Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization basicity/ CONF134 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:-1.7112,-1.088,1.5813;-2.3368,-1.7457,1.2616;-1.8733,-.3029,1.0224;1.3168,1.0988,.9633;-1.2851,.6425,-.9025;2.7011,-3.69,1.5706;-3.4155,2.9384,-1.1703;-4.2745,2.8199,-.7537;1.9968,.3956,.6212;1.4756,-.5082,.5871;-3.0889,3.7668,-.8044;2.1875,.6319,-.3538;-1.73,1.0736,-.1492;-2.3643,1.7244,-.5261;.2461,2.059,1.3544;-.0079,1.8465,2.2596;1.7956,-3.9298,1.3482;1.8876,-4.539,.6086;.6406,-1.6988,.4127;-.2031,-1.5517,.9078;1.0506,-2.531,.7542;-.1698,-.3866,-1.992;.082,-1.0407,-1.3166;-.5413,-.8941,-2.7208;2.2574,.9018,-1.8825;1.4117,.4729,-2.1322;2.942,.3296,-2.2465;-.5214,1.7651,.7986; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228887/Gau-20543.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228887/" 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/ CONF134 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 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 20 13 9 15 13 22 17 8 11 14 10 12 19 25 14 28 16 28 18 21 20 21 23 23 24 26 26 27 0.9624 0.9772 1.7154 1.8133 1.0363 1.4904 0.9754 1.8681 0.9628 0.962 0.9627 1.7302 1.0439 1.0212 1.4646 1.5539 0.9839 1.6843 0.9638 0.9922 0.9627 1.6924 0.9893 0.9886 1.9327 0.9733 0.9627 1.8054 0.9806 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 3 3 3 5 5 14 4 4 16 6 6 18 10 10 10 20 20 21 5 5 5 23 23 24 19 12 12 26 22 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 26 3 20 20 11 14 14 10 12 12 5 14 28 14 28 28 16 28 28 18 21 21 20 21 23 21 23 23 23 24 26 24 26 26 22 26 27 27 25 104.5495 104.8503 97.9633 104.1408 107.1515 104.841 105.7011 106.297 105.2106 101.5125 134.3242 90.2762 106.8866 106.7867 113.9949 107.0886 102.5814 104.8885 104.199 106.8111 107.1893 107.8069 113.9974 89.6857 107.8122 98.6692 135.6954 96.8915 120.1023 107.8184 105.7222 98.4605 122.0184 157.5854 97.8012 107.4818 104.883 160.7279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 13 9 9 7 1 17 13 1 9 13 9 9 7 1 17 13 3 4 5 10 12 14 20 21 28 3 4 5 10 12 14 20 21 28 13 15 22 19 25 13 19 19 15 13 15 22 19 25 13 19 19 15 9 1 2 5 5 24 4 2 6 9 1 2 5 5 24 4 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5666 170.8966 173.2754 171.7157 181.076 174.6495 181.3926 172.7192 174.5728 184.5544 192.2312 177.7233 183.3509 176.4184 188.0322 178.7734 179.4611 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 20 20 20 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 3 3 5 5 14 14 3 3 3 14 14 14 28 28 28 6 6 6 18 18 18 10 20 21 5 24 26 5 23 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 13 13 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 5 14 28 5 14 28 10 21 23 10 21 23 3 5 28 3 5 28 16 28 16 28 20 21 23 20 21 23 26 27 26 27 4 16 4 16 4 16 23 24 26 23 24 26 23 24 26 10 20 23 10 20 23 22 22 22 19 19 19 25 25 25 22 22 -71.0039 56.5925 -177.6675 34.1345 161.7309 -72.5291 164.4015 -70.1812 73.8167 57.9257 -176.657 -32.6591 2.8697 130.9991 -112.1313 112.944 -118.9266 -2.057 66.7858 -42.7254 176.8007 67.2895 -14.7909 -135.8009 83.3348 -125.2997 113.6903 -27.1741 -77.7812 174.8981 31.8413 -75.4794 74.8172 -35.3922 -26.7191 -136.9285 -144.8829 104.9077 -19.2808 91.2515 -118.7858 -164.416 -53.8836 96.0791 71.7805 -177.6872 -27.7244 -8.6268 -128.0337 106.8467 -119.6562 120.9369 -4.1826 -35.3481 72.6215 -160.5635 -43.9402 -167.9168 65.3041 58.6673 -41.4248 -156.0147 2.8769 113.3731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 598.5130551353 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= 1.69D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 27 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00084 0.00139 0.00230 0.00261 0.00354 0.00423 0.00557 0.00758 0.00812 0.00873 0.00942 0.01004 0.01083 0.01183 0.01251 0.01657 0.01887 0.02029 0.02220 0.02506 0.02737 0.03063 0.03350 0.03435 0.03600 0.03828 0.03860 0.04184 0.04213 0.04582 0.04753 0.04956 0.05127 0.05246 0.05893 0.05924 0.06273 0.06718 0.06907 0.07161 0.07313 0.07700 0.07850 0.07938 0.08282 0.08682 0.09274 0.09708 0.10191 0.10727 0.11273 0.11599 0.12333 0.14896 0.15872 0.15965 0.16103 0.17597 0.37147 0.39323 0.40429 0.46125 0.46746 0.47722 0.49436 0.49595 0.49997 0.50576 0.51379 0.54702 0.54750 0.54891 0.54897 0.54910 0.55002 0.55037 0.61635 -8.02428947e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.82409 1.85683 3.34187 3.38579 1.94265 2.90140 1.84968 3.50526 1.82572 1.82567 1.82562 3.36260 1.94176 1.92764 2.89973 2.96719 1.85555 3.26311 1.82584 1.87042 1.82579 3.31425 1.86411 1.86035 3.45752 1.85400 1.82411 3.39338 1.85910 1.82527 1.83821 1.93546 1.68159 1.82753 1.95171 1.92851 1.84760 1.86051 1.84325 1.81057 2.21391 1.52866 1.87538 1.91838 2.08109 1.92536 1.78273 1.84427 1.82901 1.94359 1.96125 1.89434 2.03299 1.54751 1.88778 1.80021 2.25895 1.67484 2.08655 1.87389 1.85399 1.75662 2.12688 2.81248 1.70129 1.95034 1.84806 2.78036 2.90162 3.08124 2.96292 3.00732 2.97920 3.15906 2.95608 3.15165 2.99988 3.09629 3.24184 3.38558 3.11230 3.18270 3.13667 3.31385 3.13656 3.07634 -1.43631 0.75432 2.93900 0.51507 2.70571 -1.39281 2.98686 -1.04116 1.41586 1.11261 -2.91542 -0.45839 0.16963 2.32882 -1.75675 2.19383 -1.93016 0.26745 1.21137 -0.73007 3.13771 1.19626 -0.29703 -2.45883 1.49165 -2.23099 1.89039 -0.44232 -1.45902 2.91656 0.45804 -1.44957 1.35174 -0.63391 -0.45223 -2.43788 -2.62214 1.67539 -0.32863 1.59219 -2.09659 -2.72964 -0.80882 1.78558 1.22085 -3.14152 -0.54711 0.03025 -2.10755 1.97951 -2.01350 2.13188 -0.06424 -0.64910 1.24862 -2.81223 -0.75316 -2.90252 1.14863 0.89814 -0.84299 -2.88232 0.25275 2.26347 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00018 0.00022 0.00001 -0.00004 -0.00001 0.00018 0.00000 0.00001 0.00001 -0.00018 -0.00005 0.00008 0.00024 -0.00033 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00026 -0.00001 -0.00002 -0.00027 0.00002 0.00000 0.00013 -0.00001 0.00000 -0.00005 -0.00026 -0.00019 0.00001 0.00020 0.00003 0.00009 -0.00001 -0.00003 -0.00010 -0.00070 0.00011 0.00001 0.00031 0.00042 0.00006 -0.00014 0.00003 0.00000 0.00006 0.00007 -0.00006 -0.00008 0.00003 0.00003 0.00002 0.00005 0.00010 0.00037 -0.00068 0.00002 -0.00009 0.00025 0.00014 -0.00003 0.00013 0.00002 0.00018 0.00029 0.00014 -0.00016 -0.00000 -0.00001 -0.00014 -0.00002 0.00009 -0.00020 -0.00002 -0.00003 -0.00007 -0.00006 -0.00011 0.00016 0.00007 -0.00010 -0.00009 0.00056 -0.00018 0.00021 0.00023 -0.00051 -0.00012 -0.00053 -0.00066 -0.00055 -0.00033 -0.00046 -0.00035 0.00094 0.00007 0.00087 0.00112 0.00025 0.00105 -0.00012 -0.00013 -0.00009 -0.00010 0.00009 0.00016 0.00012 0.00008 0.00014 0.00010 -0.00017 -0.00022 -0.00007 -0.00012 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-0.00030 -0.00028 -0.00025 -0.00038 -0.00017 -0.00014 -0.00027 0.00037 0.00004 0.00023 0.00022 -0.00011 0.00008 -0.00002 -0.00005 0.00007 0.00002 -0.00000 0.00012 0.00032 0.00025 0.00032 0.00025 0.00008 0.00033 0.00014 0.00010 0.00036 0.00017 -0.00006 -0.00008 -0.00008 -0.00011 0.00011 0.00018 0.00008 0.00015 0.00014 0.00021 -0.00006 -0.00005 -0.00010 -0.00007 -0.00006 -0.00011 0.00004 0.00005 -0.00000 -0.00015 -0.00005 -0.00000 -0.00022 -0.00011 -0.00007 -0.00034 -0.00019 -0.00032 0.00036 0.00029 0.00021 -0.00021 -0.00014 -0.00015 0.00009 0.00012 0.00001 -0.00001 0.00037 0.00028 0.00002 -0.00005 -0.00001 0.00008 0.00001 0.00002 0.00001 -0.00023 -0.00008 0.00009 0.00033 -0.00032 0.00002 0.00004 -0.00000 -0.00002 0.00001 0.00035 -0.00002 -0.00002 -0.00019 0.00004 0.00001 0.00016 -0.00001 0.00001 0.00006 -0.00012 -0.00025 0.00000 0.00023 0.00010 0.00008 -0.00001 -0.00004 -0.00011 -0.00071 0.00014 0.00002 0.00041 0.00034 -0.00002 -0.00022 0.00012 0.00001 0.00009 0.00010 0.00006 -0.00022 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3.31461 1.86409 1.86034 3.45732 1.85404 1.82412 3.39354 1.85908 1.82528 1.83827 1.93534 1.68134 1.82754 1.95195 1.92861 1.84768 1.86049 1.84321 1.81046 2.21319 1.52880 1.87539 1.91879 2.08142 1.92534 1.78251 1.84439 1.82903 1.94368 1.96135 1.89440 2.03278 1.54764 1.88762 1.80026 2.25913 1.67489 2.08701 1.87307 1.85397 1.75656 2.12719 2.81235 1.70127 1.95049 1.84809 2.78060 2.90161 3.08151 2.96302 3.00726 2.97915 3.15899 2.95593 3.15170 2.99974 3.09632 3.24180 3.38533 3.11230 3.18254 3.13691 3.31366 3.13641 3.07595 -1.43603 0.75389 2.93883 0.51513 2.70505 -1.39319 2.98670 -1.04178 1.41554 1.11250 -2.91598 -0.45867 0.17054 2.32884 -1.75581 2.19498 -1.92991 0.26862 1.21157 -0.72995 3.13794 1.19641 -0.29686 -2.45835 1.49190 -2.23081 1.89089 -0.44205 -1.45924 2.91626 0.45789 -1.44980 1.35177 -0.63379 -0.45216 -2.43772 -2.62265 1.67497 -0.32907 1.59190 -2.09695 -2.72899 -0.80803 1.78632 1.22060 3.14157 -0.54727 0.02981 -2.10775 1.97916 -2.01408 2.13155 -0.06473 -0.64982 1.24800 -2.81287 -0.75200 -2.90188 1.14895 0.89848 -0.84248 -2.88191 0.25247 2.26335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001418 0.000484 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.011994e-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 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 20 13 9 15 13 22 17 8 11 14 10 12 19 25 14 28 16 28 18 21 20 21 23 23 24 26 26 27 0.9653 0.9826 1.7684 1.7917 1.028 1.5354 0.9788 1.8549 0.9661 0.9661 0.9661 1.7794 1.0275 1.0201 1.5345 1.5702 0.9819 