9662 1.8197 1.8632 1.0376 1.0114 1.5011 1.5957 0.9835 1.7142 1.7716 0.9911 0.966 0.9658 0.9804 0.983 0.9768 0.9777 1.7184 0.9655 0.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 17 8 8 8 11 11 20 4 4 10 5 5 14 4 4 16 3 3 3 6 6 14 10 10 20 23 23 24 6 6 6 12 12 26 1 1 1 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 21 21 25 11 20 23 20 23 23 10 12 12 14 16 16 16 28 28 6 14 18 14 18 18 20 21 21 24 27 27 12 26 27 26 27 27 106.6938 123.6598 111.223 164.1786 105.4677 114.9224 117.3558 118.7428 117.757 81.971 109.3081 109.325 106.1291 105.3604 110.6481 104.466 107.7292 109.8653 105.8192 97.0028 117.0999 112.0189 109.8606 105.8555 113.1782 103.5207 104.1486 104.7901 104.1154 107.1756 96.7882 95.9407 125.9699 102.7862 117.3558 104.9501 107.3799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 9 13 13 7 1 7 22 1 9 9 9 13 13 7 1 7 3 4 10 12 14 16 20 21 23 27 3 4 10 12 14 16 20 21 23 17 15 19 25 17 15 19 19 22 25 17 15 19 25 17 15 19 19 22 4 2 3 1 4 1 24 5 4 3 4 2 3 1 4 1 24 5 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.1224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.396 178.3009 171.7227 174.477 176.2695 173.0294 177.1659 173.3351 168.1829 190.8783 180.0573 184.3491 176.3915 184.0019 183.0784 172.4057 170.0165 173.2691 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 2 2 2 21 21 21 2 2 3 3 8 8 11 11 23 23 8 8 11 11 20 20 10 10 12 12 25 25 25 17 17 17 4 4 12 12 4 4 4 10 10 10 5 5 14 14 5 5 5 16 16 16 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 17 17 17 25 25 25 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 6 14 18 6 14 18 10 20 10 20 10 21 10 21 10 21 24 27 24 27 24 27 16 28 16 28 3 14 18 12 26 27 20 21 20 21 6 26 27 6 26 27 4 28 4 28 3 6 18 3 6 18 6 12 26 6 12 159.5274 -86.5516 51.0372 -60.0798 53.8412 -168.57 150.7192 -103.1646 20.0969 126.2131 -40.7075 -147.2678 -169.446 83.9937 74.5318 -32.0285 145.4874 45.9395 -83.6658 176.7863 33.0904 -66.4575 76.2562 -38.8648 -40.0038 -155.1249 26.7446 -95.4206 142.0573 50.3874 -179.3449 -56.4455 171.2716 -80.0652 -71.1237 37.5396 41.2194 -96.0664 145.4423 -74.7298 147.9845 29.4931 118.2372 -124.774 6.007 122.9958 172.8589 -79.3303 39.8533 -70.4638 37.347 156.5306 130.0553 32.683 -94.651 24.4973 -72.875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0266308984 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:-1.7138,-1.5114,.2712;-2.1208,-2.3023,.6381;-.9306,-1.8177,-.2306;1.9353,.8518,.7655;3.3704,-2.7594,.039;.5881,-1.1074,-1.589;-2.7198,2.38,.6629;-2.4336,3.299,.6321;1.0826,1.3848,.495;.276,1.0552,1.0735;-3.6187,2.4045,1.0073;.8487,1.1536,-.4634;2.616,-2.4132,.5277;1.9024,-2.3177,-.1399;3.1413,.1079,1.1296;2.9701,-.8526,.9307;.5543,-2.0095,-1.211;.4615,-2.6076,-1.9601;-.9136,.6156,1.796;-1.587,1.2734,1.5254;-1.1926,-.2115,1.342;-2.3166,.6556,-1.5525;-2.4865,1.3386,-.8794;-2.3343,-.1714,-1.0441;.3275,.6619,-1.8584;.6181,1.1675,-2.6253;-.6654,.7273,-1.8251;3.2386,.1611,2.087; 0.000000 0.962200 0.000000 0.979335 1.551248 0.000000 4.375517 5.139772 4.041260 0.000000 5.240245 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4.182730 2.000849 2.142652 3.476748 6.549520 6.820956 2.959534 3.304213 7.350316 3.235530 1.650252 2.105419 0.995736 0.000000 2.754888 3.265190 1.789637 3.741810 3.170998 0.978693 5.787852 6.364376 3.835560 3.832606 6.466731 3.263637 2.727029 1.749177 4.081015 3.429504 0.000000 3.303326 3.675877 2.356401 4.644177 3.532871 1.550548 6.471201 7.070265 4.727880 4.759487 7.111548 4.066561 3.296764 2.339476 4.909327 4.210656 0.962990 0.000000 2.736635 3.363340 3.166713 3.038755 5.729724 4.084389 2.767518 3.296352 2.503804 1.459632 3.337632 2.915487 4.820815 4.503569 4.140553 4.241172 4.252980 5.136853 0.000000 3.056814 3.722615 3.615132 3.627914 6.561105 4.483211 1.803218 2.370232 2.863703 1.929479 2.382366 3.146819 5.679056 5.276894 4.885895 5.063674 4.780230 5.604148 0.979476 0.000000 1.762972 2.393463 2.263110 3.353587 5.386062 3.544676 3.083776 3.790555 2.905521 1.957916 3.583575 3.047968 4.473871 4.026316 4.350793 4.231757 3.578041 4.402352 0.983832 1.547310 0.000000 2.895759 3.685997 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4.701281 4.573831 3.166288 3.565892 3.606817 0.963458 0.000000 3.241252 4.167082 3.014904 3.672883 5.649708 2.234558 3.625231 3.972166 2.978391 3.065273 4.422403 2.080555 5.115278 4.325000 4.858488 4.827772 3.058585 3.522709 3.631285 3.517589 3.345168 1.675111 2.141094 2.050066 0.995563 1.575239 0.000000 5.533599 6.073838 5.164209 1.980459 3.569380 4.706090 6.515675 6.643619 2.946249 3.256253 7.295321 3.633301 3.073467 3.590157 0.963754 1.560986 4.774302 5.635303 4.187178 4.983915 4.508777 6.659653 6.554595 6.400893 4.928615 5.485030 5.555739 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 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3.88655 3.90191 3.91167 3.91698 3.92271 3.93553 3.94171 3.95229 3.96214 4.95990 4.97725 4.98726 5.00253 5.01139 5.02326 5.03008 5.07143 5.16851 5.36109 5.39966 5.40394 5.41537 5.42443 5.44738 5.49065 5.50827 5.61271 5.64789 5.65643 5.66493 5.66769 5.67480 5.68421 5.73129 5.77083 5.82971 49.86304 49.87277 49.88204 49.90723 49.91583 49.93009 49.93550 49.93733 49.98100 1-A. 2.0717 -1.5887 1.5307 3.0264 -21.4642 -42.2891 -49.3659 17.9169 -6.3381 0.9645 16.2422 -4.5827 -11.6595 17.9169 -6.3381 0.9645 62.1718 -20.8178 26.4430 -19.7109 48.2146 -14.9654 16.2127 -23.4491 -14.5794 28.5048 -932.5969 -602.6181 -320.1120 307.7198 -124.3671 72.5714 -5.0528 -17.2245 34.1700 -301.2671 -386.1798 -185.7534 -31.2341 12.0388 0.7153 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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3.959763 2.968397 3.038807 4.516147 2.086151 5.156294 4.359816 4.955153 4.910393 3.083766 3.542324 3.606097 3.494180 3.325479 1.718426 2.213266 2.075133 0.993712 1.578865 0.000000 5.446230 6.043990 5.090681 2.063624 3.714317 4.749030 6.591567 6.685202 3.021551 3.295849 7.383335 3.698272 3.136164 3.614395 0.965986 1.561233 4.751770 5.634250 4.221525 5.037264 4.511241 6.614363 6.553917 6.245350 5.032451 5.628361 5.609699 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 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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= 1.71D-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 8.15087964e-01 -6.25055268e-01 6.02240880e-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 -0.001128367 0.002850301 -0.000447785 -0.001624591 -0.002118249 0.001214607 0.002435336 -0.001192521 -0.001552902 -0.002382522 0.001469906 -0.001052315 0.002000372 -0.001412581 -0.000907022 -0.000167605 0.002435352 -0.000727009 0.001812345 -0.002601686 -0.001303068 0.001173200 0.003270973 -0.000288960 0.000397579 0.000542798 0.000098338 0.002023710 0.000812760 -0.001181746 -0.003381215 0.000066591 0.001262417 0.000372434 -0.000033023 0.001188863 0.000122274 -0.000874940 0.001490275 -0.001994693 -0.000039158 -0.001217056 0.001993442 0.000145813 -0.000348820 0.000403303 -0.000091860 0.000202937 0.000038542 -0.000317179 0.002093153 -0.000207441 -0.001903255 -0.001929436 -0.000749297 -0.000551869 0.002359124 -0.001405750 0.001056218 -0.000440212 -0.000748166 -0.001173924 -0.000626003 -0.000431135 0.000245385 -0.002710528 -0.001009260 0.002317972 0.002598612 0.000219705 -0.003177460 0.002471789 0.000198582 -0.001153424 -0.000649908 0.000921878 0.000954066 -0.001752562 -0.000067004 0.000109870 -0.000418492 0.001184346 0.000363125 0.002573709 0.003381215 0.001480029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.771602255034 -688.771603121361 -0.000000866327 -688.771603118951 0.000000002411 -688.771603132983 -0.000000014032 -688.771603133097 -0.000000000114 -688.771603133115 -0.000000000018 -688.771603133 6 6.863591671533e+02 -2.843612491009e+03 8.536302238947e+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) PT34138.100S Tue Aug 1 13:11:59 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 -0.747216 0.360268 0.389866 0.557753 0.326138 0.383098 -0.653477 0.324407 -0.707326 0.477562 0.335988 0.465823 -0.751769 0.426099 -0.769232 0.472490 -0.693295 0.341587 -0.715917 0.391500 0.395644 -0.658131 0.380121 0.319745 -0.750969 0.359203 0.410595 0.329447 1.00000 -19.17394 -19.14771 -19.14250 -19.13826 -19.13616 -19.13419 -19.13010 -19.12788 -19.12116 -1.07879 -1.03795 -1.03535 -1.02900 -1.02611 -1.01916 -1.01261 -1.00808 -1.00344 -0.57883 -0.57007 -0.55738 -0.54932 -0.54530 -0.54380 -0.54195 -0.53712 -0.53552 -0.52682 -0.45495 -0.44311 -0.43279 -0.41562 -0.40486 -0.40197 -0.39923 -0.39106 -0.37722 -0.34667 -0.34233 -0.33748 -0.33623 -0.33446 -0.33112 -0.32809 -0.32358 0.00086 0.02626 0.04252 0.05024 0.05971 0.08186 0.08814 0.09867 0.10147 0.10605 0.11805 0.12746 0.13285 0.13533 0.14386 0.14909 0.15317 0.15767 0.16526 0.16791 0.17655 0.18391 0.19540 0.20032 0.20754 0.21440 0.21604 0.22377 0.22415 0.22765 0.23484 0.23720 0.24881 0.25268 0.25790 0.26611 0.27095 0.27262 0.27699 0.28240 0.28470 0.29010 0.29831 0.31005 0.31202 0.34619 0.34974 0.36075 0.36855 0.39205 0.42676 0.43570 0.45874 0.46407 0.48631 0.48927 0.50190 0.51531 0.52280 0.53026 0.54051 0.54888 0.56072 0.56953 0.57880 0.58767 0.60506 0.61260 0.62937 0.63178 0.65364 0.66235 0.67570 0.68978 0.89753 0.92217 0.93198 0.95056 0.95178 0.96892 0.97538 0.99264 1.00703 1.00832 1.02143 1.03678 1.04086 1.04501 1.05114 1.05767 1.06319 1.06430 1.07055 1.07487 1.08222 1.10068 1.10953 1.11455 1.13318 1.13768 1.14941 1.20383 1.21057 1.23642 1.25265 1.26528 1.27051 1.27454 1.28506 1.30932 1.31256 1.32204 1.33280 1.34527 1.36147 1.37608 1.40042 1.40659 1.41309 1.43282 1.44596 1.44998 1.46892 1.50515 1.52255 1.52547 1.55922 1.56760 1.58126 1.58523 1.59119 1.60975 1.62315 1.63267 1.65038 1.67493 1.68526 1.71203 1.72847 1.73622 1.75093 1.76845 1.77684 1.80618 1.82171 1.87978 1.88724 1.97282 2.00669 2.01631 2.03336 2.03865 2.05970 2.10383 2.13616 2.15326 2.20480 2.24816 2.27536 2.29482 2.31991 2.35903 2.37413 2.38484 2.43668 2.45027 2.46004 2.52157 2.55803 2.56403 2.57106 2.59292 2.59826 2.62386 2.68467 2.70046 2.70917 2.72761 2.73219 2.76210 2.76473 2.79115 2.80306 2.85327 2.87396 2.91983 3.07581 3.08286 3.09146 3.09833 3.10421 3.10918 3.12022 3.12801 3.13489 3.14301 3.15231 3.16290 3.17182 3.17822 3.19845 3.20978 3.27236 3.28166 3.29316 3.29917 3.31132 3.31382 3.31818 3.32886 3.34935 3.35412 3.51671 3.64375 3.67779 3.69053 3.69888 3.70840 3.72056 3.74560 3.76328 3.86388 3.87693 3.89423 3.89800 3.91251 3.91414 3.92375 3.93167 3.94534 3.95051 4.95872 4.97975 4.98492 4.99720 5.00291 5.01902 5.03538 5.08748 5.14587 5.37323 5.38824 5.39738 5.41443 5.42257 5.44237 5.46659 5.49461 5.60335 5.63683 5.64876 5.65250 5.65872 5.66254 5.67301 5.73090 5.76403 5.77369 49.85644 49.86485 49.87706 49.89909 49.90905 49.92295 49.92506 49.93419 49.98023 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 -0.749644 0.365141 0.386257 0.553541 0.324874 0.391949 -0.665055 0.325576 -0.684153 0.484122 0.341884 0.468594 -0.749204 0.423578 -0.753592 0.449585 -0.701109 0.338521 -0.733452 0.402308 0.393947 -0.708558 0.392325 0.347476 -0.736946 0.362009 0.402641 0.327383 1.00000 9.60578655e-01 -6.20592610e-01 8.35584396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4415 -1.5774 2.1238 3.6000 -22.7084 -44.1460 -47.3521 18.4727 -5.7780 1.3708 15.3605 -6.0772 -9.2833 18.4727 -5.7780 1.3708 88.7264 -25.1399 25.9558 -17.4718 47.0577 4.8707 9.7296 -23.0276 -18.0745 35.0627 -1003.8526 -641.1569 -292.7353 322.5570 -145.5621 90.7006 -1.5493 -7.6999 32.1345 -348.8675 -383.5167 -170.5961 -26.1386 23.5472 -9.9902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7716031 4.747E-9 1.736E-5 0.6407692,7.029202,-7.6699712,-11.1951417,-9.3698559,6.31667 C01 [X(H19O9)] -0.7868722 0.4952905 -1.0684415 -0.000023520 0.000016731 0.000031742 -0.000010809 -0.000013250 0.000010478 0.000022428 0.000004076 -0.000013596 -0.000006071 0.000009399 -0.000024889 0.000008474 -0.000002855 -0.000009959 0.000013559 -0.000006738 0.000008105 0.000030206 0.000001850 0.000016333 0.000000249 0.000022219 -0.000005688 0.000009342 0.000021512 0.000019171 0.000020031 0.000010468 -0.000024960 -0.000017720 0.000001131 0.000006839 -0.000003459 -0.000014903 -0.000007127 0.000004020 0.000023477 0.000025380 -0.000009976 -0.000004237 -0.000028654 0.000003728 0.000014734 0.000001938 0.000007255 -0.000041932 -0.000027086 -0.000021545 -0.000017751 0.000023055 0.000001924 -0.000013978 -0.000005954 0.000004699 -0.000016361 0.000025776 -0.000018222 0.000010997 -0.000020108 0.000006330 -0.000002338 -0.000005375 -0.000017514 0.000018547 -0.000038653 -0.000000956 0.000009984 0.000019640 0.000001126 -0.000052724 0.000042503 -0.000017188 0.000009091 0.000005673 -0.000001459 -0.000003530 -0.000015611 -0.000001595 0.000007836 -0.000008749 0.000016663 0.000008544 -0.000000223 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7213,-1.5499,.2851;-2.2115,-2.3249,.585;-.9285,-1.8838,-.1899;1.8785,.8229,.8371;3.6115,-2.6043,-.3134;.5691,-1.1623,-1.5621;-2.7483,2.5392,.6114;-2.3628,3.4188,.5046;1.0551,1.3448,.5107;.2268,1.0627,1.0683;-3.6438,2.6887,.9418;.8517,1.0853,-.4455;2.8817,-2.406,.2864;2.087,-2.3271,-.2876;3.1194,.0804,1.32;3.0704,-.8468,.9732;.5739,-2.0627,-1.1704;.4534,-2.6727,-1.9095;-1.036,.6719,1.7795;-1.6876,1.3365,1.4715;-1.3076,-.1664,1.3438;-2.3473,.6061,-1.418;-2.5312,1.3332,-.7921;-2.297,-.1892,-.8514;.3124,.5928,-1.8643;.6033,1.0825,-2.6439;-.6756,.6834,-1.8085;3.1016,.0027,2.2827; Gaussian 16 GINC-DEPAZ07 LAMSABHI Optimization basicity/ CONF27 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:-1.7213,-1.5499,.2851;-2.2115,-2.3249,.585;-.9285,-1.8838,-.1899;1.8785,.8229,.8371;3.6115,-2.6043,-.3134;.5691,-1.1623,-1.5621;-2.7483,2.5392,.6114;-2.3628,3.4188,.5046;1.0551,1.3448,.5107;.2268,1.0627,1.0683;-3.6438,2.6887,.9418;.8517,1.0853,-.4455;2.8817,-2.406,.2863;2.087,-2.3271,-.2876;3.1194,.0804,1.32;3.0704,-.8468,.9732;.5739,-2.0627,-1.1704;.4534,-2.6727,-1.9095;-1.036,.6719,1.7795;-1.6876,1.3365,1.4715;-1.3076,-.1664,1.3438;-2.3473,.6061,-1.418;-2.5312,1.3332,-.7921;-2.297,-.1892,-.8514;.3124,.5928,-1.8643;.6033,1.0825,-2.6439;-.6756,.6834,-1.8085;3.1016,.0027,2.2827; Optimization basicity/ CONF27 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/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 6 7 7 7 7 9 9 10 12 13 13 14 15 15 17 19 19 22 22 22 25 25 2 3 21 17 9 15 13 17 25 8 11 20 23 10 12 19 25 14 16 17 16 28 18 20 21 23 24 27 26 27 0.9648 0.9826 1.7906 1.8029 1.0281 1.5246 0.9652 0.9819 1.7994 0.9663 0.9662 1.8197 1.8632 1.0376 1.0114 1.5011 1.5957 0.9835 1.7142 1.7716 0.9911 0.966 0.9658 0.9804 0.983 0.9768 0.9777 1.7184 0.9655 0.9937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 17 8 8 8 11 11 20 4 4 10 5 5 14 4 4 16 3 3 3 6 6 14 10 10 20 23 23 24 6 6 6 12 12 26 1 1 1 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 21 21 25 11 20 23 20 23 23 10 12 12 14 16 16 16 28 28 6 14 18 14 18 18 20 21 21 24 27 27 12 26 27 26 27 27 106.6938 123.6598 111.223 164.1786 105.4677 114.9224 117.3558 118.7428 117.757 81.971 109.3081 109.325 106.1291 105.3604 110.6481 104.466 107.7292 109.8653 105.8192 97.0028 117.0999 112.0189 109.8606 105.8555 113.1782 103.5207 104.1486 104.7901 104.1154 107.1756 96.7882 95.9407 125.9699 102.7862 117.3558 104.9501 107.3799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 9 13 13 7 1 7 22 1 9 9 9 13 13 7 1 7 22 3 4 10 12 14 16 20 21 23 27 3 4 10 12 14 16 20 21 23 27 17 15 19 25 17 15 19 19 22 25 17 15 19 25 17 15 19 19 22 25 4 2 3 1 4 1 24 5 4 3 4 2 3 1 4 1 24 5 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.1224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.396 178.3009 171.7227 174.477 176.2695 173.0294 177.1659 173.3351 168.1829 190.8783 180.0573 184.3491 176.3915 184.0019 183.0784 172.4057 170.0165 173.2691 184.4609 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 2 2 2 21 21 21 2 2 3 3 8 8 11 11 23 23 8 8 11 11 20 20 10 10 12 12 25 25 25 17 17 17 4 4 12 12 4 4 4 10 10 10 5 5 14 14 5 5 5 16 16 16 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 17 17 17 25 25 25 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 6 14 18 6 14 18 10 20 10 20 10 21 10 21 10 21 24 27 24 27 24 27 16 28 16 28 3 14 18 12 26 27 20 21 20 21 6 26 27 6 26 27 4 28 4 28 3 6 18 3 6 18 6 12 26 6 12 26 159.5274 -86.5516 51.0372 -60.0798 53.8412 -168.57 150.7192 -103.1646 20.0969 126.2131 -40.7075 -147.2678 -169.446 83.9937 74.5318 -32.0285 145.4874 45.9395 -83.6658 176.7863 33.0904 -66.4575 76.2562 -38.8648 -40.0038 -155.1249 26.7446 -95.4206 142.0573 50.3874 -179.3449 -56.4455 171.2716 -80.0652 -71.1237 37.5396 41.2194 -96.0664 145.4423 -74.7298 147.9845 29.4931 118.2372 -124.774 6.007 122.9958 172.8589 -79.3303 39.8533 -70.4638 37.347 156.5306 130.0553 32.683 -94.651 24.4973 -72.875 159.7911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00027 0.00087 0.00102 0.00109 0.00162 0.00181 0.00204 0.00253 0.00319 0.00411 0.00420 0.00484 0.00584 0.00614 0.00678 0.00686 0.00721 0.00763 0.00860 0.00888 0.00998 0.01036 0.01101 0.01151 0.01175 0.01206 0.01223 0.01273 0.01351 0.01406 0.01512 0.01549 0.01614 0.01640 0.01694 0.01765 0.02010 0.02068 0.02121 0.02259 0.02404 0.02452 0.02663 0.02899 0.03111 0.03377 0.03814 0.04371 0.04830 0.05173 0.05233 0.05962 0.06123 0.06265 0.06586 0.06901 0.07155 0.14324 0.30913 0.33688 0.34886 0.40842 0.42310 0.43043 0.44906 0.45187 0.45608 0.45942 0.47054 0.47620 0.52257 0.52340 0.52531 0.52576 0.52587 0.52661 0.52824 Angle between quadratic step and forces= 76.06 degrees. 