1.7268 0.9662 0.9898 0.9662 1.7538 0.9864 0.9845 1.8296 0.9811 0.9653 1.7957 0.9838 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 3 3 3 5 5 14 4 4 16 6 6 18 10 10 10 20 20 21 5 5 5 23 23 24 19 12 12 26 22 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 26 3 20 20 11 14 14 10 12 12 5 14 28 14 28 28 16 28 28 18 21 21 20 21 23 21 23 23 23 24 26 24 26 26 22 26 27 27 25 105.3218 110.8935 96.3481 104.7099 111.8249 110.4955 105.8597 106.5991 105.6102 103.7381 126.8475 87.5858 107.4512 109.9151 119.2376 110.3147 102.143 105.6689 104.7947 111.3595 112.3712 108.5378 116.482 88.6656 108.1616 103.1446 129.4281 95.9612 119.5502 107.3658 106.2255 100.6467 121.861 161.1435 97.4768 111.7465 105.8862 159.3029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 13 9 9 7 1 17 13 1 9 13 9 9 7 1 17 3 4 5 10 12 14 20 21 28 3 4 5 10 12 14 20 21 13 15 22 19 25 13 19 19 15 13 15 22 19 25 13 19 19 9 1 2 5 5 24 4 2 6 9 1 2 5 5 24 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.2507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5418 169.7626 172.3069 170.6957 181.0007 169.3712 180.5764 171.8802 177.4044 185.7436 193.9797 178.3217 182.3554 179.7182 189.8695 179.7118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 2 20 20 20 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 3 3 5 5 14 14 3 3 3 14 14 14 28 28 28 6 6 6 18 18 18 10 20 21 5 24 26 5 23 24 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 13 13 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 5 14 28 5 14 28 10 21 23 10 21 23 3 5 28 3 5 28 16 28 16 28 20 21 23 20 21 23 26 27 26 27 4 16 4 16 4 16 23 24 26 23 24 26 23 24 26 10 20 23 10 20 23 22 22 22 19 19 19 25 25 25 22 -82.2945 43.2196 168.3921 29.5115 155.0256 -79.8019 171.1346 -59.6541 81.1229 63.7477 -167.041 -26.2641 9.7189 133.4313 -100.6546 125.6973 -110.5902 15.3239 69.4066 -41.8301 179.7775 68.5407 -17.0183 -140.8807 85.4651 -127.8264 108.3113 -25.343 -83.5957 167.1064 26.2437 -83.0541 77.4492 -36.3203 -25.911 -139.6805 -150.2374 95.9931 -18.8289 91.2259 -120.1257 -156.3968 -46.342 102.3065 69.9495 180.0042 -31.3473 1.7334 -120.7536 113.4177 -115.3651 122.148 -3.6808 -37.1907 71.5409 -161.129 -43.1528 -166.3023 65.8116 51.4598 -48.2996 -165.1451 14.4817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249673870 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:-1.7112,-1.088,1.5813;-2.3368,-1.7457,1.2616;-1.8733,-.303,1.0224;1.3168,1.0988,.9632;-1.2851,.6425,-.9025;2.7011,-3.69,1.5706;-3.4155,2.9384,-1.1703;-4.2745,2.8199,-.7537;1.9968,.3956,.6212;1.4756,-.5082,.5871;-3.0889,3.7668,-.8044;2.1875,.6319,-.3538;-1.73,1.0736,-.1492;-2.3643,1.7244,-.5261;.2461,2.059,1.3544;-.0079,1.8465,2.2596;1.7956,-3.9298,1.3482;1.8876,-4.539,.6086;.6406,-1.6988,.4127;-.2032,-1.5517,.9078;1.0506,-2.531,.7543;-.1698,-.3866,-1.992;.082,-1.0407,-1.3166;-.5413,-.8941,-2.7208;2.2573,.9018,-1.8825;1.4116,.4729,-2.1322;2.942,.3296,-2.2465;-.5214,1.7651,.7986; 0.000000 0.962428 0.000000 0.977175 1.534163 0.000000 3.785808 4.639942 3.484979 0.000000 3.057046 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3.103301 1.998573 3.616610 6.202083 4.956584 5.313320 2.967880 3.246935 4.750560 3.622842 3.060204 3.650707 0.963821 0.000000 4.519681 4.674853 5.169222 5.065976 5.955022 0.962756 8.981625 9.317881 4.390659 3.519787 9.366376 4.884624 6.301226 7.265522 6.185929 6.119538 0.000000 5.080073 5.106330 5.679808 5.677771 6.260832 1.519306 9.338032 9.694439 4.935880 4.051918 9.785136 5.268313 6.720326 7.654886 6.839907 6.862517 0.962661 0.000000 2.696207 3.096427 2.939373 2.930334 3.304509 3.090515 6.360881 6.777734 2.503859 1.464638 6.727767 2.900452 3.690713 4.650714 3.893983 4.049781 2.680771 3.108132 0.000000 1.715444 2.171473 2.088561 3.055925 3.043489 3.666858 5.899058 6.200678 2.951988 2.002518 6.288573 3.474969 3.215724 4.178532 3.665857 3.662450 3.137500 3.658512 0.989294 0.000000 3.223941 3.514078 3.685862 3.645560 4.274559 2.175698 7.318757 7.698298 3.078651 2.073731 7.695929 3.539000 4.641239 5.604451 4.698424 4.748598 1.692416 2.180357 0.988639 1.598274 0.000000 3.954233 4.138729 3.463474 3.626258 1.868123 5.643252 4.718601 5.353883 3.483526 3.061662 5.213654 3.045947 2.821761 3.379509 4.165613 4.805082 5.251042 5.313980 2.856724 3.125298 3.691839 0.000000 3.408143 3.604870 3.136658 3.361466 2.207632 4.713174 5.299714 5.848151 3.079653 2.418565 5.781771 2.856102 3.019339 3.775610 4.094980 4.597035 4.287663 4.382323 1.932705 2.300097 2.729021 0.973344 0.000000 4.462569 4.450752 4.016947 4.582209 2.494130 6.061891 5.035193 5.621463 4.390306 3.893489 5.646861 3.921452 3.449407 3.872584 5.093972 5.709650 5.588671 5.501815 3.444307 3.703244 4.158116 0.962703 1.543380 0.000000 5.630833 6.164527 5.191593 3.003652 3.684651 5.762405 6.069274 6.900652 2.567644 2.949270 6.160580 1.553889 4.351178 4.886342 3.982705 4.814657 5.830491 5.995406 3.826848 4.456449 4.493650 2.750104 2.970756 3.429356 0.000000 5.096872 5.521877 4.620018 3.159507 2.968728 5.718617 5.505022 6.304095 2.815952 2.891545 5.733039 1.946720 3.763379 4.289958 4.003826 4.815560 5.625262 5.732143 3.433199 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5.105439 5.198739 2.776249 3.118521 3.547104 0.000000 3.448530 3.819843 3.128839 3.336479 2.186600 4.677133 5.331334 5.904114 3.033855 2.360386 5.882209 2.837839 2.983791 3.748521 4.110001 4.656898 4.148559 4.300634 1.829639 2.267495 2.569952 0.981097 0.000000 4.527020 4.693715 4.030538 4.585339 2.477605 5.947678 5.069597 5.708016 4.357199 3.845475 5.681199 3.902077 3.435535 3.863441 5.143959 5.797257 5.355553 5.290568 3.341783 3.673635 3.966371 0.965276 1.556774 0.000000 5.657538 6.333759 5.171799 3.006152 3.630221 5.985850 6.225808 7.056083 2.581569 2.961330 6.353052 1.570171 4.283192 4.881472 3.993063 4.858526 5.913124 6.103019 3.885854 4.530234 4.533557 2.738165 2.999777 3.427556 0.000000 5.145449 5.719724 4.624775 3.187957 2.941688 5.831307 5.670331 6.479503 2.823984 2.886748 5.924640 1.958392 3.732709 4.315494 4.062978 4.906194 5.604588 5.732808 3.446263 4.047539 4.147127 1.795700 2.199561 2.446676 0.983792 0.000000 6.338248 6.978685 5.934370 3.730036 4.447137 5.890762 7.110927 7.945751 3.102795 3.417185 7.264029 2.126546 5.162493 5.776269 4.866022 5.692004 5.896637 5.977361 4.253268 5.030383 4.733490 3.254533 3.438242 3.778399 0.965892 1.555958 0.000000 3.115560 3.940826 2.435405 1.994070 2.256370 6.613881 3.896219 4.379669 2.893494 3.047450 3.982991 3.177504 1.726763 2.366892 0.989781 1.558768 6.320905 6.919199 3.698164 3.384580 4.626153 3.602934 3.589191 4.474523 3.964430 3.802510 4.882225 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:-.0816,-2.4784,.5621;-.133,-3.2346,-.0356;-.8299,-1.8947,.3073;.2644,1.0636,1.7603;-1.4141,-.0498,-.8134;4.9247,-.8474,.1507;-4.5612,-.6445,-.8181;-4.9245,-1.5297,-.6849;1.1477,1.3607,1.3264;1.458,.5684,.7504;-5.0896,-.0738,-.245;.9134,2.1037,.6679;-1.8978,-.5153,-.1011;-2.842,-.5602,-.367;-1.1114,.5851,2.2459;-1.0105,-.1306,2.8871;4.3574,-1.3647,-.4358;4.7126,-1.2113,-1.3211;1.74,-.5915,-.2137;1.2065,-1.3714,.0694;2.679,-.8756,-.296;-.0807,.7342,-1.837;.6611,.2258,-1.4448;-.0495,.567,-2.7872;.4328,3.058,-.4827;.2341,2.3634,-1.1505;1.1628,3.5745,-.8476;-1.4846,.1639,1.4317; 0.8417542 0.4481202 0.3899363 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 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= 1.81D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 9.90140628e-01 -4.17673136e-01 -1.75167793e+00 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 0.000982603 0.000000957 0.002566216 -0.002532426 -0.002474110 -0.000133469 -0.000324499 0.003224492 -0.001818705 0.001949982 -0.001549044 -0.001001763 0.001189842 -0.001307760 -0.002009849 0.003555501 0.001054694 0.001946305 0.001169275 -0.001335936 -0.001938983 -0.004420469 -0.000866083 0.001230467 0.000588205 0.000354098 -0.000370983 0.000790781 0.001746419 -0.000217562 0.001681731 0.003652603 0.000442521 -0.000209325 -0.000154404 0.002639730 -0.000176164 -0.000587724 0.001392730 0.000045700 0.000049834 -0.000259628 -0.000052574 0.002001009 -0.000056489 -0.000509185 0.000406829 0.003001873 -0.001814014 -0.000014032 0.001300701 -0.000377711 -0.003222803 -0.002773869 -0.001168940 -0.000589514 -0.001737928 0.000345709 -0.000762214 -0.000125352 -0.000671379 0.001003861 -0.000164886 0.000323465 0.002829893 0.000465509 0.001250689 -0.002351628 0.003376783 -0.001202443 -0.000946162 -0.002492501 0.000255944 0.001695168 -0.000530449 -0.002238886 -0.000793865 -0.000668742 0.002584415 -0.000660827 -0.001559045 -0.001015826 -0.000403751 -0.000502629 0.004420469 0.001632764 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.764481633878 -688.764482688397 -0.000001054518 -688.764482695435 -0.000000007038 -688.764482697924 -0.000000002489 -688.764482698432 -0.000000000508 -688.764482698438 -0.000000000006 -688.764482698 6 6.863429330809e+02 -2.803056946012e+03 8.337804559290e+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) PT12650.700S Tue Aug 1 12:21:12 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 -0.718346 0.322510 0.402844 0.503005 0.361534 0.324172 -0.632652 0.322383 -0.657638 0.483061 0.321777 0.474177 -0.852550 0.502726 -0.720209 0.316672 -0.635634 0.324548 -0.892342 0.430690 0.525219 -0.647192 0.337987 0.348948 -0.702337 0.392728 0.328639 0.435279 1.00000 -19.17663 -19.14200 -19.14064 -19.13875 -19.13700 -19.13700 -19.13155 -19.12711 -19.12502 -1.08220 -1.03389 -1.03143 -1.03042 -1.02577 -1.02254 -1.01663 -1.00908 -1.00159 -0.57287 -0.57241 -0.55860 -0.54731 -0.54510 -0.54293 -0.54167 -0.53976 -0.53636 -0.52852 -0.44987 -0.43990 -0.42433 -0.41598 -0.41016 -0.40881 -0.40239 -0.38838 -0.37775 -0.34403 -0.33880 -0.33781 -0.33654 -0.33534 -0.33326 -0.32837 -0.32498 0.00109 0.02506 0.03893 0.04555 0.05427 0.07154 0.09049 0.09978 0.10532 0.10835 0.11131 0.12379 0.12635 0.13192 0.13685 0.14761 0.14917 0.15556 0.16104 0.16749 0.17183 0.17524 0.18290 0.18695 0.19222 0.19554 0.20012 0.20597 0.21726 0.22149 0.23058 0.23714 0.24199 0.25154 0.25850 0.26400 0.26711 0.27146 0.27412 0.28446 0.28578 0.29276 0.29627 0.30433 0.30832 0.31359 0.32267 0.34666 0.36322 0.37809 0.40871 0.41823 0.44282 0.46017 0.47786 0.48659 0.48730 0.50630 0.50841 0.51470 0.51813 0.52792 0.54712 0.55405 0.56726 0.58156 0.59872 0.61033 0.62582 0.63891 0.65331 0.67886 0.69598 0.70478 0.90390 0.91179 0.91960 0.92482 0.94458 0.94926 0.96063 0.96352 0.99031 0.99905 1.00611 1.01507 1.02154 1.03381 1.03606 1.05099 1.06118 1.06770 1.07204 1.08014 1.08748 1.09409 1.10237 1.10771 1.11917 1.13028 1.16970 1.19955 1.21925 1.24393 1.24865 1.26594 1.27735 1.28363 1.29102 1.29710 1.29995 1.30569 1.32374 1.33326 1.33885 1.36398 1.38008 1.39097 1.39702 1.40834 1.42467 1.44205 1.46449 1.49064 1.49992 1.53354 1.54522 1.56051 1.57746 1.58310 1.58929 1.59822 1.60955 1.62000 1.64208 1.66720 1.67730 1.69055 1.69764 1.70302 1.71706 1.76555 1.79662 1.81009 1.86778 1.87075 1.92341 1.96706 1.96771 2.00742 2.01736 2.02998 2.03709 2.08563 2.08647 2.15725 2.20408 2.22169 2.23627 2.24772 2.30698 2.31948 2.34154 2.35802 2.38532 2.41309 2.45642 2.52739 2.53684 2.55984 2.56315 2.56494 2.60129 2.62510 2.63787 2.68224 2.70303 2.71733 2.73606 2.75878 2.76784 2.78923 2.79157 2.80153 2.86981 2.92060 3.06574 3.08127 3.09107 3.09562 3.09944 3.11112 3.11534 3.12000 3.12865 3.13237 3.15084 3.15382 3.17862 3.18649 3.19679 3.20728 3.27217 3.28264 3.28726 3.29297 3.29936 3.30294 3.31359 3.32690 3.34207 3.36129 3.48631 3.65688 3.66260 3.68545 3.69683 3.70945 3.71002 3.75077 3.75851 3.83496 3.86332 3.86481 3.88415 3.90535 3.91114 3.92741 3.93698 3.95887 3.97820 4.95324 4.96948 4.97129 4.98993 5.00208 5.01728 5.04464 5.05973 5.15905 5.36528 5.36755 5.37885 5.38018 5.38576 5.43458 5.46771 5.51237 5.58865 5.58959 5.62640 5.63415 5.65321 5.67972 5.70010 5.71123 5.73329 5.75900 49.84893 49.85584 49.85722 49.87922 49.89145 49.90356 49.91803 49.96228 49.98788 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 -0.732761 0.327533 0.409035 0.499229 0.363505 0.325540 -0.644213 0.323991 -0.616586 0.477923 0.324000 0.473905 -0.845967 0.497948 -0.714821 0.318616 -0.646659 0.326071 -0.873031 0.413540 0.516919 -0.672221 0.361595 0.349421 -0.714214 0.393963 0.335892 0.421849 1.00000 1.02119068e+00 -4.97613091e-01 -1.63276841e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5956 -1.2648 -4.1501 5.0557 2.6642 -51.0773 -46.8227 16.4257 -11.4562 -2.3674 34.4095 -19.3320 -15.0775 16.4257 -11.4562 -2.3674 -3.0593 -5.0731 -21.0204 -3.8546 -31.9396 -12.6381 24.9063 -3.0099 -34.6697 0.0049 -250.6813 -756.5102 -378.8586 168.2849 -206.1627 176.0387 -1.9344 -56.2543 -44.1293 -432.9913 -423.2379 -242.9587 22.4071 -15.2389 0.7440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7644827 5.217E-9 1.296E-5 9.6931276,4.4916325,-14.1847602,-22.8402514,-2.641343,5.6400049 C01 [X(H19O9)] -0.1588308 -1.7431103 -0.9448392 -0.000021160 0.000007876 -0.000003243 0.000012152 0.000002400 0.000025134 0.000012100 -0.000001472 0.000011149 -0.000007219 -0.000000623 -0.000001263 0.000001372 -0.000018505 0.000003060 0.000009539 0.000010062 0.000008855 0.000002994 -0.000012338 0.000003570 -0.000009073 -0.000004477 0.000004667 0.000003484 -0.000003614 -0.000013208 0.000017573 0.000008327 -0.000003695 -0.000010182 -0.000002682 -0.000003218 0.000000013 -0.000002540 -0.000000998 0.000017951 0.000014285 -0.000004233 -0.000008213 -0.000009783 -0.000000157 -0.000021218 0.000016135 -0.000009030 0.000022774 0.000003796 -0.000008800 0.000006715 0.000001373 0.000010487 0.000004238 0.000002197 0.000007724 0.000001704 0.000048609 -0.000008234 0.000011412 -0.000026175 -0.000004258 -0.000005877 0.000001788 0.000027873 -0.000026990 0.000028669 -0.000008387 0.000005486 -0.000035133 -0.000006575 -0.000006022 -0.000021116 0.000006214 -0.000011463 -0.000001200 -0.000023784 -0.000005095 -0.000001158 0.000001916 -0.000005486 -0.000006644 -0.000008384 0.000008487 0.000001942 -0.000003184 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:-1.6881,-.896,1.6949;-2.4291,-1.4987,1.5558;-1.8212,-.1675,1.0491;1.4021,1.1247,1.0098;-1.1895,.6657,-.9277;2.5696,-4.0125,1.4659;-3.6317,2.7169,-1.2213;-4.4603,2.6137,-.7352;2.0588,.416,.6587;1.5298,-.4642,.6234;-3.4016,3.6495,-1.1186;2.2558,.6571,-.3127;-1.6329,1.1199,-.1827;-2.3441,1.6812,-.5612;.3147,2.1347,1.4033;.0469,1.9985,2.3216;1.6721,-4.1087,1.1213;1.7615,-4.6984,.3613;.6109,-1.6789,.4371;-.2093,-1.5358,.966;.9861,-2.555,.6837;-.0613,-.4063,-1.937;.16,-1.0309,-1.2135;-.4269,-.9411,-2.6526;2.3085,.9628,-1.8519;1.4976,.4684,-2.1084;3.0433,.5071,-2.2823;-.4535,1.8381,.8541; Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization basicity/ CONF134 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:-1.6881,-.896,1.6949;-2.4291,-1.4987,1.5558;-1.8212,-.1675,1.0491;1.4021,1.1247,1.0098;-1.1895,.6657,-.9277;2.5696,-4.0125,1.4659;-3.6317,2.7169,-1.2213;-4.4603,2.6137,-.7352;2.0588,.416,.6587;1.5298,-.4642,.6233;-3.4016,3.6495,-1.1186;2.2558,.6571,-.3127;-1.6329,1.1199,-.1827;-2.3441,1.6812,-.5612;.3147,2.1347,1.4033;.0469,1.9985,2.3216;1.6721,-4.1087,1.1213;1.7615,-4.6984,.3613;.6109,-1.6789,.4371;-.2093,-1.5358,.966;.9861,-2.555,.6837;-.0613,-.4063,-1.937;.16,-1.0309,-1.2135;-.4269,-.9411,-2.6526;2.3085,.9628,-1.8519;1.4976,.4684,-2.1084;3.0433,.5071,-2.2823;-.4535,1.8381,.8541; Optimization basicity/ CONF134 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/CONF134/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 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 20 13 9 15 13 22 17 8 11 14 10 12 19 25 14 28 16 28 18 21 20 21 23 23 24 26 26 27 0.9653 0.9826 1.7684 1.7917 1.028 1.5354 0.9788 1.8549 0.9661 0.9661 0.9661 1.7794 1.0275 1.0201 1.5345 1.5702 0.9819 1.7268 0.9662 0.9898 0.9662 1.7538 0.9864 0.9845 1.8296 0.9811 0.9653 1.7957 0.9838 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 3 3 3 5 5 14 4 4 16 6 6 18 10 10 10 20 20 21 5 5 5 23 23 24 19 12 12 26 22 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 26 3 20 20 11 14 14 10 12 12 5 14 28 14 28 28 16 28 28 18 21 21 20 21 23 21 23 23 23 24 26 24 26 26 22 26 27 27 25 105.3218 110.8935 96.3481 104.7099 111.8249 110.4955 105.8597 106.5991 105.6102 103.7381 126.8475 87.5858 107.4512 109.9151 119.2376 110.3147 102.143 105.6689 104.7947 111.3595 112.3712 108.5378 116.482 88.6656 108.1616 103.1446 129.4281 95.9612 119.5502 107.3658 106.2255 100.6467 121.861 161.1435 97.4768 111.7465 105.8862 159.3029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 13 9 9 7 1 17 13 1 9 13 9 9 7 1 17 13 3 4 5 10 12 14 20 21 28 3 4 5 10 12 14 20 21 28 13 15 22 19 25 13 19 19 15 13 15 22 19 25 13 19 19 15 9 1 2 5 5 24 4 2 6 9 1 2 5 5 24 4 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.2507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5418 169.7626 172.3069 170.6957 181.0007 169.3712 180.5764 171.8802 177.4044 185.7436 193.9797 178.3217 182.3554 179.7182 189.8695 179.7118 176.2614 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 20 20 20 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 3 3 5 5 14 14 3 3 3 14 14 14 28 28 28 6 6 6 18 18 18 10 20 21 5 24 26 5 23 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 13 13 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 5 14 28 5 14 28 10 21 23 10 21 23 3 5 28 3 5 28 16 28 16 28 20 21 23 20 21 23 26 27 26 27 4 16 4 16 4 16 23 24 26 23 24 26 23 24 26 10 20 23 10 20 23 22 22 22 19 19 19 25 25 25 22 22 -82.2945 43.2196 168.3921 29.5115 155.0256 -79.8019 171.1346 -59.6541 81.1229 63.7477 -167.041 -26.2641 9.7189 133.4313 -100.6546 125.6973 -110.5902 15.3239 69.4066 -41.8301 179.7775 68.5407 -17.0183 -140.8807 85.4651 -127.8264 108.3113 -25.343 -83.5957 167.1064 26.2437 -83.0541 77.4492 -36.3203 -25.911 -139.6805 -150.2374 95.9931 -18.8289 91.2259 -120.1257 -156.3968 -46.342 102.3065 69.9495 -179.9958 -31.3473 1.7334 -120.7536 113.4177 -115.3651 122.148 -3.6808 -37.1907 71.5409 -161.129 -43.1528 -166.3023 65.8116 51.4598 -48.2996 -165.1451 14.4817 129.6873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00038 0.00043 0.00050 0.00058 0.00089 0.00122 0.00186 0.00212 0.00264 0.00292 0.00334 0.00400 0.00421 0.00435 0.00448 0.00529 0.00626 0.00658 0.00723 0.00734 0.00871 0.00911 0.00983 0.01084 0.01120 0.01151 0.01182 0.01221 0.01268 0.01331 0.01351 0.01390 0.01436 0.01455 0.01506 0.01522 0.01618 0.01760 0.01850 0.01911 0.01998 0.02098 0.02287 0.02457 0.02616 0.03292 0.03325 0.03465 0.03951 0.04301 0.04695 0.05177 0.05354 0.05931 0.06409 0.06486 0.07585 0.07839 0.31307 0.31949 0.33287 0.40996 0.41635 0.42521 0.44179 0.45297 0.45619 0.46031 0.46819 0.52263 0.52281 0.52418 0.52452 0.52582 0.52594 0.52597 0.52655 Angle between quadratic step and forces= 74.44 degrees. 