1 2 3 0.00309922 0.00000786 0.00000000 0.00000529 0.00000207 0.00000207 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 1.82328 1.85692 3.38370 3.40703 1.94284 2.88113 1.82398 1.85561 3.40036 1.82596 1.82578 3.43877 3.52097 1.96069 1.91131 2.83676 3.01552 1.85857 3.23933 3.34789 1.87296 1.82545 1.82510 1.85268 1.85756 1.84592 1.84767 3.24736 1.82452 1.87784 1.86216 2.15827 1.94121 2.86546 1.84076 2.00577 2.04825 2.07245 2.05525 1.43066 1.90779 1.90808 1.85230 1.83889 1.93117 1.82328 1.88023 1.91751 1.84689 1.69302 2.04378 1.95510 1.91743 1.84753 1.97533 1.80678 1.81774 1.82893 1.81716 1.87057 1.68927 1.67448 2.19859 1.79396 2.04824 1.83173 1.87413 2.96920 3.16596 3.11194 2.99713 3.04520 3.07648 3.01993 3.09213 3.02527 2.93534 3.33146 3.14259 3.21750 3.07861 3.21144 3.19532 3.00905 2.96735 3.02412 3.21945 2.78428 -1.51061 0.89077 -1.04859 0.93971 -2.94210 2.63055 -1.80056 0.35076 2.20283 -0.71048 -2.57031 -2.95739 1.46597 1.30083 -0.55900 2.53923 0.80180 -1.46024 3.08550 0.57754 -1.15990 1.33092 -0.67832 -0.69820 -2.70744 0.46678 -1.66540 2.47937 0.87943 -3.13016 -0.98516 2.98925 -1.39740 -1.24134 0.65519 0.71941 -1.67667 2.53845 -1.30428 2.58282 0.51475 2.06363 -2.17772 0.10484 2.14668 3.01696 -1.38458 0.69557 -1.22982 0.65183 2.73197 2.26989 0.57043 -1.65197 0.42756 -1.27191 2.78888 0.00002 0.00003 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00004 0.00004 0.00043 0.00033 -0.00001 0.00021 0.00001 -0.00001 0.00139 0.00002 0.00004 -0.00017 0.00106 -0.00032 0.00011 0.00133 -0.00040 0.00005 -0.00125 0.00042 0.00016 0.00001 0.00005 0.00004 -0.00004 0.00002 0.00016 0.00119 0.00002 -0.00009 -0.00001 0.00158 -0.00151 0.00064 0.00001 0.00281 0.00068 0.00003 -0.00257 -0.00094 0.00032 -0.00028 -0.00035 0.00023 0.00079 0.00080 0.00026 0.00072 0.00017 -0.00085 0.00728 -0.00050 -0.00380 -0.00022 -0.00261 -0.00045 0.00058 -0.00006 0.00002 -0.00043 -0.00016 -0.00052 -0.00117 0.00119 0.00016 0.00056 0.00014 -0.00032 0.00038 0.00008 -0.00014 -0.00101 0.00002 0.00086 0.00015 0.00097 -0.00114 -0.00096 -0.00075 0.00077 0.00023 0.00174 -0.00006 0.00037 0.00029 -0.00007 0.00074 -0.00154 -0.00448 -0.00091 -0.00119 -0.00413 -0.00056 0.00098 0.00067 0.00104 0.00073 0.00004 -0.00060 -0.00291 -0.00356 0.00053 -0.00012 0.00265 0.00274 0.00025 0.00034 -0.00023 -0.00013 0.00231 0.00145 0.00266 0.00179 -0.00046 -0.00682 -0.00138 0.00217 0.00098 0.00152 -0.00057 -0.00068 -0.00086 -0.00097 0.00109 0.00309 0.00226 0.00105 0.00305 0.00222 -0.00264 -0.00162 -0.00363 -0.00260 0.00373 0.00392 -0.00035 0.00528 0.00547 0.00120 -0.00182 -0.00140 -0.00224 -0.00158 -0.00116 -0.00199 0.00004 0.00004 0.00043 0.00033 -0.00001 0.00021 0.00001 -0.00001 0.00139 0.00002 0.00004 -0.00017 0.00106 -0.00032 0.00010 0.00133 -0.00040 0.00005 -0.00125 0.00042 0.00016 0.00001 0.00005 0.00004 -0.00004 0.00002 0.00016 0.00119 0.00002 -0.00009 -0.00001 0.00158 -0.00151 0.00064 0.00001 0.00281 0.00068 0.00003 -0.00257 -0.00094 0.00032 -0.00028 -0.00035 0.00023 0.00079 0.00080 0.00026 0.00072 0.00017 -0.00084 0.00728 -0.00051 -0.00380 -0.00022 -0.00262 -0.00045 0.00058 -0.00006 0.00002 -0.00043 -0.00016 -0.00053 -0.00117 0.00119 0.00016 0.00056 0.00014 -0.00032 0.00037 0.00008 -0.00014 -0.00101 0.00002 0.00086 0.00015 0.00097 -0.00114 -0.00096 -0.00075 0.00077 0.00023 0.00174 -0.00006 0.00037 0.00029 -0.00007 0.00074 -0.00154 -0.00449 -0.00091 -0.00119 -0.00414 -0.00056 0.00098 0.00067 0.00104 0.00073 0.00004 -0.00060 -0.00291 -0.00356 0.00053 -0.00012 0.00265 0.00274 0.00025 0.00034 -0.00022 -0.00013 0.00231 0.00145 0.00266 0.00179 -0.00046 -0.00681 -0.00138 0.00217 0.00098 0.00152 -0.00057 -0.00067 -0.00086 -0.00097 0.00109 0.00309 0.00226 0.00105 0.00305 0.00222 -0.00264 -0.00162 -0.00363 -0.00260 0.00373 0.00391 -0.00034 0.00528 0.00546 0.00121 -0.00182 -0.00140 -0.00224 -0.00158 -0.00116 -0.00199 1.82332 1.85697 3.38414 3.40735 1.94282 2.88134 1.82400 1.85560 3.40175 1.82598 1.82581 3.43859 3.52203 1.96037 1.91141 2.83808 3.01512 1.85862 3.23808 3.34832 1.87311 1.82546 1.82515 1.85272 1.85752 1.84595 1.84783 3.24855 1.82454 1.87775 1.86214 2.15985 1.93969 2.86610 1.84077 2.00858 2.04892 2.07248 2.05268 1.42972 1.90810 1.90780 1.85195 1.83912 1.93197 1.82408 1.88049 1.91823 1.84706 1.69217 2.05105 1.95459 1.91363 1.84731 1.97271 1.80632 1.81831 1.82888 1.81717 1.87013 1.68911 1.67395 2.19742 1.79515 2.04841 1.83229 1.87427 2.96887 3.16633 3.11202 2.99699 3.04419 3.07650 3.02079 3.09228 3.02624 2.93421 3.33049 3.14184 3.21827 3.07884 3.21318 3.19526 3.00941 2.96764 3.02405 3.22019 2.78274 -1.51510 0.88986 -1.04978 0.93557 -2.94266 2.63152 -1.79989 0.35180 2.20357 -0.71044 -2.57091 -2.96030 1.46241 1.30135 -0.55912 2.54188 0.80454 -1.46000 3.08585 0.57731 -1.16003 1.33323 -0.67687 -0.69554 -2.70565 0.46632 -1.67222 2.47799 0.88160 -3.12918 -0.98364 2.98869 -1.39808 -1.24220 0.65422 0.72051 -1.67358 2.54071 -1.30323 2.58587 0.51697 2.06098 -2.17933 0.10122 2.14408 3.02069 -1.38066 0.69523 -1.22454 0.65729 2.73318 2.26807 0.56902 -1.65421 0.42598 -1.27306 2.78689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.012160 0.003098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.056329e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 614.8662212021 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) -0.0262800275 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964839 0.000000 0.982642 1.562431 0.000000 4.346676 5.167307 4.032460 0.000000 5.468901 5.898597 4.598548 4.009108 0.000000 2.967893 3.700515 2.155555 3.378136 3.590954 0.000000 4.228761 4.893754 4.849430 4.940031 8.231564 5.425008 0.000000 5.014800 5.746301 5.536927 4.983803 8.522937 5.818458 0.966254 0.000000 4.017302 4.913606 3.853548 1.028106 4.776035 3.289142 3.987758 3.997938 0.000000 3.351764 4.201812 3.405867 1.684911 5.178035 3.462200 3.352675 3.546221 1.037551 0.000000 4.700363 5.226401 5.437050 5.829935 9.068167 6.232868 0.966159 1.537875 4.906248 4.200239 0.000000 3.754808 4.698427 3.471368 1.663791 4.609514 2.525586 4.023771 4.084253 1.011422 1.637846 4.970408 0.000000 4.681940 5.102669 3.875261 3.425732 0.965210 3.211176 7.500531 7.841018 4.178013 4.437512 8.304713 4.104376 0.000000 3.928704 4.386185 3.049473 3.351263 1.549787 2.298892 6.918737 7.310529 3.896818 4.097444 7.714365 3.632548 0.983511 0.000000 5.211665 5.894497 4.745951 1.524629 3.180825 4.044119 6.401434 6.470359 2.552552 3.065185 7.258654 3.044589 2.703132 3.073475 0.000000 4.891648 5.498609 4.291839 2.056001 2.244308 3.575428 6.741917 6.923540 3.013113 3.426520 7.588261 3.266258 1.714180 2.178992 0.991126 0.000000 2.765706 3.302820 1.802920 3.749541 3.202376 0.981945 5.948905 6.440280 3.830031 3.860099 6.695241 3.242368 2.750661 1.771628 4.156302 3.508010 0.000000 3.287261 3.666794 2.342849 4.668361 3.539185 1.554091 6.615856 7.131987 4.728585 4.782395 7.325390 4.052699 3.284723 2.327733 5.011617 4.300245 0.965802 0.000000 2.763900 3.433573 3.228275 3.066854 6.059172 4.136081 2.789871 3.306297 2.536844 1.501147 3.401463 2.947060 5.201120 4.797900 4.222446 4.451913 4.332633 5.197402 0.000000 3.120926 3.803482 3.702310 3.658363 6.840842 4.532095 1.819718 2.393092 2.906143 1.975548 2.436336 3.191583 6.024113 5.546529 4.970791 5.258725 4.863004 5.664683 0.980397 0.000000 1.790578 2.460119 2.333587 3.374436 5.734777 3.599774 3.151590 3.830362 2.925780 1.985213 3.710961 3.071002 4.866671 4.342026 4.433973 4.446048 3.668412 4.468394 0.982978 1.555459 0.000000 2.817954 3.552642 3.117794 4.794764 6.858165 