1 2 3 0.00332912 0.00001613 0.00000000 0.00000771 0.00000275 0.00000275 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.82409 1.85683 3.34187 3.38579 1.94265 2.90140 1.84968 3.50526 1.82572 1.82567 1.82562 3.36260 1.94176 1.92764 2.89973 2.96719 1.85555 3.26311 1.82584 1.87042 1.82579 3.31425 1.86411 1.86035 3.45752 1.85400 1.82411 3.39338 1.85910 1.82527 1.83821 1.93546 1.68159 1.82753 1.95171 1.92851 1.84760 1.86051 1.84325 1.81057 2.21391 1.52866 1.87538 1.91838 2.08109 1.92536 1.78273 1.84427 1.82901 1.94359 1.96125 1.89434 2.03299 1.54751 1.88778 1.80021 2.25895 1.67484 2.08655 1.87389 1.85399 1.75662 2.12688 2.81248 1.70129 1.95034 1.84806 2.78036 2.90162 3.08124 2.96292 3.00732 2.97920 3.15906 2.95608 3.15165 2.99988 3.09629 3.24184 3.38558 3.11230 3.18270 3.13667 3.31385 3.13656 3.07634 -1.43631 0.75432 2.93900 0.51507 2.70571 -1.39281 2.98686 -1.04116 1.41586 1.11261 -2.91542 -0.45839 0.16963 2.32882 -1.75675 2.19383 -1.93016 0.26745 1.21137 -0.73007 3.13771 1.19626 -0.29703 -2.45883 1.49165 -2.23099 1.89039 -0.44232 -1.45902 2.91656 0.45804 -1.44957 1.35174 -0.63391 -0.45223 -2.43788 -2.62214 1.67539 -0.32863 1.59219 -2.09659 -2.72964 -0.80882 1.78558 1.22085 -3.14152 -0.54711 0.03025 -2.10755 1.97951 -2.01350 2.13188 -0.06424 -0.64910 1.24862 -2.81223 -0.75316 -2.90252 1.14863 0.89814 -0.84299 -2.88232 0.25275 2.26347 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00112 -0.00057 0.00000 0.00011 0.00006 -0.00148 0.00001 0.00001 0.00000 0.00012 0.00003 -0.00008 -0.00013 0.00039 -0.00003 -0.00017 -0.00002 -0.00008 0.00001 0.00022 -0.00008 0.00003 0.00156 -0.00005 0.00000 0.00013 -0.00003 0.00000 -0.00010 0.00055 -0.00134 0.00000 0.00115 0.00143 0.00021 -0.00006 0.00006 -0.00170 -0.00469 0.00123 -0.00006 0.00222 0.00328 -0.00054 -0.00084 0.00024 -0.00001 -0.00022 -0.00063 0.00086 -0.00137 0.00074 -0.00051 -0.00083 0.00138 0.00122 0.00121 -0.00298 0.00004 0.00026 0.00067 -0.00257 0.00005 -0.00027 -0.00002 0.00056 0.00204 0.00022 0.00139 0.00074 -0.00008 -0.00089 0.00003 0.00005 -0.00100 -0.00080 0.00002 -0.00087 -0.00025 -0.00008 0.00056 -0.00014 0.00004 -0.00113 0.00265 -0.00403 -0.00001 0.00278 -0.00391 0.00012 -0.00487 -0.00649 -0.00558 -0.00418 -0.00580 -0.00490 0.00555 -0.00183 0.00384 0.00735 -0.00003 0.00564 -0.00087 -0.00060 -0.00073 -0.00046 0.00234 0.00339 0.00175 0.00216 0.00320 0.00157 -0.00146 -0.00142 -0.00124 -0.00120 0.00017 0.00124 0.00154 0.00261 -0.00297 -0.00190 -0.00190 -0.00047 -0.00247 0.00596 0.00740 0.00540 -0.00055 0.00088 -0.00112 -0.00166 -0.00145 -0.00084 -0.00109 -0.00088 -0.00027 -0.00239 -0.00137 -0.00192 0.00460 0.00277 0.00186 0.00021 -0.00047 -0.00107 -0.00031 -0.00059 -0.00000 0.00006 0.00112 -0.00057 0.00000 0.00011 0.00006 -0.00147 0.00001 0.00001 0.00000 0.00012 0.00003 -0.00008 -0.00013 0.00039 -0.00003 -0.00017 -0.00002 -0.00008 0.00001 0.00022 -0.00008 0.00003 0.00156 -0.00005 0.00000 0.00013 -0.00003 0.00000 -0.00010 0.00055 -0.00134 -0.00000 0.00115 0.00143 0.00022 -0.00006 0.00006 -0.00171 -0.00469 0.00123 -0.00008 0.00222 0.00329 -0.00054 -0.00084 0.00024 -0.00001 -0.00022 -0.00063 0.00086 -0.00137 0.00074 -0.00051 -0.00084 0.00138 0.00122 0.00120 -0.00298 0.00003 0.00026 0.00067 -0.00257 0.00005 -0.00027 -0.00002 0.00056 0.00204 0.00022 0.00139 0.00073 -0.00008 -0.00089 0.00003 0.00005 -0.00100 -0.00080 0.00002 -0.00087 -0.00026 -0.00008 0.00056 -0.00014 0.00004 -0.00112 0.00264 -0.00403 -0.00001 0.00277 -0.00390 0.00012 -0.00487 -0.00649 -0.00558 -0.00418 -0.00580 -0.00489 0.00555 -0.00183 0.00384 0.00735 -0.00003 0.00564 -0.00087 -0.00060 -0.00073 -0.00046 0.00234 0.00338 0.00175 0.00216 0.00320 0.00157 -0.00146 -0.00142 -0.00124 -0.00120 0.00017 0.00123 0.00154 0.00261 -0.00297 -0.00190 -0.00190 -0.00047 -0.00247 0.00596 0.00740 0.00540 -0.00056 0.00088 -0.00112 -0.00166 -0.00145 -0.00084 -0.00109 -0.00088 -0.00027 -0.00239 -0.00137 -0.00192 0.00460 0.00277 0.00186 0.00021 -0.00047 -0.00107 -0.00032 -0.00059 1.82409 1.85689 3.34299 3.38522 1.94265 2.90152 1.84974 3.50379 1.82573 1.82568 1.82562 3.36271 1.94179 1.92757 2.89960 2.96758 1.85552 3.26294 1.82582 1.87034 1.82580 3.31447 1.86404 1.86039 3.45908 1.85396 1.82411 3.39351 1.85906 1.82527 1.83812 1.93600 1.68025 1.82753 1.95286 1.92994 1.84782 1.86044 1.84330 1.80886 2.20922 1.52989 1.87530 1.92060 2.08438 1.92482 1.78190 1.84451 1.82900 1.94337 1.96062 1.89520 2.03163 1.54825 1.88727 1.79938 2.26033 1.67606 2.08775 1.87091 1.85402 1.75688 2.12754 2.80991 1.70134 1.95008 1.84804 2.78092 2.90367 3.08146 2.96431 3.00806 2.97912 3.15816 2.95611 3.15170 2.99887 3.09549 3.24185 3.38471 3.11204 3.18262 3.13723 3.31371 3.13660 3.07522 -1.43367 0.75030 2.93899 0.51784 2.70181 -1.39268 2.98199 -1.04765 1.41028 1.10842 -2.92122 -0.46329 0.17518 2.32699 -1.75291 2.20118 -1.93019 0.27310 1.21050 -0.73067 3.13698 1.19580 -0.29468 -2.45545 1.49340 -2.22883 1.89359 -0.44075 -1.46048 2.91514 0.45680 -1.45076 1.35191 -0.63267 -0.45069 -2.43528 -2.62511 1.67349 -0.33053 1.59172 -2.09906 -2.72368 -0.80142 1.79098 1.22029 -3.14064 -0.54823 0.02859 -2.10900 1.97867 -2.01459 2.13101 -0.06451 -0.65148 1.24725 -2.81415 -0.74856 -2.89975 1.15048 0.89835 -0.84346 -2.88340 0.25244 2.26288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.014223 0.003335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271921e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 594.1811979788 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) -0.0245264898 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965265 0.000000 0.982593 1.548700 0.000000 3.755185 4.675258 3.472815 0.000000 3.092876 3.519856 2.236326 3.268191 0.000000 5.281365 5.595883 5.851194 5.287900 6.461145 0.000000 5.033398 5.189433 4.093000 5.731661 3.202806 9.537431 0.000000 5.090059 5.127064 4.228932 6.295157 3.811763 9.908119 0.966101 0.000000 4.102971 4.961089 3.943000 1.028006 3.623688 4.530377 6.419584 7.019365 0.000000 3.418958 4.196710 3.390866 1.640113 3.328214 3.792382 6.337409 6.870172 1.027535 0.000000 5.613760 5.882456 4.665496 5.829277 3.719286 10.051986 0.966077 1.529917 6.590237 6.653977 0.000000 4.690091 5.485191 4.376795 1.642092 3.499855 5.006705 6.303328 7.008058 1.020066 1.631091 6.450671 0.000000 2.755404 3.242448 1.791684 3.260842 0.978807 6.835258 2.761224 3.245089 3.851294 3.627872 3.225426 3.918365 0.000000 3.487476 3.821122 2.506857 4.100211 1.580722 7.789242 1.779409 2.319023 4.740784 4.583963 2.302911 4.719143 0.981917 0.000000 3.644304 4.555551 3.160267 1.535356 3.139153 6.548003 4.775096 5.253823 2.559337 2.972965 4.739815 2.982588 2.708901 3.336797 0.000000 3.432331 4.352868 3.130570 2.078674 3.723352 6.574837 5.157547 5.480589 3.052427 3.338796 5.143279 3.690279 3.140859 3.758758 0.966193 0.000000 4.684141 4.880622 5.266962 5.241467 5.931460 0.966130 8.955835 9.286726 4.564651 3.681123 9.536766 5.010915 6.321518 7.244556 6.395396 6.432674 0.000000 5.304415 5.406133 5.817030 5.870078 6.256510 1.530883 9.304764 9.663348 5.131657 4.248677 9.926552 5.420297 6.758027 7.642429 7.061857 7.185489 0.966167 0.000000 2.735074 3.244352 2.928141 2.968827 3.256005 3.215684 6.330363 6.746696 2.556209 1.534471 6.849317 2.953755 3.640374 4.584676 3.945208 4.170482 2.738247 3.232173 0.000000 1.768444 2.297103 2.115926 3.110682 3.064919 3.755844 5.880699 6.179255 3.008039 2.071271 6.436165 3.538446 3.224722 4.151969 3.733342 3.793978 3.191174 3.775201 0.986446 0.000000 3.305502 3.679678 3.703320 3.717460 4.207512 2.289891 7.262685 7.641478 3.158856 2.161245 7.810067 3.594792 4.595109 5.530445 4.791852 4.929455 1.753828 2.302011 0.984457 1.596127 0.000000 4.009633 4.358871 3.474332 3.628860 1.854904 5.613041 4.797371 5.469537 3.450899 3.014969 5.317641 3.022937 2.806601 3.385522 4.213690 4.891847 5.105439 5.198739 2.776249 3.118521 3.547104 0.000000 3.448530 3.819843 3.128839 3.336479 2.186600 4.677133 5.331334 5.904114 3.033855 2.360386 5.882209 2.837839 2.983791 3.748521 4.110001 4.656898 4.148559 4.300634 1.829639 2.267495 2.569952 0.981097 0.000000 4.527020 4.693715 4.030538 4.585339 2.477605 5.947678 5.069597 5.708016 4.357199 3.845475 5.681199 3.902077 3.435535 3.863441 5.143959 5.797257 5.355553 5.290568 3.341783 3.673635 3.966371 0.965276 1.556774 0.000000 5.657538 6.333759 5.171799 3.006152 3.630221 5.985850 6.225808 7.056083 2.581569 2.961330 6.353052 1.570171 4.283192 4.881472 3.993063 4.858526 5.913124 6.103019 3.885854 4.530234 4.533557 2.738165 2.999777 3.427556 0.000000 5.145449 5.719724 4.624775 3.187957 2.941688 5.831307 5.670331 6.479503 2.823984 2.886748 5.924640 1.958392 3.732709 4.315494 4.062978 4.906194 5.604588 5.732808 3.446263 4.047539 4.147127 1.795700 2.199561 2.446676 0.983792 0.000000 6.338248 6.978685 5.934370 3.730036 4.447137 5.890762 7.110927 7.945751 3.102795 3.417185 7.264029 2.126546 5.162493 5.776269 4.866022 5.692004 5.896637 5.977361 4.253268 5.030383 4.733490 3.254533 3.438242 3.778399 0.965892 1.555958 0.000000 3.115560 3.940826 2.435405 1.994070 2.256370 6.613881 3.896219 4.379669 2.893494 3.047450 3.982991 3.177504 1.726763 2.366892 0.989781 1.558768 6.320905 6.919199 3.698164 3.384580 4.626153 3.602934 3.589191 4.474523 3.964430 3.802510 4.882225 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:-.0816,-2.4784,.5621;-.133,-3.2346,-.0356;-.8299,-1.8947,.3073;.2644,1.0636,1.7603;-1.4141,-.0498,-.8134;4.9247,-.8474,.1507;-4.5612,-.6445,-.8181;-4.9245,-1.5297,-.6849;1.1477,1.3607,1.3264;1.458,.5684,.7504;-5.0896,-.0738,-.245;.9134,2.1037,.6679;-1.8978,-.5153,-.1011;-2.842,-.5602,-.367;-1.1114,.5851,2.2459;-1.0105,-.1306,2.8871;4.3574,-1.3647,-.4358;4.7126,-1.2113,-1.3211;1.74,-.5915,-.2137;1.2065,-1.3714,.0694;2.679,-.8756,-.296;-.0807,.7342,-1.837;.6611,.2258,-1.4448;-.0495,.567,-2.7872;.4328,3.058,-.4827;.2341,2.3634,-1.1505;1.1628,3.5745,-.8476;-1.4846,.1639,1.4317; 0.8417542 0.4481202 0.3899363 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= 1.81D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764482698420 -688.764482698 1 6.863429355792e+02 -2.803056962579e+03 8.337804699980e+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= 3.62D+01 1.18D+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= 1.09D+00 1.29D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.06D-02 1.11D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.91D-05 5.11D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.11D-08 1.99D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.74D-11 6.68D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 4.04D-14 2.64D-08. 2 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 4.66D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.71D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.286 0.796 95.149 -0.744 -1.031 92.726 89.941 1.109 89.047 -0.666 -0.515 87.540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4395.400S Tue Aug 1 12:30:23 2023 -19.17663 -19.14200 -19.14064 -19.13875 -19.13700 -19.13700 -19.13155 -19.12711 -19.12502 -1.08220 -1.03389 -1.03143 -1.03042 -1.02577 -1.02254 -1.01663 -1.00908 -1.00159 -0.57287 -0.57241 -0.55860 -0.54731 -0.54510 -0.54293 -0.54167 -0.53976 -0.53636 -0.52852 -0.44987 -0.43990 -0.42433 -0.41598 -0.41016 -0.40881 -0.40239 -0.38838 -0.37775 -0.34403 -0.33880 -0.33781 -0.33654 -0.33534 -0.33326 -0.32837 -0.32498 0.00109 0.02506 0.03893 0.04555 0.05427 0.07154 0.09049 0.09978 0.10532 0.10835 0.11131 0.12379 0.12635 0.13192 0.13685 0.14761 0.14917 0.15556 0.16104 0.16749 0.17183 0.17524 0.18290 0.18695 0.19222 0.19554 0.20012 0.20597 0.21726 0.22149 0.23058 0.23714 0.24199 0.25154 0.25850 0.26400 0.26711 0.27146 0.27412 0.28446 0.28578 0.29276 0.29627 0.30433 0.30832 0.31359 0.32267 0.34666 0.36322 0.37809 0.40871 0.41823 0.44282 0.46017 0.47786 0.48659 0.48730 0.50630 0.50841 0.51470 0.51813 0.52792 0.54712 0.55405 0.56726 0.58156 0.59872 0.61033 0.62582 0.63891 0.65331 0.67886 0.69598 0.70478 0.90390 0.91179 0.91960 0.92482 0.94458 0.94926 0.96063 0.96352 0.99031 0.99905 1.00611 1.01507 1.02154 1.03381 1.03606 1.05099 1.06118 1.06770 1.07204 1.08014 1.08748 1.09409 1.10237 1.10771 1.11917 1.13028 1.16970 1.19954 1.21925 1.24393 1.24865 1.26594 1.27735 1.28363 1.29102 1.29710 1.29995 1.30569 1.32374 1.33326 1.33885 1.36398 1.38008 1.39097 1.39702 1.40834 1.42467 1.44205 1.46449 1.49064 1.49992 1.53354 1.54522 1.56051 1.57746 1.58310 1.58929 1.59822 1.60955 1.62000 1.64208 1.66720 1.67730 1.69055 1.69764 1.70302 1.71706 1.76555 1.79662 1.81009 1.86778 1.87075 1.92341 1.96706 1.96771 2.00742 2.01736 2.02998 2.03709 2.08563 2.08647 2.15725 2.20408 2.22169 2.23627 2.24772 2.30698 2.31948 2.34154 2.35802 2.38532 2.41309 2.45642 2.52739 2.53684 2.55984 2.56315 2.56494 2.60129 2.62510 2.63787 2.68224 2.70303 2.71733 2.73606 2.75878 2.76784 2.78923 2.79157 2.80153 2.86981 2.92060 3.06574 3.08127 3.09107 3.09562 3.09944 3.11112 3.11534 3.12000 3.12865 3.13237 3.15084 3.15382 3.17862 3.18649 3.19679 3.20728 3.27217 3.28264 3.28726 3.29297 3.29936 3.30294 3.31359 3.32690 3.34207 3.36129 3.48631 3.65688 3.66260 3.68545 3.69683 3.70945 3.71002 3.75077 3.75851 3.83496 3.86332 3.86481 3.88415 3.90535 3.91114 3.92741 3.93698 3.95887 3.97820 4.95324 4.96948 4.97129 4.98993 5.00208 5.01728 5.04464 5.05973 5.15905 5.36528 5.36755 5.37885 5.38018 5.38576 5.43458 5.46771 5.51237 5.58865 5.58959 5.62640 5.63415 5.65321 5.67972 5.70010 5.71123 5.73329 5.75900 49.84893 49.85584 49.85722 49.87922 49.89145 49.90356 49.91803 49.96228 49.98788 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 -0.732761 0.327533 0.409035 0.499230 0.363505 0.325540 -0.644213 0.323991 -0.616586 0.477923 0.324000 0.473905 -0.845967 0.497948 -0.714821 0.318616 -0.646659 0.326071 -0.873032 0.413541 0.516919 -0.672221 0.361595 0.349421 -0.714214 0.393963 0.335892 0.421849 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 0.003806 0.003778 0.834472 0.015486 0.025643 0.004952 0.057428 0.038794 0.015641 1.00000 1.02119056e+00 -4.97613114e-01 -1.63276843e+00 9.72858637e+01 7.96461941e-01 9.51494412e+01 -7.44156213e-01 -1.03141230e+00 9.27256061e+01 -13.2002 -6.3468 -0.0009 -0.0003 0.0007 8.3619 20.2357 26.4886 33.3894 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 19.6012 24.4903 33.2525 35.9081 42.7108 57.1605 71.2624 80.2442 90.9067 111.0003 128.5514 140.3968 147.7288 166.7033 199.6945 204.4433 210.7954 217.4227 245.0082 252.1462 268.5499 272.0987 279.0793 281.8764 289.0051 305.7102 315.0701 328.5286 344.3275 353.8451 362.2898 382.0054 396.8180 449.9506 492.4011 561.9966 628.4618 658.5696 678.6188 705.8820 750.5800 767.2186 794.7221 821.2326 840.6516 896.9928 978.3277 1040.2833 1411.7974 1592.5392 1597.5773 1601.6652 1605.0710 1611.2425 1615.1132 1626.6891 1635.5527 1723.6330 1757.3669 2520.3155 2605.6369 2821.1618 3296.4922 3346.8947 3395.7348 3423.4572 3431.5255 3481.8289 3490.9850 3542.7086 3776.3283 3777.2631 3818.4525 3821.4492 3827.7804 3830.6539 3856.6227 3857.0042 5.2063 5.1261 4.6786 5.2184 5.0538 5.3452 5.9776 5.2679 5.5395 6.4281 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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 -688.7644827 8.654E-10 1.296E-5 0.2310633 0.254796 -688.5096867 -688.5087425 -688.587862 9.6931272,4.4916323,-14.1847595,-22.8402512,-2.6413432,5.6400046 C01[X(H19O9)] -0.1588309 -1.7431103 -0.9448392 -0.9020746 0.132849 0.216662 0.116474 -0.9989019 0.0884249 0.2270579 0.1173162 -0.9506332 0.3209468 -0.0498526 -0.049809 -0.0059087 0.3910135 0.0115629 -0.0776863 -0.0151351 0.389935 0.3430264 0.0123948 -0.0584507 -0.0039283 0.7462203 -0.2901447 -0.0493236 -0.2913274 0.6551225 0.9384097 -0.5639904 -0.2820836 -0.5602667 0.933294 0.3252014 -0.2869776 0.3234973 0.537611 0.5452779 -0.1543837 -0.2245191 -0.1622345 0.5746281 0.2053444 -0.2066668 0.1829813 0.5097608 0.3118869 0.0245404 -0.0102413 0.0467053 0.4023969 -0.0196682 0.0244465 -0.0348901 0.4222371 -0.8754433 0.0816976 -0.1600252 0.081707 -0.7592592 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6881,-.896,1.6949;-2.4291,-1.4987,1.5558;-1.8212,-.1675,1.0491;1.4021,1.1247,1.0098;-1.1895,.6657,-.9277;2.5696,-4.0125,1.4659;-3.6317,2.7169,-1.2213;-4.4603,2.6137,-.7352;2.0588,.416,.6587;1.5298,-.4642,.6233;-3.4016,3.6495,-1.1186;2.2558,.6571,-.3127;-1.6329,1.1199,-.1827;-2.3441,1.6812,-.5612;.3147,2.1347,1.4033;.0469,1.9985,2.3216;1.6721,-4.1087,1.1213;1.7615,-4.6984,.3613;.6109,-1.6789,.4371;-.2093,-1.5358,.966;.9861,-2.555,.6837;-.0613,-.4063,-1.937;.16,-1.0309,-1.2135;-.4269,-.9411,-2.6526;2.3085,.9628,-1.8519;1.4976,.4684,-2.1084;3.0433,.5071,-2.2823;-.4535,1.8381,.8541; 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/ CONF134 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 45 594.1811979788 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) -0.0245264898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965265 0.000000 0.982593 1.548700 0.000000 3.755185 4.675258 3.472815 0.000000 3.092876 3.519856 2.236326 3.268191 0.000000 5.281365 5.595883 5.851194 5.287900 6.461145 0.000000 5.033398 5.189433 4.093000 5.731661 3.202806 9.537431 0.000000 5.090059 5.127064 4.228932 6.295157 3.811763 9.908119 0.966101 0.000000 4.102971 4.961089 3.943000 1.028006 3.623688 4.530377 6.419584 7.019365 0.000000 3.418958 4.196710 3.390866 1.640113 3.328214 3.792382 6.337409 6.870172 1.027535 0.000000 5.613760 5.882456 4.665496 5.829277 3.719286 10.051986 0.966077 1.529917 6.590237 6.653977 0.000000 4.690091 5.485191 4.376795 1.642092 3.499855 5.006705 6.303328 7.008058 1.020066 1.631091 6.450671 0.000000 2.755404 3.242448 1.791684 3.260842 0.978807 6.835258 2.761224 3.245089 3.851294 3.627872 3.225426 3.918365 0.000000 3.487476 3.821122 2.506857 4.100211 1.580722 7.789242 1.779409 2.319023 4.740784 4.583963 2.302911 4.719143 0.981917 0.000000 3.644304 4.555551 3.160267 1.535356 3.139153 6.548003 4.775096 5.253823 2.559337 2.972965 4.739815 2.982588 2.708901 3.336797 0.000000 3.432331 4.352868 3.130570 2.078674 3.723352 6.574837 5.157547 5.480589 3.052427 3.338796 5.143279 3.690279 3.140859 3.758758 0.966193 0.000000 4.684141 4.880622 5.266962 5.241467 5.931460 0.966130 8.955835 9.286726 4.564651 3.681123 9.536766 5.010915 6.321518 7.244556 6.395396 6.432674 0.000000 5.304415 5.406133 5.817030 5.870078 6.256510 1.530883 9.304764 9.663348 5.131657 4.248677 9.926552 5.420297 6.758027 7.642429 7.061857 7.185489 0.966167 0.000000 2.735074 3.244352 2.928141 