3.413716 2.831294 3.407057 3.980146 3.607818 3.403942 3.377712 6.270567 5.435431 6.136617 6.097549 3.964472 4.340018 3.456552 3.052528 3.050473 0.000000 3.182571 3.921785 3.644217 4.728694 7.312086 4.053700 1.863218 2.461666 3.815628 3.337881 2.466131 3.409664 6.666678 5.914372 6.161226 6.264750 4.617017 5.118917 3.047348 2.415744 2.882427 0.976820 0.000000 1.864071 2.575270 2.276385 4.616286 6.405673 3.109085 3.128563 3.854994 3.929986 3.409146 3.648566 3.421005 5.746963 4.909919 5.841681 5.707053 3.442889 3.853783 3.041924 2.845209 2.408033 0.977747 1.541431 0.000000 3.653391 4.569760 3.236863 3.130995 4.848861 1.799391 4.391496 4.555733 2.599538 2.971236 5.283778 1.595746 4.496634 3.763118 4.275726 4.210760 2.757164 3.268861 3.886115 3.959899 3.673271 2.696901 3.127910 2.906234 0.000000 4.573036 5.473572 4.143404 3.716246 5.298440 2.492155 4.894061 4.916200 3.197496 3.731262 5.785731 2.212355 5.093838 4.402140 4.800763 4.784547 3.473451 3.829294 4.735232 4.716915 4.594911 3.230462 3.649262 3.638925 0.965495 0.000000 3.234876 4.139807 3.045387 3.679966 5.605715 2.239805 3.687276 3.959763 2.968397 3.038807 4.516147 2.086151 5.156294 4.359816 4.955153 4.910393 3.083766 3.542324 3.606097 3.494180 3.325479 1.718426 2.213266 2.075133 0.993712 1.578865 0.000000 5.446230 6.043990 5.090681 2.063624 3.714317 4.749030 6.591567 6.685202 3.021551 3.295849 7.383335 3.698272 3.136164 3.614395 0.965986 1.561233 4.751770 5.634250 4.221525 5.037264 4.511241 6.614363 6.553917 6.245350 5.032451 5.628361 5.609699 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:.6923,-1.5477,-1.5717;.711,-2.0846,-2.3731;-.1457,-1.7644,-1.1063;-1.2145,1.8097,.4247;-4.415,-.5869,.1316;-1.0268,-1.5366,.8477;3.6464,1.0682,-.051;3.7653,1.7555,.6177;-.2308,1.6503,.6776;.3218,1.4807,-.184;4.4832,1.0295,-.5323;-.1596,.8048,1.2281;-3.7039,-.3623,-.4812;-2.9629,-.9677,-.2535;-2.6742,2.0747,.0734;-3.0934,1.205,-.1506;-1.5004,-1.9124,.074;-1.6852,-2.8332,.2995;1.1887,1.1636,-1.3678;2.0965,1.1798,-.998;1.0088,.2145,-1.55;2.378,-1.3557,.6783;2.8876,-.5414,.5012;1.9134,-1.5341,-.1633;.0959,-.6152,1.91;.1177,-.6465,2.8747;.9904,-.8991,1.5835;-2.7269,2.6073,-.7308; 1.0075267 0.5152606 0.4437212 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-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 -688.771603133118 -688.771603133 1 6.863591690648e+02 -2.843612497711e+03 8.536302286849e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.77D+01 1.04D+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= 1.10D+00 1.35D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.10D-02 1.15D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.08D-05 5.52D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.99D-08 1.72D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.93D-11 4.27D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.98D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.937 0.679 95.256 -0.679 0.363 92.997 93.037 1.334 88.796 -0.877 0.733 87.997 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8267.200S Tue Aug 1 13:29:56 2023 -19.17394 -19.14771 -19.14250 -19.13826 -19.13616 -19.13419 -19.13010 -19.12788 -19.12116 -1.07879 -1.03795 -1.03535 -1.02900 -1.02611 -1.01916 -1.01261 -1.00808 -1.00344 -0.57883 -0.57007 -0.55738 -0.54932 -0.54530 -0.54380 -0.54195 -0.53712 -0.53552 -0.52682 -0.45495 -0.44311 -0.43279 -0.41562 -0.40486 -0.40197 -0.39923 -0.39106 -0.37722 -0.34667 -0.34233 -0.33748 -0.33623 -0.33446 -0.33112 -0.32809 -0.32358 0.00086 0.02626 0.04252 0.05024 0.05971 0.08186 0.08814 0.09867 0.10147 0.10605 0.11805 0.12746 0.13285 0.13533 0.14386 0.14909 0.15317 0.15767 0.16526 0.16791 0.17655 0.18391 0.19540 0.20032 0.20754 0.21440 0.21604 0.22377 0.22415 0.22765 0.23484 0.23720 0.24881 0.25268 0.25790 0.26611 0.27095 0.27262 0.27699 0.28240 0.28470 0.29010 0.29831 0.31005 0.31202 0.34619 0.34974 0.36075 0.36855 0.39205 0.42676 0.43570 0.45874 0.46407 0.48631 0.48927 0.50190 0.51531 0.52280 0.53026 0.54051 0.54888 0.56072 0.56953 0.57880 0.58767 0.60506 0.61260 0.62937 0.63178 0.65364 0.66235 0.67570 0.68978 0.89753 0.92217 0.93198 0.95056 0.95178 0.96892 0.97538 0.99264 1.00703 1.00832 1.02143 1.03678 1.04086 1.04501 1.05114 1.05767 1.06319 1.06430 1.07055 1.07487 1.08222 1.10068 1.10953 1.11455 1.13318 1.13768 1.14941 1.20383 1.21057 1.23642 1.25265 1.26528 1.27051 1.27454 1.28506 1.30932 1.31256 1.32204 1.33280 1.34527 1.36147 1.37608 1.40042 1.40659 1.41309 1.43282 1.44596 1.44998 1.46892 1.50515 1.52255 1.52547 1.55922 1.56760 1.58126 1.58523 1.59119 1.60975 1.62315 1.63267 1.65038 1.67493 1.68526 1.71203 1.72847 1.73622 1.75093 1.76845 1.77684 1.80618 1.82171 1.87978 1.88724 1.97282 2.00669 2.01631 2.03336 2.03865 2.05970 2.10383 2.13616 2.15326 2.20480 2.24816 2.27536 2.29482 2.31991 2.35903 2.37413 2.38484 2.43668 2.45027 2.46004 2.52157 2.55803 2.56403 2.57106 2.59292 2.59826 2.62386 2.68467 2.70046 2.70917 2.72761 2.73219 2.76210 2.76473 2.79115 2.80306 2.85327 2.87396 2.91983 3.07581 3.08286 3.09146 3.09833 3.10421 3.10918 3.12022 3.12801 3.13489 3.14301 3.15231 3.16290 3.17182 3.17822 3.19845 3.20978 3.27236 3.28166 3.29316 3.29917 3.31132 3.31382 3.31818 3.32886 3.34935 3.35412 3.51671 3.64375 3.67779 3.69053 3.69888 3.70840 3.72056 3.74560 3.76328 3.86388 3.87693 3.89423 3.89800 3.91251 3.91414 3.92375 3.93167 3.94534 3.95051 4.95872 4.97975 4.98492 4.99720 5.00291 5.01902 5.03538 5.08748 5.14587 5.37323 5.38824 5.39738 5.41443 5.42257 5.44237 5.46659 5.49461 5.60335 5.63683 5.64876 5.65250 5.65872 5.66254 5.67301 5.73090 5.76403 5.77369 49.85644 49.86485 49.87706 49.89909 49.90905 49.92295 49.92506 49.93419 49.98023 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 -0.749645 0.365141 0.386257 0.553541 0.324874 0.391949 -0.665055 0.325576 -0.684153 0.484122 0.341884 0.468594 -0.749204 0.423578 -0.753592 0.449585 -0.701109 0.338521 -0.733452 0.402308 0.393947 -0.708557 0.392325 0.347476 -0.736946 0.362009 0.402641 0.327383 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 0.001754 0.002406 0.822104 -0.000751 0.023376 0.029361 0.062802 0.031243 0.027705 1.00000 9.60578662e-01 -6.20592790e-01 8.35584320e-01 1.00937489e+02 6.79474056e-01 9.52564699e+01 -6.79425812e-01 3.63127191e-01 9.29967794e+01 -15.4268 -0.0011 0.0001 0.0008 7.6198 12.4035 17.1121 37.3653 50.1755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9304 36.6394 50.0262 58.9745 63.8964 79.9272 92.2989 104.3286 111.9224 158.8335 169.5621 177.9579 200.2606 210.0881 218.7322 221.0242 235.6688 236.9386 245.9930 249.2090 257.6162 263.5334 280.1104 287.8007 313.7713 318.4733 325.8527 340.8245 369.3117 414.5836 447.8950 458.4903 507.3392 513.1059 522.6048 585.5820 624.6769 648.3147 701.3265 720.2412 739.2327 751.5357 784.0348 841.7638 876.2580 930.1247 944.9272 1035.0237 1334.6056 1591.1876 1592.7984 1603.4034 1607.9651 1614.6130 1629.3116 1640.7433 1661.6015 1711.8133 1736.7570 2383.0838 2592.8445 2914.3933 3216.3756 3268.7042 3413.7632 3420.5878 3456.1739 3495.4188 3507.1621 3552.9498 3586.7842 3776.7525 3815.7626 3824.1457 3826.1878 3828.9714 3835.4237 3858.0739 5.1911 5.4894 3.9210 4.9462 6.3272 6.0632 5.9780 6.4968 6.1676 2.7676 2.8758 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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 -688.7716031 8.935E-10 1.736E-5 0.2324686 0.254898 -688.5167051 -688.5157609 -688.5897787 0.6407686,7.0292015,-7.6699701,-11.1951422,-9.3698551,6.3166693 C01 [X(H19O9)] -0.7868723 0.4952903 -1.0684416 -1.0186243 0.0200205 0.0499279 0.0564871 -0.9217524 -0.0514499 0.0554506 -0.0296496 -1.0456846 0.4058604 0.0323614 0.0151115 -0.0221644 0.28207 0.0114637 0.0148288 -0.0193236 0.4155541 0.8256159 -0.0939842 -0.271814 -0.0722095 0.3176027 0.0418011 -0.284377 0.054118 0.5947389 1.2720699 -0.4893853 0.3806092 -0.5088089 0.6845184 -0.2073182 0.3970678 -0.2165473 0.500147 0.3811411 -0.0027879 0.0033638 0.0122865 0.4233879 -0.0261661 0.0586888 -0.0371065 0.2943499 0.4141868 -0.0495467 -0.0017924 -0.0677547 0.9526924 -0.1334933 0.0058514 -0.1240232 0.3487949 -0.7926131 0.0682665 -0.0721599 0.0817861 -0.8238835 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-0.000001455 -0.000003525 -0.000015615 -0.000001621 0.000007839 -0.000008744 0.000016659 0.000008543 -0.000000212 