2.968827 3.256005 3.215684 6.330363 6.746696 2.556209 1.534471 6.849317 2.953755 3.640374 4.584676 3.945208 4.170482 2.738247 3.232173 0.000000 1.768444 2.297103 2.115926 3.110682 3.064919 3.755844 5.880699 6.179255 3.008039 2.071271 6.436165 3.538446 3.224722 4.151969 3.733342 3.793978 3.191174 3.775201 0.986446 0.000000 3.305502 3.679678 3.703320 3.717460 4.207512 2.289891 7.262685 7.641478 3.158856 2.161245 7.810067 3.594792 4.595109 5.530445 4.791852 4.929455 1.753828 2.302011 0.984457 1.596127 0.000000 4.009633 4.358871 3.474332 3.628860 1.854904 5.613041 4.797371 5.469537 3.450899 3.014969 5.317641 3.022937 2.806601 3.385522 4.213690 4.891847 5.105439 5.198739 2.776249 3.118521 3.547104 0.000000 3.448530 3.819843 3.128839 3.336479 2.186600 4.677133 5.331334 5.904114 3.033855 2.360386 5.882209 2.837839 2.983791 3.748521 4.110001 4.656898 4.148559 4.300634 1.829639 2.267495 2.569952 0.981097 0.000000 4.527020 4.693715 4.030538 4.585339 2.477605 5.947678 5.069597 5.708016 4.357199 3.845475 5.681199 3.902077 3.435535 3.863441 5.143959 5.797257 5.355553 5.290568 3.341783 3.673635 3.966371 0.965276 1.556774 0.000000 5.657538 6.333759 5.171799 3.006152 3.630221 5.985850 6.225808 7.056083 2.581569 2.961330 6.353052 1.570171 4.283192 4.881472 3.993063 4.858526 5.913124 6.103019 3.885854 4.530234 4.533557 2.738165 2.999777 3.427556 0.000000 5.145449 5.719724 4.624775 3.187957 2.941688 5.831307 5.670331 6.479503 2.823984 2.886748 5.924640 1.958392 3.732709 4.315494 4.062978 4.906194 5.604588 5.732808 3.446263 4.047539 4.147127 1.795700 2.199561 2.446676 0.983792 0.000000 6.338248 6.978685 5.934370 3.730036 4.447137 5.890762 7.110927 7.945751 3.102795 3.417185 7.264029 2.126546 5.162493 5.776269 4.866022 5.692004 5.896637 5.977361 4.253268 5.030383 4.733490 3.254533 3.438242 3.778399 0.965892 1.555958 0.000000 3.115560 3.940826 2.435405 1.994070 2.256370 6.613881 3.896219 4.379669 2.893494 3.047450 3.982991 3.177504 1.726763 2.366892 0.989781 1.558768 6.320905 6.919199 3.698164 3.384580 4.626153 3.602934 3.589191 4.474523 3.964430 3.802510 4.882225 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:-.0816,-2.4784,.5621;-.133,-3.2346,-.0356;-.8299,-1.8947,.3073;.2644,1.0636,1.7603;-1.4141,-.0498,-.8134;4.9247,-.8474,.1507;-4.5612,-.6445,-.8181;-4.9245,-1.5297,-.6849;1.1477,1.3607,1.3264;1.458,.5684,.7504;-5.0896,-.0738,-.245;.9134,2.1037,.6679;-1.8978,-.5153,-.1011;-2.842,-.5602,-.367;-1.1114,.5851,2.2459;-1.0105,-.1306,2.8871;4.3574,-1.3647,-.4358;4.7126,-1.2113,-1.3211;1.74,-.5915,-.2137;1.2065,-1.3714,.0694;2.679,-.8756,-.296;-.0807,.7342,-1.837;.6611,.2258,-1.4448;-.0495,.567,-2.7872;.4328,3.058,-.4827;.2341,2.3634,-1.1505;1.1628,3.5745,-.8476;-1.4846,.1639,1.4317; 0.8417542 0.4481202 0.3899363 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= 1.81D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764482698446 -688.764482698 1 6.863429322547e+02 -2.803056961790e+03 8.337804725331e+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. PT82.700S Tue Aug 1 12:30:34 2023 -19.17663 -19.14200 -19.14064 -19.13875 -19.13700 -19.13700 -19.13155 -19.12711 -19.12502 -1.08220 -1.03389 -1.03143 -1.03042 -1.02577 -1.02254 -1.01663 -1.00908 -1.00159 -0.57287 -0.57241 -0.55860 -0.54731 -0.54510 -0.54293 -0.54167 -0.53976 -0.53636 -0.52852 -0.44987 -0.43990 -0.42433 -0.41598 -0.41016 -0.40881 -0.40239 -0.38838 -0.37775 -0.34403 -0.33880 -0.33781 -0.33654 -0.33534 -0.33326 -0.32837 -0.32498 0.00109 0.02506 0.03893 0.04555 0.05427 0.07154 0.09049 0.09978 0.10532 0.10835 0.11131 0.12379 0.12635 0.13192 0.13685 0.14761 0.14917 0.15556 0.16104 0.16749 0.17183 0.17524 0.18290 0.18695 0.19222 0.19554 0.20012 0.20597 0.21726 0.22149 0.23058 0.23714 0.24199 0.25154 0.25850 0.26400 0.26711 0.27146 0.27412 0.28446 0.28578 0.29276 0.29627 0.30433 0.30832 0.31359 0.32267 0.34666 0.36322 0.37809 0.40871 0.41823 0.44282 0.46017 0.47786 0.48659 0.48730 0.50630 0.50841 0.51470 0.51813 0.52792 0.54712 0.55405 0.56726 0.58156 0.59872 0.61033 0.62582 0.63891 0.65331 0.67886 0.69598 0.70478 0.90390 0.91179 0.91960 0.92482 0.94458 0.94926 0.96063 0.96352 0.99031 0.99905 1.00611 1.01507 1.02154 1.03381 1.03606 1.05099 1.06118 1.06770 1.07204 1.08014 1.08748 1.09409 1.10237 1.10771 1.11917 1.13028 1.16970 1.19955 1.21925 1.24393 1.24865 1.26594 1.27735 1.28363 1.29102 1.29710 1.29995 1.30569 1.32374 1.33326 1.33885 1.36398 1.38008 1.39097 1.39702 1.40834 1.42467 1.44205 1.46449 1.49064 1.49992 1.53354 1.54522 1.56051 1.57746 1.58310 1.58929 1.59822 1.60955 1.62000 1.64208 1.66720 1.67730 1.69055 1.69764 1.70302 1.71706 1.76555 1.79662 1.81009 1.86778 1.87075 1.92341 1.96706 1.96771 2.00742 2.01736 2.02998 2.03709 2.08563 2.08647 2.15725 2.20408 2.22169 2.23627 2.24772 2.30698 2.31948 2.34154 2.35802 2.38532 2.41309 2.45642 2.52739 2.53684 2.55984 2.56315 2.56494 2.60129 2.62510 2.63787 2.68224 2.70303 2.71733 2.73606 2.75878 2.76784 2.78923 2.79157 2.80153 2.86981 2.92060 3.06574 3.08127 3.09107 3.09562 3.09944 3.11112 3.11534 3.12000 3.12865 3.13237 3.15084 3.15382 3.17862 3.18649 3.19679 3.20728 3.27217 3.28264 3.28726 3.29297 3.29936 3.30294 3.31359 3.32690 3.34207 3.36129 3.48631 3.65688 3.66260 3.68545 3.69683 3.70945 3.71002 3.75077 3.75851 3.83496 3.86332 3.86481 3.88415 3.90535 3.91114 3.92741 3.93698 3.95887 3.97820 4.95324 4.96948 4.97129 4.98993 5.00208 5.01728 5.04464 5.05973 5.15905 5.36528 5.36755 5.37885 5.38018 5.38576 5.43458 5.46771 5.51237 5.58865 5.58959 5.62640 5.63415 5.65321 5.67972 5.70010 5.71123 5.73329 5.75900 49.84893 49.85584 49.85722 49.87922 49.89145 49.90356 49.91803 49.96228 49.98788 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 -0.732761 0.327533 0.409035 0.499229 0.363505 0.325540 -0.644213 0.323991 -0.616586 0.477923 0.324000 0.473905 -0.845967 0.497948 -0.714821 0.318616 -0.646659 0.326071 -0.873031 0.413540 0.516919 -0.672221 0.361595 0.349421 -0.714213 0.393963 0.335892 0.421849 1.00000 2.5956 -1.2648 -4.1501 5.0557 2.6642 -51.0773 -46.8227 16.4257 -11.4562 -2.3674 34.4095 -19.3320 -15.0775 16.4257 -11.4562 -2.3674 -3.0594 -5.0731 -21.0204 -3.8546 -31.9396 -12.6381 24.9063 -3.0099 -34.6697 0.0049 -250.6812 -756.5102 -378.8586 168.2850 -206.1627 176.0387 -1.9344 -56.2543 -44.1293 -432.9913 -423.2379 -242.9587 22.4071 -15.2389 0.7440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-005 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF134 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7644827 RMSD=1.076e-09 Dipole=-0.1588306,-1.7431102,-0.9448392 Quadrupole=9.6931277,4.4916326,-14.1847604,-22.8402515,-2.6413432,5.6400057 PG=C01 [X(H19O9)] 0 -1.6880805683 -0.8959977609 1.6949419921 0 -2.4290926613 -1.4987320933 1.5558390217 0 -1.821170363 -0.1675178224 1.0491144482 0 1.4020537341 1.1246607422 1.0097943112 0 -1.1895418533 0.6656905739 -0.9277423572 0 2.5695720191 -4.0125296419 1.4659386446 0 -3.6317426456 2.7169023444 -1.2212592422 0 -4.460259719 2.6137307528 -0.7351865047 0 2.0588242059 0.4159990081 0.6587286217 0 1.529756037 -0.4641508212 0.6233501811 0 -3.4016196457 3.6495408754 -1.1186255458 0 2.2558303578 0.6570773569 -0.312663949 0 -1.6329320933 1.1199019537 -0.1826517506 0 -2.344140897 1.6811870525 -0.5612034928 0 0.3146775605 2.1346544229 1.4032980453 0 0.0468890717 1.9984927544 2.3215998609 0 1.6721240839 -4.1086555205 1.12133267 0 1.7615439859 -4.6983975072 0.3612758729 0 0.6109255188 -1.6789146658 0.4370697014 0 -0.2093077901 -1.5357793583 0.9660365257 0 0.9861068096 -2.5550324901 0.6836720676 0 -0.0612806124 -0.4062866915 -1.9369802421 0 0.1599704255 -1.0308932474 -1.213471445 0 -0.4268552508 -0.9410683798 -2.65260734 0 2.3084840608 0.96284461 -1.8518749769 0 1.4975762778 0.4684186371 -2.1084247621 0 3.0433012019 0.5071068508 -2.2823327482 0 -0.4534880768 1.8381236037 0.8540637611 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:-1.6881,-.896,1.6949;-2.4291,-1.4987,1.5558;-1.8212,-.1675,1.0491;1.4021,1.1247,1.0098;-1.1895,.6657,-.9277;2.5696,-4.0125,1.4659;-3.6317,2.7169,-1.2213;-4.4603,2.6137,-.7352;2.0588,.416,.6587;1.5298,-.4642,.6233;-3.4016,3.6495,-1.1186;2.2558,.6571,-.3127;-1.6329,1.1199,-.1827;-2.3441,1.6812,-.5612;.3147,2.1347,1.4033;.0469,1.9985,2.3216;1.6721,-4.1087,1.1213;1.7615,-4.6984,.3613;.6109,-1.6789,.4371;-.2093,-1.5358,.966;.9861,-2.555,.6837;-.0613,-.4063,-1.937;.16,-1.0309,-1.2135;-.4269,-.9411,-2.6526;2.3085,.9628,-1.8519;1.4976,.4684,-2.1084;3.0433,.5071,-2.2823;-.4535,1.8381,.8541; 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/ CONF134 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 45 594.1811979788 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) -0.0245264898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965265 0.000000 0.982593 1.548700 0.000000 3.755185 4.675258 3.472815 0.000000 3.092876 3.519856 2.236326 3.268191 0.000000 5.281365 5.595883 5.851194 5.287900 6.461145 0.000000 5.033398 5.189433 4.093000 5.731661 3.202806 9.537431 0.000000 5.090059 5.127064 4.228932 6.295157 3.811763 9.908119 0.966101 0.000000 4.102971 4.961089 3.943000 1.028006 3.623688 4.530377 6.419584 7.019365 0.000000 3.418958 4.196710 3.390866 1.640113 3.328214 3.792382 6.337409 6.870172 1.027535 0.000000 5.613760 5.882456 4.665496 5.829277 3.719286 10.051986 0.966077 1.529917 