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7213,-1.5499,.2851;-2.2115,-2.3249,.585;-.9285,-1.8838,-.1899;1.8785,.8229,.8371;3.6115,-2.6043,-.3134;.5691,-1.1623,-1.5621;-2.7483,2.5392,.6114;-2.3628,3.4188,.5046;1.0551,1.3448,.5107;.2268,1.0627,1.0683;-3.6438,2.6887,.9418;.8517,1.0853,-.4455;2.8817,-2.406,.2864;2.087,-2.3271,-.2876;3.1194,.0804,1.32;3.0704,-.8468,.9732;.5739,-2.0627,-1.1704;.4534,-2.6727,-1.9095;-1.036,.6719,1.7795;-1.6876,1.3365,1.4715;-1.3076,-.1664,1.3438;-2.3473,.6061,-1.418;-2.5312,1.3332,-.7921;-2.297,-.1892,-.8514;.3124,.5928,-1.8643;.6033,1.0825,-2.6439;-.6756,.6834,-1.8085;3.1016,.0027,2.2827; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7213,-1.5499,.2851;-2.2115,-2.3249,.585;-.9285,-1.8838,-.1899;1.8785,.8229,.8371;3.6115,-2.6043,-.3134;.5691,-1.1623,-1.5621;-2.7483,2.5392,.6114;-2.3628,3.4188,.5046;1.0551,1.3448,.5107;.2268,1.0627,1.0683;-3.6438,2.6887,.9418;.8517,1.0853,-.4455;2.8817,-2.406,.2863;2.087,-2.3271,-.2876;3.1194,.0804,1.32;3.0704,-.8468,.9732;.5739,-2.0627,-1.1704;.4534,-2.6727,-1.9095;-1.036,.6719,1.7795;-1.6876,1.3365,1.4715;-1.3076,-.1664,1.3438;-2.3473,.6061,-1.418;-2.5312,1.3332,-.7921;-2.297,-.1892,-.8514;.3124,.5928,-1.8643;.6033,1.0825,-2.6439;-.6756,.6834,-1.8085;3.1016,.0027,2.2827; 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/ CONF27 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 45 614.8662212021 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) -0.0262800275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964839 0.000000 0.982642 1.562431 0.000000 4.346676 5.167307 4.032460 0.000000 5.468901 5.898597 4.598548 4.009108 0.000000 2.967893 3.700515 2.155555 3.378136 3.590954 0.000000 4.228761 4.893754 4.849430 4.940031 8.231564 5.425008 0.000000 5.014800 5.746301 5.536927 4.983803 8.522937 5.818458 0.966254 0.000000 4.017302 4.913606 3.853548 1.028106 4.776035 3.289142 3.987758 3.997938 0.000000 3.351764 4.201812 3.405867 1.684911 5.178035 3.462200 3.352675 3.546221 1.037551 0.000000 4.700363 5.226401 5.437050 5.829935 9.068167 6.232868 0.966159 1.537875 4.906248 4.200239 0.000000 3.754808 4.698427 3.471368 1.663791 4.609514 2.525586 4.023771 4.084253 1.011422 1.637846 4.970408 0.000000 4.681940 5.102669 3.875261 3.425732 0.965210 3.211176 7.500531 7.841018 4.178013 4.437512 8.304713 4.104376 0.000000 3.928704 4.386185 3.049473 3.351263 1.549787 2.298892 6.918737 7.310529 3.896818 4.097444 7.714365 3.632548 0.983511 0.000000 5.211665 5.894497 4.745951 1.524629 3.180825 4.044119 6.401434 6.470359 2.552552 3.065185 7.258654 3.044589 2.703132 3.073475 0.000000 4.891648 5.498609 4.291839 2.056001 2.244308 3.575428 6.741917 6.923540 3.013113 3.426520 7.588261 3.266258 1.714180 2.178992 0.991126 0.000000 2.765706 3.302820 1.802920 3.749541 3.202376 0.981945 5.948905 6.440280 3.830031 3.860099 6.695241 3.242368 2.750661 1.771628 4.156302 3.508010 0.000000 3.287261 3.666794 2.342849 4.668361 3.539185 1.554091 6.615856 7.131987 4.728585 4.782395 7.325390 4.052699 3.284723 2.327733 5.011617 4.300245 0.965802 0.000000 2.763900 3.433573 3.228275 3.066854 6.059172 4.136081 2.789871 3.306297 2.536844 1.501147 3.401463 2.947060 5.201120 4.797900 4.222446 4.451913 4.332633 5.197402 0.000000 3.120926 3.803482 3.702310 3.658363 6.840842 4.532095 1.819718 2.393092 2.906143 1.975548 2.436336 3.191583 6.024113 5.546529 4.970791 5.258725 4.863004 5.664683 0.980397 0.000000 1.790578 2.460119 2.333587 3.374436 5.734777 3.599774 3.151590 3.830362 2.925780 1.985213 3.710961 3.071002 4.866671 4.342026 4.433973 4.446048 3.668412 4.468394 0.982978 1.555459 0.000000 2.817954 3.552642 3.117794 4.794764 6.858165 3.413716 2.831294 3.407057 3.980146 3.607818 3.403942 3.377712 6.270567 5.435431 6.136617 6.097549 3.964472 4.340018 3.456552 3.052528 3.050473 0.000000 3.182571 3.921785 3.644217 4.728694 7.312086 4.053700 1.863218 2.461666 3.815628 3.337881 2.466131 3.409664 6.666678 5.914372 6.161226 6.264750 4.617017 5.118917 3.047348 2.415744 2.882427 0.976820 0.000000 1.864071 2.575270 2.276385 4.616286 6.405673 3.109085 3.128563 3.854994 3.929986 3.409146 3.648566 3.421005 5.746963 4.909919 5.841681 5.707053 3.442889 3.853783 3.041924 2.845209 2.408033 0.977747 1.541431 0.000000 3.653391 4.569760 3.236863 3.130995 4.848861 1.799391 4.391496 4.555733 2.599538 2.971236 5.283778 1.595746 4.496634 3.763118 4.275726 4.210760 2.757164 3.268861 3.886115 3.959899 3.673271 2.696901 3.127910 2.906234 0.000000 4.573036 5.473572 4.143404 3.716246 5.298440 2.492155 4.894061 4.916200 3.197496 3.731262 5.785731 2.212355 5.093838 4.402140 4.800763 4.784547 3.473451 3.829294 4.735232 4.716915 4.594911 3.230462 3.649262 3.638925 0.965495 0.000000 3.234876 4.139807 3.045387 3.679966 5.605715 2.239805 3.687276 3.959763 2.968397 3.038807 4.516147 2.086151 5.156294 4.359816 4.955153 4.910393 3.083766 3.542324 3.606097 3.494180 3.325479 1.718426 2.213266 2.075133 0.993712 1.578865 0.000000 5.446230 6.043990 5.090681 2.063624 3.714317 4.749030 6.591567 6.685202 3.021551 3.295849 7.383335 3.698272 3.136164 3.614395 0.965986 1.561233 4.751770 5.634250 4.221525 5.037264 4.511241 6.614363 6.553917 6.245350 5.032451 5.628361 5.609699 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:.6923,-1.5477,-1.5717;.711,-2.0846,-2.3731;-.1457,-1.7644,-1.1063;-1.2145,1.8097,.4247;-4.415,-.5869,.1316;-1.0268,-1.5366,.8477;3.6464,1.0682,-.051;3.7653,1.7555,.6177;-.2308,1.6503,.6776;.3218,1.4807,-.184;4.4832,1.0295,-.5323;-.1596,.8048,1.2281;-3.7039,-.3623,-.4812;-2.9629,-.9677,-.2535;-2.6742,2.0747,.0734;-3.0934,1.205,-.1506;-1.5004,-1.9124,.074;-1.6852,-2.8332,.2995;1.1887,1.1636,-1.3678;2.0965,1.1798,-.998;1.0088,.2145,-1.55;2.378,-1.3557,.6783;2.8876,-.5414,.5012;1.9134,-1.5341,-.1633;.0959,-.6152,1.91;.1177,-.6465,2.8747;.9904,-.8991,1.5835;-2.7269,2.6073,-.7308; 1.0075267 0.5152606 0.4437212 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-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 -688.771603133120 -688.771603133 1 6.863591665516e+02 -2.843612497287e+03 8.536302307741e+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. PT148.100S Tue Aug 1 13:30:15 2023 -19.17394 -19.14771 -19.14250 -19.13826 -19.13616 -19.13419 -19.13010 -19.12788 -19.12116 -1.07879 -1.03795 -1.03535 -1.02900 -1.02611 -1.01916 -1.01261 -1.00808 -1.00344 -0.57883 -0.57007 -0.55738 -0.54932 -0.54530 -0.54380 -0.54195 -0.53712 -0.53552 -0.52682 -0.45495 -0.44311 -0.43279 -0.41562 -0.40486 -0.40197 -0.39923 -0.39106 -0.37722 -0.34667 -0.34233 -0.33748 -0.33623 -0.33446 -0.33112 -0.32809 -0.32358 0.00086 0.02626 0.04252 0.05024 0.05971 0.08186 0.08814 0.09867 0.10147 0.10605 0.11805 0.12746 0.13285 0.13533 0.14386 0.14909 0.15317 0.15767 0.16526 0.16791 0.17655 0.18391 0.19540 0.20032 0.20754 0.21440 0.21604 0.22377 0.22415 0.22765 0.23484 0.23720 0.24881 0.25268 0.25790 0.26611 0.27095 0.27262 0.27699 0.28240 0.28470 0.29010 0.29831 0.31005 0.31202 0.34619 0.34974 0.36075 0.36855 0.39205 0.42676 0.43570 0.45874 0.46407 0.48631 0.48927 0.50190 0.51531 0.52280 0.53026 0.54051 0.54888 0.56072 0.56953 0.57880 0.58767 0.60506 0.61260 0.62937 0.63178 0.65364 0.66235 0.67570 0.68978 0.89753 0.92217 0.93198 0.95056 0.95178 0.96892 0.97538 0.99264 1.00703 1.00832 1.02143 1.03678 1.04086 1.04501 1.05114 1.05767 1.06319 1.06430 1.07055 1.07487 1.08222 1.10068 1.10953 1.11455 1.13318 1.13768 1.14941 1.20383 1.21057 1.23642 1.25265 1.26528 1.27051 1.27454 1.28506 1.30932 1.31256 1.32204 1.33280 1.34527 1.36147 1.37608 1.40042 1.40659 1.41309 1.43282 1.44596 1.44998 1.46892 1.50515 1.52255 1.52547 1.55922 1.56760 1.58126 1.58523 1.59119 1.60975 1.62315 1.63267 1.65038 1.67493 1.68526 1.71203 1.72847 1.73622 1.75093 1.76845 1.77684 1.80618 1.82171 1.87978 1.88724 1.97282 2.00669 2.01631 2.03336 2.03865 2.05970 2.10383 2.13616 2.15326 2.20480 2.24816 2.27536 2.29482 2.31991 2.35903 2.37413 2.38484 2.43668 2.45027 2.46004 2.52157 2.55803 2.56403 2.57106 2.59292 2.59826 2.62386 2.68467 2.70046 2.70917 2.72761 2.73219 2.76210 2.76473 2.79115 2.80306 2.85327 2.87396 2.91983 3.07581 3.08286 3.09146 3.09833 3.10421 3.10918 3.12022 3.12801 3.13489 3.14301 3.15231 3.16290 3.17182 3.17822 3.19845 3.20978 3.27236 3.28166 3.29316 3.29917 3.31132 3.31382 3.31818 3.32886 3.34935 3.35412 3.51671 3.64375 3.67779 3.69053 3.69888 3.70840 3.72056 3.74560 3.76328 3.86388 3.87693 3.89423 3.89800 