6.590237 6.653977 0.000000 4.690091 5.485191 4.376795 1.642092 3.499855 5.006705 6.303328 7.008058 1.020066 1.631091 6.450671 0.000000 2.755404 3.242448 1.791684 3.260842 0.978807 6.835258 2.761224 3.245089 3.851294 3.627872 3.225426 3.918365 0.000000 3.487476 3.821122 2.506857 4.100211 1.580722 7.789242 1.779409 2.319023 4.740784 4.583963 2.302911 4.719143 0.981917 0.000000 3.644304 4.555551 3.160267 1.535356 3.139153 6.548003 4.775096 5.253823 2.559337 2.972965 4.739815 2.982588 2.708901 3.336797 0.000000 3.432331 4.352868 3.130570 2.078674 3.723352 6.574837 5.157547 5.480589 3.052427 3.338796 5.143279 3.690279 3.140859 3.758758 0.966193 0.000000 4.684141 4.880622 5.266962 5.241467 5.931460 0.966130 8.955835 9.286726 4.564651 3.681123 9.536766 5.010915 6.321518 7.244556 6.395396 6.432674 0.000000 5.304415 5.406133 5.817030 5.870078 6.256510 1.530883 9.304764 9.663348 5.131657 4.248677 9.926552 5.420297 6.758027 7.642429 7.061857 7.185489 0.966167 0.000000 2.735074 3.244352 2.928141 2.968827 3.256005 3.215684 6.330363 6.746696 2.556209 1.534471 6.849317 2.953755 3.640374 4.584676 3.945208 4.170482 2.738247 3.232173 0.000000 1.768444 2.297103 2.115926 3.110682 3.064919 3.755844 5.880699 6.179255 3.008039 2.071271 6.436165 3.538446 3.224722 4.151969 3.733342 3.793978 3.191174 3.775201 0.986446 0.000000 3.305502 3.679678 3.703320 3.717460 4.207512 2.289891 7.262685 7.641478 3.158856 2.161245 7.810067 3.594792 4.595109 5.530445 4.791852 4.929455 1.753828 2.302011 0.984457 1.596127 0.000000 4.009633 4.358871 3.474332 3.628860 1.854904 5.613041 4.797371 5.469537 3.450899 3.014969 5.317641 3.022937 2.806601 3.385522 4.213690 4.891847 5.105439 5.198739 2.776249 3.118521 3.547104 0.000000 3.448530 3.819843 3.128839 3.336479 2.186600 4.677133 5.331334 5.904114 3.033855 2.360386 5.882209 2.837839 2.983791 3.748521 4.110001 4.656898 4.148559 4.300634 1.829639 2.267495 2.569952 0.981097 0.000000 4.527020 4.693715 4.030538 4.585339 2.477605 5.947678 5.069597 5.708016 4.357199 3.845475 5.681199 3.902077 3.435535 3.863441 5.143959 5.797257 5.355553 5.290568 3.341783 3.673635 3.966371 0.965276 1.556774 0.000000 5.657538 6.333759 5.171799 3.006152 3.630221 5.985850 6.225808 7.056083 2.581569 2.961330 6.353052 1.570171 4.283192 4.881472 3.993063 4.858526 5.913124 6.103019 3.885854 4.530234 4.533557 2.738165 2.999777 3.427556 0.000000 5.145449 5.719724 4.624775 3.187957 2.941688 5.831307 5.670331 6.479503 2.823984 2.886748 5.924640 1.958392 3.732709 4.315494 4.062978 4.906194 5.604588 5.732808 3.446263 4.047539 4.147127 1.795700 2.199561 2.446676 0.983792 0.000000 6.338248 6.978685 5.934370 3.730036 4.447137 5.890762 7.110927 7.945751 3.102795 3.417185 7.264029 2.126546 5.162493 5.776269 4.866022 5.692004 5.896637 5.977361 4.253268 5.030383 4.733490 3.254533 3.438242 3.778399 0.965892 1.555958 0.000000 3.115560 3.940826 2.435405 1.994070 2.256370 6.613881 3.896219 4.379669 2.893494 3.047450 3.982991 3.177504 1.726763 2.366892 0.989781 1.558768 6.320905 6.919199 3.698164 3.384580 4.626153 3.602934 3.589191 4.474523 3.964430 3.802510 4.882225 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:-.0816,-2.4784,.5621;-.133,-3.2346,-.0356;-.8299,-1.8947,.3073;.2644,1.0636,1.7603;-1.4141,-.0498,-.8134;4.9247,-.8474,.1507;-4.5612,-.6445,-.8181;-4.9245,-1.5297,-.6849;1.1477,1.3607,1.3264;1.458,.5684,.7504;-5.0896,-.0738,-.245;.9134,2.1037,.6679;-1.8978,-.5153,-.1011;-2.842,-.5602,-.367;-1.1114,.5851,2.2459;-1.0105,-.1306,2.8871;4.3574,-1.3647,-.4358;4.7126,-1.2113,-1.3211;1.74,-.5915,-.2137;1.2065,-1.3714,.0694;2.679,-.8756,-.296;-.0807,.7342,-1.837;.6611,.2258,-1.4448;-.0495,.567,-2.7872;.4328,3.058,-.4827;.2341,2.3634,-1.1505;1.1628,3.5745,-.8476;-1.4846,.1639,1.4317; 0.8417542 0.4481202 0.3899363 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= 1.81D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.764482698446 -688.764482698 1 6.863429322547e+02 -2.803056961790e+03 8.337804725331e+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. PT1410.200S Tue Aug 1 12:33:54 2023 -19.17663 -19.14200 -19.14064 -19.13875 -19.13700 -19.13700 -19.13155 -19.12711 -19.12502 -1.08220 -1.03389 -1.03143 -1.03042 -1.02577 -1.02254 -1.01663 -1.00908 -1.00159 -0.57287 -0.57241 -0.55860 -0.54731 -0.54510 -0.54293 -0.54167 -0.53976 -0.53636 -0.52852 -0.44987 -0.43990 -0.42433 -0.41598 -0.41016 -0.40881 -0.40239 -0.38838 -0.37775 -0.34403 -0.33880 -0.33781 -0.33654 -0.33534 -0.33326 -0.32837 -0.32498 0.00109 0.02506 0.03893 0.04555 0.05427 0.07154 0.09049 0.09978 0.10532 0.10835 0.11131 0.12379 0.12635 0.13192 0.13685 0.14761 0.14917 0.15556 0.16104 0.16749 0.17183 0.17524 0.18290 0.18695 0.19222 0.19554 0.20012 0.20597 0.21726 0.22149 0.23058 0.23714 0.24199 0.25154 0.25850 0.26400 0.26711 0.27146 0.27412 0.28446 0.28578 0.29276 0.29627 0.30433 0.30832 0.31359 0.32267 0.34666 0.36322 0.37809 0.40871 0.41823 0.44282 0.46017 0.47786 0.48659 0.48730 0.50630 0.50841 0.51470 0.51813 0.52792 0.54712 0.55405 0.56726 0.58156 0.59872 0.61033 0.62582 0.63891 0.65331 0.67886 0.69598 0.70478 0.90390 0.91179 0.91960 0.92482 0.94458 0.94926 0.96063 0.96352 0.99031 0.99905 1.00611 1.01507 1.02154 1.03381 1.03606 1.05099 1.06118 1.06770 1.07204 1.08014 1.08748 1.09409 1.10237 1.10771 1.11917 1.13028 1.16970 1.19955 1.21925 1.24393 1.24865 1.26594 1.27735 1.28363 1.29102 1.29710 1.29995 1.30569 1.32374 1.33326 1.33885 1.36398 1.38008 1.39097 1.39702 1.40834 1.42467 1.44205 1.46449 1.49064 1.49992 1.53354 1.54522 1.56051 1.57746 1.58310 1.58929 1.59822 1.60955 1.62000 1.64208 1.66720 1.67730 1.69055 1.69764 1.70302 1.71706 1.76555 1.79662 1.81009 1.86778 1.87075 1.92341 1.96706 1.96771 2.00742 2.01736 2.02998 2.03709 2.08563 2.08647 2.15725 2.20408 2.22169 2.23627 2.24772 2.30698 2.31948 2.34154 2.35802 2.38532 2.41309 2.45642 2.52739 2.53684 2.55984 2.56315 2.56494 2.60129 2.62510 2.63787 2.68224 2.70303 2.71733 2.73606 2.75878 2.76784 2.78923 2.79157 2.80153 2.86981 2.92060 3.06574 3.08127 3.09107 3.09562 3.09944 3.11112 3.11534 3.12000 3.12865 3.13237 3.15084 3.15382 3.17862 3.18649 3.19679 3.20728 3.27217 3.28264 3.28726 3.29297 3.29936 3.30294 3.31359 3.32690 3.34207 3.36129 3.48631 3.65688 3.66260 3.68545 3.69683 3.70945 3.71002 3.75077 3.75851 3.83496 3.86332 3.86481 3.88415 3.90535 3.91114 3.92741 3.93698 3.95887 3.97820 4.95324 4.96948 4.97129 4.98993 5.00208 5.01728 5.04464 5.05973 5.15905 5.36528 5.36755 5.37885 5.38018 5.38576 5.43458 5.46771 5.51237 5.58865 5.58959 5.62640 5.63415 5.65321 5.67972 5.70010 5.71123 5.73329 5.75900 49.84893 49.85584 49.85722 49.87922 49.89145 49.90356 49.91803 49.96228 49.98788 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 -0.732761 0.327533 0.409035 0.499229 0.363505 0.325540 -0.644213 0.323991 -0.616586 0.477923 0.324000 0.473905 -0.845967 0.497948 -0.714821 0.318616 -0.646659 0.326071 -0.873031 0.413540 0.516919 -0.672221 0.361595 0.349421 -0.714213 0.393963 0.335892 0.421849 1.00000 2.5956 -1.2648 -4.1501 5.0557 2.6642 -51.0773 -46.8227 16.4257 -11.4562 -2.3674 34.4095 -19.3320 -15.0775 16.4257 -11.4562 -2.3674 -3.0594 -5.0731 -21.0204 -3.8546 -31.9396 -12.6381 24.9063 -3.0099 -34.6697 0.0049 -250.6812 -756.5102 -378.8586 168.2850 -206.1627 176.0387 -1.9344 -56.2543 -44.1293 -432.9913 -423.2379 -242.9587 22.4071 -15.2389 0.7440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-005 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF134 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7644827 RMSD=1.076e-09 Dipole=-0.1588306,-1.7431102,-0.9448392 Quadrupole=9.6931277,4.4916326,-14.1847604,-22.8402515,-2.6413432,5.6400057 PG=C01 [X(H19O9)] 0 -1.6880805683 -0.8959977609 1.6949419921 0 -2.4290926613 -1.4987320933 1.5558390217 0 -1.821170363 -0.1675178224 1.0491144482 0 1.4020537341 1.1246607422 1.0097943112 0 -1.1895418533 0.6656905739 -0.9277423572 0 2.5695720191 -4.0125296419 1.4659386446 0 -3.6317426456 2.7169023444 -1.2212592422 0 -4.460259719 2.6137307528 -0.7351865047 0 2.0588242059 0.4159990081 0.6587286217 0 1.529756037 -0.4641508212 0.6233501811 0 -3.4016196457 3.6495408754 -1.1186255458 0 2.2558303578 0.6570773569 -0.312663949 0 -1.6329320933 1.1199019537 -0.1826517506 0 -2.344140897 1.6811870525 -0.5612034928 0 0.3146775605 2.1346544229 1.4032980453 0 0.0468890717 1.9984927544 2.3215998609 0 1.6721240839 -4.1086555205 1.12133267 0 1.7615439859 -4.6983975072 0.3612758729 0 0.6109255188 -1.6789146658 0.4370697014 0 -0.2093077901 -1.5357793583 0.9660365257 0 0.9861068096 -2.5550324901 0.6836720676 0 -0.0612806124 -0.4062866915 -1.9369802421 0 0.1599704255 -1.0308932474 -1.213471445 0 -0.4268552508 -0.9410683798 -2.65260734 0 2.3084840608 0.96284461 -1.8518749769 0 1.4975762778 0.4684186371 -2.1084247621 0 3.0433012019 0.5071068508 -2.2823327482 0 -0.4534880768 1.8381236037 0.8540637611 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:-1.6881,-.896,1.6949;-2.4291,-1.4987,1.5558;-1.8212,-.1675,1.0491;1.4021,1.1247,1.0098;-1.1895,.6657,-.9277;2.5696,-4.0125,1.4659;-3.6317,2.7169,-1.2213;-4.4603,2.6137,-.7352;2.0588,.416,.6587;1.5298,-.4642,.6233;-3.4016,3.6495,-1.1186;2.2558,.6571,-.3127;-1.6329,1.1199,-.1827;-2.3441,1.6812,-.5612;.3147,2.1347,1.4033;.0469,1.9985,2.3216;1.6721,-4.1087,1.1213;1.7615,-4.6984,.3613;.6109,-1.6789,.4371;-.2093,-1.5358,.966;.9861,-2.555,.6837;-.0613,-.4063,-1.937;.16,-1.0309,-1.2135;-.4269,-.9411,-2.6526;2.3085,.9628,-1.8519;1.4976,.4684,-2.1084;3.0433,.5071,-2.2823;-.4535,1.8381,.8541; 