3.91251 3.91414 3.92375 3.93167 3.94534 3.95051 4.95872 4.97975 4.98492 4.99720 5.00291 5.01902 5.03538 5.08748 5.14587 5.37323 5.38824 5.39738 5.41443 5.42257 5.44237 5.46659 5.49461 5.60335 5.63683 5.64876 5.65250 5.65872 5.66254 5.67301 5.73090 5.76403 5.77369 49.85644 49.86485 49.87706 49.89909 49.90905 49.92295 49.92506 49.93419 49.98023 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 -0.749644 0.365141 0.386257 0.553541 0.324874 0.391949 -0.665055 0.325576 -0.684153 0.484122 0.341884 0.468594 -0.749204 0.423578 -0.753592 0.449585 -0.701109 0.338521 -0.733453 0.402308 0.393947 -0.708558 0.392325 0.347476 -0.736946 0.362009 0.402641 0.327383 1.00000 2.4415 -1.5774 2.1238 3.6000 -22.7084 -44.1460 -47.3521 18.4727 -5.7780 1.3708 15.3605 -6.0772 -9.2833 18.4727 -5.7780 1.3708 88.7264 -25.1399 25.9558 -17.4718 47.0577 4.8707 9.7296 -23.0276 -18.0745 35.0627 -1003.8526 -641.1569 -292.7353 322.5570 -145.5621 90.7006 -1.5493 -7.6999 32.1345 -348.8675 -383.5167 -170.5961 -26.1386 23.5472 -9.9902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF27water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7716031 RMSD=1.277e-09 Dipole=-0.7868721,0.4952906,-1.0684415 Quadrupole=0.6407695,7.0292022,-7.6699717,-11.1951413,-9.3698567,6.3166702 PG=C01 [X(H19O9)] 0 -1.7212759421 -1.5499364952 0.2851179875 0 -2.2115382068 -2.3249353982 0.5850086974 0 -0.9285335085 -1.8838285262 -0.1899204447 0 1.8785102337 0.822924414 0.8370800409 0 3.6115433987 -2.6043161386 -0.3133833577 0 0.5691226941 -1.1623290683 -1.5621021338 0 -2.7482907123 2.5392219859 0.6113754083 0 -2.3628475346 3.4188102247 0.5045782703 0 1.0550672501 1.3448446786 0.5106723426 0 0.2268499282 1.0626769057 1.0683017238 0 -3.6438124945 2.6887043292 0.941766683 0 0.8516984209 1.0853211703 -0.4454982511 0 2.8817376946 -2.4059877361 0.2863500379 0 2.0869704552 -2.3270936287 -0.2875958147 0 3.1194439479 0.0803777735 1.3199880336 0 3.070423906 -0.8467941972 0.973172698 0 0.5738686174 -2.0627432451 -1.1703788433 0 0.4534300574 -2.6726773092 -1.9094650006 0 -1.0360390289 0.671861244 1.7795094742 0 -1.6876297639 1.3365003744 1.4715102077 0 -1.3075917779 -0.1664045916 1.3438318351 0 -2.3472869662 0.6060722753 -1.4179973973 0 -2.5312322909 1.3331567835 -0.7921470838 0 -2.296959486 -0.1892126835 -0.8514476838 0 0.3123954388 0.5928273747 -1.8643026291 0 0.6033244219 1.0825434246 -2.6438656337 0 -0.6756078242 0.683382861 -1.8085116382 0 3.1016323927 0.0027107562 2.2826818899 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:-1.7213,-1.5499,.2851;-2.2115,-2.3249,.585;-.9285,-1.8838,-.1899;1.8785,.8229,.8371;3.6115,-2.6043,-.3134;.5691,-1.1623,-1.5621;-2.7483,2.5392,.6114;-2.3628,3.4188,.5046;1.0551,1.3448,.5107;.2268,1.0627,1.0683;-3.6438,2.6887,.9418;.8517,1.0853,-.4455;2.8817,-2.406,.2863;2.087,-2.3271,-.2876;3.1194,.0804,1.32;3.0704,-.8468,.9732;.5739,-2.0627,-1.1704;.4534,-2.6727,-1.9095;-1.036,.6719,1.7795;-1.6876,1.3365,1.4715;-1.3076,-.1664,1.3438;-2.3473,.6061,-1.418;-2.5312,1.3332,-.7921;-2.297,-.1892,-.8514;.3124,.5928,-1.8643;.6033,1.0825,-2.6439;-.6756,.6834,-1.8085;3.1016,.0027,2.2827; 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/ CONF27 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 45 614.8662212021 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) -0.0262800275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964839 0.000000 0.982642 1.562431 0.000000 4.346676 5.167307 4.032460 0.000000 5.468901 5.898597 4.598548 4.009108 0.000000 2.967893 3.700515 2.155555 3.378136 3.590954 0.000000 4.228761 4.893754 4.849430 4.940031 8.231564 5.425008 0.000000 5.014800 5.746301 5.536927 4.983803 8.522937 5.818458 0.966254 0.000000 4.017302 4.913606 3.853548 1.028106 4.776035 3.289142 3.987758 3.997938 0.000000 3.351764 4.201812 3.405867 1.684911 5.178035 3.462200 3.352675 3.546221 1.037551 0.000000 4.700363 5.226401 5.437050 5.829935 9.068167 6.232868 0.966159 1.537875 4.906248 4.200239 0.000000 3.754808 4.698427 3.471368 1.663791 4.609514 2.525586 4.023771 4.084253 1.011422 1.637846 4.970408 0.000000 4.681940 5.102669 3.875261 3.425732 0.965210 3.211176 7.500531 7.841018 4.178013 4.437512 8.304713 4.104376 0.000000 3.928704 4.386185 3.049473 3.351263 1.549787 2.298892 6.918737 7.310529 3.896818 4.097444 7.714365 3.632548 0.983511 0.000000 5.211665 5.894497 4.745951 1.524629 3.180825 4.044119 6.401434 6.470359 2.552552 3.065185 7.258654 3.044589 2.703132 3.073475 0.000000 4.891648 5.498609 4.291839 2.056001 2.244308 3.575428 6.741917 6.923540 3.013113 3.426520 7.588261 3.266258 1.714180 2.178992 0.991126 0.000000 2.765706 3.302820 1.802920 3.749541 3.202376 0.981945 5.948905 6.440280 3.830031 3.860099 6.695241 3.242368 2.750661 1.771628 4.156302 3.508010 0.000000 3.287261 3.666794 2.342849 4.668361 3.539185 1.554091 6.615856 7.131987 4.728585 4.782395 7.325390 4.052699 3.284723 2.327733 5.011617 4.300245 0.965802 0.000000 2.763900 3.433573 3.228275 3.066854 6.059172 4.136081 2.789871 3.306297 2.536844 1.501147 3.401463 2.947060 5.201120 4.797900 4.222446 4.451913 4.332633 5.197402 0.000000 3.120926 3.803482 3.702310 3.658363 6.840842 4.532095 1.819718 2.393092 2.906143 1.975548 2.436336 3.191583 6.024113 5.546529 4.970791 5.258725 4.863004 5.664683 0.980397 0.000000 1.790578 2.460119 2.333587 3.374436 5.734777 3.599774 3.151590 3.830362 2.925780 1.985213 3.710961 3.071002 4.866671 4.342026 4.433973 4.446048 3.668412 4.468394 0.982978 1.555459 0.000000 2.817954 3.552642 3.117794 4.794764 6.858165 3.413716 2.831294 3.407057 3.980146 3.607818 3.403942 3.377712 6.270567 5.435431 6.136617 6.097549 3.964472 4.340018 3.456552 3.052528 3.050473 0.000000 3.182571 3.921785 3.644217 4.728694 7.312086 4.053700 1.863218 2.461666 3.815628 3.337881 2.466131 3.409664 6.666678 5.914372 6.161226 6.264750 4.617017 5.118917 3.047348 2.415744 2.882427 0.976820 0.000000 1.864071 2.575270 2.276385 4.616286 6.405673 3.109085 3.128563 3.854994 3.929986 3.409146 3.648566 3.421005 5.746963 4.909919 5.841681 5.707053 3.442889 3.853783 3.041924 2.845209 2.408033 0.977747 1.541431 0.000000 3.653391 4.569760 3.236863 3.130995 4.848861 1.799391 4.391496 4.555733 2.599538 2.971236 5.283778 1.595746 4.496634 3.763118 4.275726 4.210760 2.757164 3.268861 3.886115 3.959899 3.673271 2.696901 3.127910 2.906234 0.000000 4.573036 5.473572 4.143404 3.716246 5.298440 2.492155 4.894061 4.916200 3.197496 3.731262 5.785731 2.212355 5.093838 4.402140 4.800763 4.784547 3.473451 3.829294 4.735232 4.716915 4.594911 3.230462 3.649262 3.638925 0.965495 0.000000 3.234876 4.139807 3.045387 3.679966 5.605715 2.239805 3.687276 3.959763 2.968397 3.038807 4.516147 2.086151 5.156294 4.359816 4.955153 4.910393 3.083766 3.542324 3.606097 3.494180 3.325479 1.718426 2.213266 2.075133 0.993712 1.578865 0.000000 5.446230 6.043990 5.090681 2.063624 3.714317 4.749030 6.591567 6.685202 3.021551 3.295849 7.383335 3.698272 3.136164 3.614395 0.965986 1.561233 4.751770 5.634250 4.221525 5.037264 4.511241 6.614363 6.553917 6.245350 5.032451 5.628361 5.609699 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:.6923,-1.5477,-1.5717;.711,-2.0846,-2.3731;-.1457,-1.7644,-1.1063;-1.2145,1.8097,.4247;-4.415,-.5869,.1316;-1.0268,-1.5366,.8477;3.6464,1.0682,-.051;3.7653,1.7555,.6177;-.2308,1.6503,.6776;.3218,1.4807,-.184;4.4832,1.0295,-.5323;-.1596,.8048,1.2281;-3.7039,-.3623,-.4812;-2.9629,-.9677,-.2535;-2.6742,2.0747,.0734;-3.0934,1.205,-.1506;-1.5004,-1.9124,.074;-1.6852,-2.8332,.2995;1.1887,1.1636,-1.3678;2.0965,1.1798,-.998;1.0088,.2145,-1.55;2.378,-1.3557,.6783;2.8876,-.5414,.5012;1.9134,-1.5341,-.1633;.0959,-.6152,1.91;.1177,-.6465,2.8747;.9904,-.8991,1.5835;-2.7269,2.6073,-.7308; 1.0075267 0.5152606 0.4437212 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-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 -688.771603133120 -688.771603133 1 6.863591665516e+02 -2.843612497287e+03 8.536302307741e+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. PT1883.100S Tue Aug 1 13:34:43 2023 -19.17394 -19.14771 -19.14250 -19.13826 -19.13616 -19.13419 -19.13010 -19.12788 -19.12116 -1.07879 -1.03795 -1.03535 -1.02900 -1.02611 -1.01916 -1.01261 -1.00808 -1.00344 -0.57883 -0.57007 -0.55738 -0.54932 -0.54530 -0.54380 -0.54195 -0.53712 -0.53552 -0.52682 -0.45495 -0.44311 -0.43279 -0.41562 -0.40486 -0.40197 -0.39923 -0.39106 -0.37722 -0.34667 -0.34233 -0.33748 -0.33623 -0.33446 -0.33112 -0.32809 -0.32358 0.00086 0.02626 0.04252 0.05024 0.05971 0.08186 0.08814 0.09867 0.10147 0.10605 0.11805 0.12746 0.13285 0.13533 0.14386 0.14909 0.15317 0.15767 0.16526 0.16791 0.17655 0.18391 0.19540 0.20032 0.20754 0.21440 0.21604 0.22377 0.22415 0.22765 0.23484 0.23720 0.24881 0.25268 0.25790 0.26611 0.27095 0.27262 0.27699 0.28240 0.28470 0.29010 0.29831 0.31005 0.31202 0.34619 0.34974 0.36075 0.36855 0.39205 0.42676 0.43570 0.45874 0.46407 0.48631 0.48927 0.50190 0.51531 0.52280 0.53026 0.54051 0.54888 0.56072 0.56953 0.57880 0.58767 0.60506 0.61260 0.62937 0.63178 0.65364 0.66235 0.67570 0.68978 0.89753 0.92217 0.93198 0.95056 0.95178 0.96892 0.97538 0.99264 1.00703 1.00832 1.02143 1.03678 1.04086 1.04501 1.05114 1.05767 1.06319 1.06430 1.07055 1.07487 1.08222 1.10068 1.10953 1.11455 1.13318 1.13768 1.14941 1.20383 1.21057 1.23642 1.25265 1.26528 1.27051 1.27454 1.28506 1.30932 1.31256 1.32204 1.33280 1.34527 1.36147 1.37608 1.40042 1.40659 1.41309 1.43282 1.44596 1.44998 1.46892 1.50515 1.52255 1.52547 1.55922 1.56760 1.58126 1.58523 1.59119 1.60975 1.62315 1.63267 1.65038 1.67493 1.68526 1.71203 1.72847 1.73622 1.75093 1.76845 1.77684 1.80618 1.82171 1.87978 1.88724 1.97282 2.00669 2.01631 2.03336 2.03865 2.05970 2.10383 2.13616 2.15326 2.20480 2.24816 2.27536 2.29482 2.31991 2.35903 2.37413 2.38484 2.43668 2.45027 2.46004 2.52157 2.55803 2.56403 2.57106 2.59292 2.59826 2.62386 2.68467 2.70046 2.70917 2.72761 2.73219 2.76210 2.76473 2.79115 2.80306 2.85327 2.87396 2.91983 3.07581 3.08286 3.09146 3.09833 3.10421 3.10918 3.12022 3.12801 3.13489 3.14301 3.15231 3.16290 3.17182 3.17822 3.19845 3.20978 3.27236 3.28166 3.29316 3.29917 3.31132 3.31382 3.31818 3.32886 3.34935 3.35412 3.51671 3.64375 3.67779 3.69053 3.69888 3.70840 3.72056 3.74560 3.76328 3.86388 3.87693 3.89423 3.89800 3.91251 3.91414 3.92375 3.93167 3.94534 3.95051 4.95872 4.97975 4.98492 4.99720 5.00291 5.01902 5.03538 5.08748 5.14587 5.37323 5.38824 5.39738 5.41443 5.42257 5.44237 5.46659 5.49461 5.60335 5.63683 5.64876 5.65250 5.65872 5.66254 5.67301 5.73090 5.76403 5.77369 49.85644 49.86485 49.87706 49.89909 49.90905 49.92295 49.92506 49.93419 49.98023 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 -0.749644 0.365141 0.386257 0.553541 0.324874 0.391949 -0.665055 0.325576 -0.684153 0.484122 0.341884 0.468594 -0.749204 0.423578 -0.753592 0.449585 -0.701109 0.338521 -0.733453 0.402308 0.393947 -0.708558 0.392325 0.347476 -0.736946 0.362009 0.402641 0.327383 1.00000 2.4415 -1.5774 2.1238 3.6000 -22.7084 -44.1460 -47.3521 18.4727 -5.7780 1.3708 15.3605 -6.0772 -9.2833 18.4727 -5.7780 1.3708 88.7264 -25.1399 25.9558 -17.4718 47.0577 4.8707 9.7296 -23.0276 -18.0745 35.0627 -1003.8526 -641.1569 -292.7353 322.5570 -145.5621 90.7006 -1.5493 -7.6999 32.1345 -348.8675 -383.5167 -170.5961 -26.1386 23.5472 -9.9902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF27 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7716031 RMSD=1.277e-09 Dipole=-0.7868721,0.4952906,-1.0684415 Quadrupole=0.6407695,7.0292022,-7.6699717,-11.1951413,-9.3698567,6.3166702 PG=C01 [X(H19O9)] 0 -1.7212759421 -1.5499364952 0.2851179875 0 -2.2115382068 -2.3249353982 0.5850086974 0 -0.9285335085 -1.8838285262 -0.1899204447 0 1.8785102337 0.822924414 0.8370800409 0 3.6115433987 -2.6043161386 -0.3133833577 0 0.5691226941 -1.1623290683 -1.5621021338 0 -2.7482907123 2.5392219859 0.6113754083 0 -2.3628475346 3.4188102247 0.5045782703 0 1.0550672501 1.3448446786 0.5106723426 0 0.2268499282 1.0626769057 1.0683017238 0 -3.6438124945 2.6887043292 0.941766683 0 0.8516984209 1.0853211703 -0.4454982511 0 2.8817376946 -2.4059877361 0.2863500379 0 2.0869704552 -2.3270936287 -0.2875958147 0 3.1194439479 0.0803777735 1.3199880336 0 3.070423906 -0.8467941972 0.973172698 0 0.5738686174 -2.0627432451 -1.1703788433 0 0.4534300574 -2.6726773092 -1.9094650006 0 -1.0360390289 0.671861244 1.7795094742 0 -1.6876297639 1.3365003744 1.4715102077 0 -1.3075917779 -0.1664045916 1.3438318351 0 -2.3472869662 0.6060722753 -1.4179973973 0 -2.5312322909 1.3331567835 -0.7921470838 0 -2.296959486 -0.1892126835 -0.8514476838 0 0.3123954388 0.5928273747 -1.8643026291 0 0.6033244219 1.0825434246 -2.6438656337 0 -0.6756078242 0.683382861 -1.8085116382 0 3.1016323927 0.0027107562 2.2826818899 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:-1.7213,-1.5499,.2851;-2.2115,-2.3249,.585;-.9285,-1.8838,-.1899;1.8785,.8229,.8371;3.6115,-2.6043,-.3134;.5691,-1.1623,-1.5621;-2.7483,2.5392,.6114;-2.3628,3.4188,.5046;1.0551,1.3448,.5107;.2268,1.0627,1.0683;-3.6438,2.6887,.9418;.8517,1.0853,-.4455;2.8817,-2.406,.2863;2.087,-2.3271,-.2876;3.1194,.0804,1.32;3.0704,-.8468,.9732;.5739,-2.0627,-1.1704;.4534,-2.6727,-1.9095;-1.036,.6719,1.7795;-1.6876,1.3365,1.4715;-1.3076,-.1664,1.3438;-2.3473,.6061,-1.418;-2.5312,1.3332,-.7921;-2.297,-.1892,-.8514;.3124,.5928,-1.8643;.6033,1.0825,-2.6439;-.6756,.6834,-1.8085;3.1016,.0027,2.2827; 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/ CONF27 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 45 614.8662212021 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) -0.0262800275 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964839 0.000000 0.982642 1.562431 0.000000 4.346676 5.167307 4.032460 0.000000 5.468901 5.898597 4.598548 4.009108 0.000000 2.967893 3.700515 2.155555 3.378136 3.590954 0.000000 4.228761 4.893754 4.849430 4.940031 8.231564 5.425008 0.000000 5.014800 5.746301 5.536927 4.983803 8.522937 5.818458 0.966254 0.000000 4.017302 4.913606 3.853548 1.028106 4.776035 3.289142 3.987758 3.997938 0.000000 3.351764 4.201812 3.405867 1.684911 5.178035 3.462200 3.352675 3.546221 1.037551 0.000000 4.700363 5.226401 5.437050 5.829935 9.068167 6.232868 0.966159 1.537875 4.906248 4.200239 0.000000 3.754808 4.698427 3.471368 1.663791 4.609514 2.525586 4.023771 4.084253 1.011422 1.637846 4.970408 0.000000 4.681940 5.102669 3.875261 3.425732 0.965210 3.211176 7.500531 7.841018 4.178013 4.437512 8.304713 4.104376 0.000000 3.928704 4.386185 3.049473 3.351263 1.549787 2.298892 6.918737 7.310529 3.896818 4.097444 7.714365 3.632548 0.983511 0.000000 5.211665 5.894497 4.745951 1.524629 3.180825 4.044119 6.401434 6.470359 2.552552 3.065185 7.258654 3.044589 2.703132 3.073475 0.000000 4.891648 5.498609 4.291839 2.056001 2.244308 3.575428 6.741917 6.923540 3.013113 3.426520 7.588261 3.266258 1.714180 2.178992 0.991126 0.000000 2.765706 3.302820 1.802920 3.749541 3.202376 0.981945 5.948905 6.440280 3.830031 3.860099 6.695241 3.242368 2.750661 1.771628 4.156302 3.508010 0.000000 3.287261 3.666794 2.342849 4.668361 3.539185 1.554091 6.615856 7.131987 4.728585 4.782395 7.325390 4.052699 3.284723 2.327733 5.011617 4.300245 0.965802 0.000000 2.763900 3.433573 3.228275 3.066854 6.059172 4.136081 2.789871 3.306297 2.536844 1.501147 3.401463 2.947060 5.201120 4.797900 4.222446 4.451913 4.332633 5.197402 0.000000 3.120926 3.803482 3.702310 3.658363 6.840842 4.532095 1.819718 2.393092 2.906143 1.975548 2.436336 3.191583 6.024113 5.546529 4.970791 5.258725 4.863004 5.664683 0.980397 0.000000 1.790578 2.460119 2.333587 3.374436 5.734777 3.599774 3.151590 3.830362 2.925780 1.985213 3.710961 3.071002 4.866671 4.342026 4.433973 4.446048 3.668412 4.468394 0.982978 1.555459 0.000000 2.817954 3.552642 3.117794 4.794764 6.858165 3.413716 2.831294 3.407057 3.980146 3.607818 3.403942 3.377712 6.270567 5.435431 6.136617 6.097549 3.964472 4.340018 3.456552 3.052528 3.050473 0.000000 3.182571 3.921785 3.644217 4.728694 7.312086 4.053700 1.863218 2.461666 3.815628 3.337881 2.466131 3.409664 6.666678 5.914372 6.161226 6.264750 4.617017 5.118917 3.047348 2.415744 2.882427 0.976820 0.000000 1.864071 2.575270 2.276385 4.616286 6.405673 3.109085 3.128563 3.854994 3.929986 3.409146 3.648566 3.421005 5.746963 4.909919 5.841681 5.707053 3.442889 3.853783 3.041924 2.845209 2.408033 0.977747 1.541431 0.000000 3.653391 4.569760 3.236863 3.130995 4.848861 1.799391 4.391496 4.555733 2.599538 2.971236 5.283778 1.595746 4.496634 3.763118 4.275726 4.210760 2.757164 3.268861 3.886115 3.959899 3.673271 2.696901 3.127910 2.906234 0.000000 4.573036 5.473572 4.143404 3.716246 5.298440 2.492155 4.894061 4.916200 3.197496 3.731262 5.785731 2.212355 5.093838 4.402140 4.800763 4.784547 3.473451 3.829294 4.735232 4.716915 4.594911 3.230462 3.649262 3.638925 0.965495 0.000000 3.234876 4.139807 3.045387 3.679966 5.605715 2.239805 3.687276 3.959763 2.968397 3.038807 4.516147 2.086151 5.156294 4.359816 4.955153 4.910393 3.083766 3.542324 3.606097 3.494180 3.325479 1.718426 2.213266 2.075133 0.993712 1.578865 0.000000 5.446230 6.043990 5.090681 2.063624 3.714317 4.749030 6.591567 6.685202 3.021551 3.295849 7.383335 3.698272 3.136164 3.614395 0.965986 1.561233 4.751770 5.634250 4.221525 5.037264 4.511241 6.614363 6.553917 6.245350 5.032451 5.628361 5.609699 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:.6923,-1.5477,-1.5717;.711,-2.0846,-2.3731;-.1457,-1.7644,-1.1063;-1.2145,1.8097,.4247;-4.415,-.5869,.1316;-1.0268,-1.5366,.8477;3.6464,1.0682,-.051;3.7653,1.7555,.6177;-.2308,1.6503,.6776;.3218,1.4807,-.184;4.4832,1.0295,-.5323;-.1596,.8048,1.2281;-3.7039,-.3623,-.4812;-2.9629,-.9677,-.2535;-2.6742,2.0747,.0734;-3.0934,1.205,-.1506;-1.5004,-1.9124,.074;-1.6852,-2.8332,.2995;1.1887,1.1636,-1.3678;2.0965,1.1798,-.998;1.0088,.2145,-1.55;2.378,-1.3557,.6783;2.8876,-.5414,.5012;1.9134,-1.5341,-.1633;.0959,-.6152,1.91;.1177,-.6465,2.8747;.9904,-.8991,1.5835;-2.7269,2.6073,-.7308; 1.0075267 0.5152606 0.4437212 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= 9.93D-05 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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.779035540027 -688.795650159935 -0.016614619908 -688.795710279635 -0.000060119700 -688.795721400177 -0.000011120542 -688.795727117798 -0.000005717621 -688.795727167775 -0.000000049977 -688.795727185426 -0.000000017651 -688.795727185525 -0.000000000098 -688.795727185566 -0.000000000041 -688.795727186 9 6.863011512537e+02 -2.843738044965e+03 8.537896696979e+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. PT2452.700S Tue Aug 1 13:39:51 2023 -19.17354 -19.14743 -19.14218 -19.13807 -19.13595 -19.13401 -19.13007 -19.12776 -19.12113 -1.07792 -1.03717 -1.03459 -1.02812 -1.02530 -1.01829 -1.01170 -1.00710 -1.00253 -0.57783 -0.56917 -0.55647 -0.54843 -0.54436 -0.54277 -0.54096 -0.53621 -0.53458 -0.52589 -0.45504 -0.44302 -0.43287 -0.41565 -0.40484 -0.40230 -0.39930 -0.39130 -0.37740 -0.34693 -0.34272 -0.33774 -0.33647 -0.33472 -0.33136 -0.32843 -0.32388 -0.00031 0.02494 0.04100 0.04806 0.05791 0.08043 0.08645 0.09725 0.10013 0.10451 0.11698 0.12633 0.13167 0.13439 0.14243 0.14768 0.15168 0.15585 0.16306 0.16637 0.17412 0.18086 0.19223 0.19757 0.20454 0.21072 0.21373 0.21922 0.22193 0.22421 0.23075 0.23352 0.24716 0.24925 0.25371 0.26296 0.26631 0.26898 0.27200 0.27795 0.28270 0.28652 0.29538 0.30168 0.30864 0.33772 0.33936 0.34684 0.35986 0.36802 0.41464 0.42422 0.44533 0.45032 0.46819 0.47211 0.47953 0.48628 0.49485 0.49691 0.51131 0.52020 0.52441 0.53206 0.53578 0.53689 0.54935 0.55702 0.56653 0.57268 0.58704 0.59434 0.59682 0.60963 0.62814 0.63277 0.63807 0.64798 0.65748 0.67096 0.68452 0.70282 0.71087 0.71688 0.73133 0.74788 0.75605 0.77055 0.77941 0.78475 0.79086 0.80417 0.80659 0.81753 0.82059 0.83031 0.84195 0.85514 0.85873 0.86500 0.87297 0.88708 0.89621 0.89853 0.91192 0.91705 0.92527 0.92997 0.93877 0.94788 0.95050 0.95930 0.96445 0.98096 0.98446 0.99796 1.00021 1.00987 1.01540 1.02352 1.02913 1.03421 1.04177 1.04880 1.05928 1.05965 1.06801 1.08011 1.08092 1.08916 1.09521 1.11291 1.12824 1.13480 1.14210 1.14795 1.15250 1.16334 1.16682 1.18399 1.19327 1.20595 1.21215 1.21882 1.22871 1.23236 1.25162 1.25941 1.26997 1.27470 1.28655 1.30055 1.30735 1.30970 1.32612 1.34225 1.35259 1.36152 1.37592 1.39860 1.40616 1.41468 1.42852 1.43945 1.45068 1.48504 1.50425 1.50725 1.52623 1.52927 1.53530 1.54128 1.55045 1.55401 1.56005 1.56674 1.57638 1.59216 1.60387 1.62376 1.63544 1.66558 1.67806 1.68707 1.71330 1.73980 1.76201 1.76801 1.78018 1.81754 1.82574 1.84781 1.86486 1.87724 1.88528 1.92037 1.96184 1.98581 2.02961 2.06166 2.07064 2.07880 2.17185 2.20423 2.25133 2.25335 2.27666 2.29745 2.31533 2.32537 2.36001 2.40912 2.68791 2.69678 2.71953 2.73184 2.75110 2.76066 2.77147 2.78372 2.81012 2.81927 2.82486 2.83790 2.86641 2.86924 2.89946 2.91434 2.97507 3.04405 3.04721 3.09986 3.11371 3.13614 3.14267 3.16281 3.16893 3.18640 3.19373 3.22762 3.23819 3.25109 3.28058 3.28574 3.30188 3.30959 3.32522 3.32751 3.34095 3.35614 3.36480 3.37828 3.38839 3.39959 3.40417 3.41750 3.42036 3.43330 3.43782 3.44093 3.44931 3.45946 3.47403 3.48902 3.49398 3.50710 3.50955 3.52123 3.53145 3.55086 3.55434 3.57717 3.60278 3.61214 3.62502 3.64139 3.71813 3.77764 3.79333 3.81546 3.85046 3.86893 3.88258 3.96194 3.97261 3.97567 4.00301 4.01229 4.01657 4.02894 4.03094 4.06823 4.08535 4.10212 4.14362 4.15487 4.16048 4.17583 4.18659 4.19619 4.22113 4.22885 4.25421 4.25974 4.26412 4.29396 4.32804 4.34214 4.36007 4.37284 4.37433 4.40475 4.44538 4.45895 4.56386 4.60986 4.63359 4.64086 4.64734 4.65546 4.66510 4.69146 4.75273 4.79299 4.81533 4.83451 4.84628 4.85189 4.88129 4.88758 4.90044 4.92338 4.92464 5.04743 5.05469 5.07593 5.09757 5.12012 5.12981 5.14300 5.15121 5.15918 5.17531 5.17904 5.19570 5.19847 5.21855 5.22460 5.25214 5.26738 5.27797 5.28724 5.29985 5.31014 5.31308 5.31968 5.33165 5.33880 5.35537 5.36965 5.38154 5.39362 5.40409 5.40434 5.42041 5.42918 5.44475 5.45319 5.46166 5.47202 5.48620 5.49170 5.50548 5.52937 5.53584 5.54896 5.55405 5.56950 5.57330 5.57939 5.58362 5.59460 5.59973 5.61097 5.61868 5.62203 5.63788 5.65618 5.69246 5.69305 5.69947 5.72413 5.74517 5.74873 5.76313 5.77751 5.80725 5.82403 5.83785 5.85421 5.90179 5.91268 5.94423 5.97633 6.72392 6.78234 6.92617 6.94303 6.94585 6.96851 6.97187 6.98394 6.98960 6.99477 6.99655 7.00432 7.03759 7.05579 7.07256 7.07973 7.09527 7.11361 7.16848 14.36518 14.36867 14.37347 14.38303 14.38441 14.39295 14.39895 14.40580 14.40663 14.40966 14.41797 14.42425 14.42599 14.43110 14.43422 14.43814 14.44203 14.44742 14.45437 14.45579 14.47016 14.47237 14.48656 14.49349 14.50380 14.51338 14.52499 14.65998 14.66479 14.66882 14.67273 14.67983 14.69066 14.69561 14.70501 14.83899 14.89145 15.03178 15.03651 15.05482 15.05650 15.06150 15.06500 15.07039 15.08403 49.98023 49.99788 50.00533 50.02264 50.03288 50.04434 50.05581 50.07212 50.08828 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 -0.729459 0.315502 0.437249 0.654364 0.303390 0.436759 -0.586054 0.286481 -0.880315 0.642355 0.292189 0.548798 -0.821204 0.506966 -0.823951 0.522835 -0.738789 0.296423 -0.858179 0.441349 0.424614 -0.804532 0.421294 0.384751 -0.762661 0.318501 0.471052 0.300269 1.00000 2.3665 -1.4144 2.0947 3.4624 -22.6009 -43.6032 -46.8523 17.8570 -5.5229 1.4017 15.0846 -5.9177 -9.1669 17.8570 -5.5229 1.4017 86.4498 -23.6211 25.4745 -17.1976 46.5642 4.5230 9.4364 -22.3908 -17.4426 33.8100 -1005.2188 -636.7688 -290.9190 313.5614 -140.8188 86.6535 -1.0413 -7.4227 31.2700 -347.2304 -380.0183 -168.7909 -25.3479 23.0859 -10.4910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF27 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7957272 RMSD=4.290e-09 Dipole=-0.7405866,0.5183972,-1.0190473 Quadrupole=0.7166162,6.8517192,-7.5683354,-10.9205328,-8.9975921,6.1165513 PG=C01 [X(H19O9)] 0 -1.7212759421 -1.5499364952 0.2851179875 0 -2.2115382068 -2.3249353982 0.5850086974 0 -0.9285335085 -1.8838285262 -0.1899204447 0 1.8785102337 0.822924414 0.8370800409 0 3.6115433987 -2.6043161386 -0.3133833577 0 0.5691226941 -1.1623290683 -1.5621021338 0 -2.7482907123 2.5392219859 0.6113754083 0 -2.3628475346 3.4188102247 0.5045782703 0 1.0550672501 1.3448446786 0.5106723426 0 0.2268499282 1.0626769057 1.0683017238 0 -3.6438124945 2.6887043292 0.941766683 0 0.8516984209 1.0853211703 -0.4454982511 0 2.8817376946 -2.4059877361 0.2863500379 0 2.0869704552 -2.3270936287 -0.2875958147 0 3.1194439479 0.0803777735 1.3199880336 0 3.070423906 -0.8467941972 0.973172698 0 0.5738686174 -2.0627432451 -1.1703788433 0 0.4534300574 -2.6726773092 -1.9094650006 0 -1.0360390289 0.671861244 1.7795094742 0 -1.6876297639 1.3365003744 1.4715102077 0 -1.3075917779 -0.1664045916 1.3438318351 0 -2.3472869662 0.6060722753 -1.4179973973 0 -2.5312322909 1.3331567835 -0.7921470838 0 -2.296959486 -0.1892126835 -0.8514476838 0 0.3123954388 0.5928273747 -1.8643026291 0 0.6033244219 1.0825434246 -2.6438656337 0 -0.6756078242 0.683382861 -1.8085116382 0 3.1016323927 0.0027107562 2.2826818899