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/ CONF134 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 45 594.1811979788 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) -0.0245264898 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965265 0.000000 0.982593 1.548700 0.000000 3.755185 4.675258 3.472815 0.000000 3.092876 3.519856 2.236326 3.268191 0.000000 5.281365 5.595883 5.851194 5.287900 6.461145 0.000000 5.033398 5.189433 4.093000 5.731661 3.202806 9.537431 0.000000 5.090059 5.127064 4.228932 6.295157 3.811763 9.908119 0.966101 0.000000 4.102971 4.961089 3.943000 1.028006 3.623688 4.530377 6.419584 7.019365 0.000000 3.418958 4.196710 3.390866 1.640113 3.328214 3.792382 6.337409 6.870172 1.027535 0.000000 5.613760 5.882456 4.665496 5.829277 3.719286 10.051986 0.966077 1.529917 6.590237 6.653977 0.000000 4.690091 5.485191 4.376795 1.642092 3.499855 5.006705 6.303328 7.008058 1.020066 1.631091 6.450671 0.000000 2.755404 3.242448 1.791684 3.260842 0.978807 6.835258 2.761224 3.245089 3.851294 3.627872 3.225426 3.918365 0.000000 3.487476 3.821122 2.506857 4.100211 1.580722 7.789242 1.779409 2.319023 4.740784 4.583963 2.302911 4.719143 0.981917 0.000000 3.644304 4.555551 3.160267 1.535356 3.139153 6.548003 4.775096 5.253823 2.559337 2.972965 4.739815 2.982588 2.708901 3.336797 0.000000 3.432331 4.352868 3.130570 2.078674 3.723352 6.574837 5.157547 5.480589 3.052427 3.338796 5.143279 3.690279 3.140859 3.758758 0.966193 0.000000 4.684141 4.880622 5.266962 5.241467 5.931460 0.966130 8.955835 9.286726 4.564651 3.681123 9.536766 5.010915 6.321518 7.244556 6.395396 6.432674 0.000000 5.304415 5.406133 5.817030 5.870078 6.256510 1.530883 9.304764 9.663348 5.131657 4.248677 9.926552 5.420297 6.758027 7.642429 7.061857 7.185489 0.966167 0.000000 2.735074 3.244352 2.928141 2.968827 3.256005 3.215684 6.330363 6.746696 2.556209 1.534471 6.849317 2.953755 3.640374 4.584676 3.945208 4.170482 2.738247 3.232173 0.000000 1.768444 2.297103 2.115926 3.110682 3.064919 3.755844 5.880699 6.179255 3.008039 2.071271 6.436165 3.538446 3.224722 4.151969 3.733342 3.793978 3.191174 3.775201 0.986446 0.000000 3.305502 3.679678 3.703320 3.717460 4.207512 2.289891 7.262685 7.641478 3.158856 2.161245 7.810067 3.594792 4.595109 5.530445 4.791852 4.929455 1.753828 2.302011 0.984457 1.596127 0.000000 4.009633 4.358871 3.474332 3.628860 1.854904 5.613041 4.797371 5.469537 3.450899 3.014969 5.317641 3.022937 2.806601 3.385522 4.213690 4.891847 5.105439 5.198739 2.776249 3.118521 3.547104 0.000000 3.448530 3.819843 3.128839 3.336479 2.186600 4.677133 5.331334 5.904114 3.033855 2.360386 5.882209 2.837839 2.983791 3.748521 4.110001 4.656898 4.148559 4.300634 1.829639 2.267495 2.569952 0.981097 0.000000 4.527020 4.693715 4.030538 4.585339 2.477605 5.947678 5.069597 5.708016 4.357199 3.845475 5.681199 3.902077 3.435535 3.863441 5.143959 5.797257 5.355553 5.290568 3.341783 3.673635 3.966371 0.965276 1.556774 0.000000 5.657538 6.333759 5.171799 3.006152 3.630221 5.985850 6.225808 7.056083 2.581569 2.961330 6.353052 1.570171 4.283192 4.881472 3.993063 4.858526 5.913124 6.103019 3.885854 4.530234 4.533557 2.738165 2.999777 3.427556 0.000000 5.145449 5.719724 4.624775 3.187957 2.941688 5.831307 5.670331 6.479503 2.823984 2.886748 5.924640 1.958392 3.732709 4.315494 4.062978 4.906194 5.604588 5.732808 3.446263 4.047539 4.147127 1.795700 2.199561 2.446676 0.983792 0.000000 6.338248 6.978685 5.934370 3.730036 4.447137 5.890762 7.110927 7.945751 3.102795 3.417185 7.264029 2.126546 5.162493 5.776269 4.866022 5.692004 5.896637 5.977361 4.253268 5.030383 4.733490 3.254533 3.438242 3.778399 0.965892 1.555958 0.000000 3.115560 3.940826 2.435405 1.994070 2.256370 6.613881 3.896219 4.379669 2.893494 3.047450 3.982991 3.177504 1.726763 2.366892 0.989781 1.558768 6.320905 6.919199 3.698164 3.384580 4.626153 3.602934 3.589191 4.474523 3.964430 3.802510 4.882225 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:-.0816,-2.4784,.5621;-.133,-3.2346,-.0356;-.8299,-1.8947,.3073;.2644,1.0636,1.7603;-1.4141,-.0498,-.8134;4.9247,-.8474,.1507;-4.5612,-.6445,-.8181;-4.9245,-1.5297,-.6849;1.1477,1.3607,1.3264;1.458,.5684,.7504;-5.0896,-.0738,-.245;.9134,2.1037,.6679;-1.8978,-.5153,-.1011;-2.842,-.5602,-.367;-1.1114,.5851,2.2459;-1.0105,-.1306,2.8871;4.3574,-1.3647,-.4358;4.7126,-1.2113,-1.3211;1.74,-.5915,-.2137;1.2065,-1.3714,.0694;2.679,-.8756,-.296;-.0807,.7342,-1.837;.6611,.2258,-1.4448;-.0495,.567,-2.7872;.4328,3.058,-.4827;.2341,2.3634,-1.1505;1.1628,3.5745,-.8476;-1.4846,.1639,1.4317; 0.8417542 0.4481202 0.3899363 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.05D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 557 554 554 557 557 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771850294132 -688.788862951173 -0.017012657041 -688.788928822992 -0.000065871819 -688.788941510663 -0.000012687672 -688.788948383415 -0.000006872752 -688.788948437915 -0.000000054500 -688.788948477729 -0.000000039814 -688.788948477764 -0.000000000035 -688.788948477916 -0.000000000152 -688.788948478 9 6.862861838289e+02 -2.803157531371e+03 8.339133247610e+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. PT1321S Tue Aug 1 12:36:40 2023 -19.17624 -19.14171 -19.14036 -19.13862 -19.13686 -19.13682 -19.13130 -19.12698 -19.12488 -1.08125 -1.03304 -1.03051 -1.02946 -1.02477 -1.02158 -1.01566 -1.00825 -1.00077 -0.57190 -0.57142 -0.55770 -0.54630 -0.54414 -0.54181 -0.54055 -0.53886 -0.53537 -0.52758 -0.44979 -0.43991 -0.42443 -0.41620 -0.41042 -0.40907 -0.40265 -0.38845 -0.37791 -0.34434 -0.33911 -0.33812 -0.33677 -0.33567 -0.33355 -0.32863 -0.32529 0.00008 0.02417 0.03767 0.04432 0.05258 0.06963 0.08919 0.09853 0.10369 0.10682 0.10980 0.12235 0.12499 0.13071 0.13557 0.14612 0.14765 0.15446 0.15978 0.16583 0.17063 0.17378 0.18152 0.18448 0.18951 0.19378 0.19825 0.20352 0.21489 0.21808 0.22491 0.23294 0.23750 0.24732 0.25579 0.26033 0.26432 0.26772 0.26996 0.27955 0.28223 0.28911 0.29254 0.29881 0.30286 0.30900 0.31222 0.33646 0.34524 0.36524 0.39160 0.40384 0.41438 0.44692 0.45881 0.47031 0.47149 0.48440 0.48754 0.49025 0.49369 0.50178 0.51003 0.52239 0.52967 0.53707 0.54548 0.55337 0.56526 0.56925 0.58180 0.59867 0.61260 0.61722 0.62556 0.63012 0.64323 0.65350 0.67616 0.68818 0.69056 0.70010 0.70849 0.71470 0.72782 0.72948 0.73619 0.75902 0.76585 0.77444 0.77747 0.78951 0.78980 0.79506 0.81748 0.82434 0.82953 0.83227 0.83604 0.85547 0.86428 0.86838 0.88041 0.88665 0.89366 0.90421 0.91302 0.91933 0.93352 0.93744 0.94803 0.95264 0.95966 0.96631 0.97662 0.98228 0.98555 0.99846 1.00084 1.00946 1.01806 1.02196 1.03252 1.03494 1.04005 1.05555 1.07342 1.07696 1.08020 1.08876 1.09269 1.10023 1.11075 1.12091 1.12460 1.13501 1.14639 1.15003 1.15487 1.17025 1.17512 1.17924 1.18265 1.19710 1.19927 1.21338 1.22783 1.23474 1.24384 1.25594 1.26151 1.27685 1.28667 1.30688 1.31047 1.31529 1.32995 1.34122 1.35682 1.37514 1.38695 1.39494 1.41054 1.43385 1.44532 1.45034 1.45797 1.46891 1.48383 1.49667 1.51181 1.52771 1.54854 1.55486 1.56130 1.56450 1.56913 1.57270 1.58269 1.59420 1.60653 1.62780 1.64634 1.65238 1.66166 1.67845 1.69484 1.71930 1.73282 1.74688 1.76739 1.80151 1.82382 1.83683 1.86460 1.88057 1.88454 1.92600 1.97414 2.03362 2.04541 2.10109 2.12530 2.16174 2.17055 2.19893 2.24668 2.26048 2.32103 2.32603 2.39546 2.41095 2.67214 2.67368 2.69404 2.69915 2.70449 2.73727 2.75290 2.77024 2.78182 2.79166 2.79874 2.83627 2.84732 2.89467 2.90501 2.97514 2.99653 3.04352 3.07941 3.09126 3.10940 3.12187 3.13314 3.14558 3.14656 3.15737 3.17483 3.18916 3.22465 3.24548 3.27161 3.27875 3.29458 3.29773 3.31381 3.31950 3.32915 3.33884 3.34211 3.35206 3.35951 3.37886 3.38153 3.39302 3.41697 3.43289 3.43716 3.44657 3.45807 3.46767 3.47019 3.47738 3.48797 3.49447 3.50335 3.51665 3.51998 3.55382 3.56696 3.58127 3.58567 3.60594 3.60813 3.63215 3.65912 3.66039 3.76970 3.79523 3.82723 3.84775 3.89863 3.92726 3.94318 3.98033 3.98293 4.01076 4.01491 4.01786 4.02480 4.04123 4.08630 4.09215 4.11585 4.13546 4.13887 4.16178 4.17510 4.19456 4.21408 4.22195 4.22650 4.23376 4.26356 4.28543 4.32601 4.34103 4.34857 4.35888 4.38097 4.39376 4.45299 4.49327 4.55770 4.55972 4.62007 4.63136 4.65415 4.65458 4.67970 4.71405 4.73198 4.75712 4.75808 4.82298 4.84009 4.85349 4.87888 4.88338 4.89999 4.90740 4.91578 5.02537 5.06399 5.07202 5.08308 5.08671 5.09972 5.10135 5.11389 5.14068 5.15884 5.16460 5.17935 5.18898 5.21225 5.21381 5.22099 5.23633 5.24141 5.26948 5.28017 5.28826 5.30730 5.31122 5.32495 5.34196 5.35403 5.35964 5.37247 5.37894 5.38895 5.39640 5.40281 5.40711 5.41584 5.42841 5.43147 5.44308 5.46237 5.46614 5.48649 5.50167 5.51880 5.53176 5.54814 5.56788 5.57255 5.57989 5.58510 5.58927 5.59459 5.59901 5.61321 5.61679 5.65201 5.66063 5.68028 5.69174 5.70415 5.70930 5.72027 5.72053 5.74815 5.75698 5.77205 5.80952 5.83857 5.85869 5.89688 5.91109 5.94017 5.94982 6.75094 6.76276 6.92063 6.93017 6.93767 6.95436 6.96692 6.98222 6.98625 6.98809 6.99114 7.00848 7.01629 7.02495 7.03747 7.04675 7.09972 7.13446 7.18691 14.35359 14.36277 14.37170 14.37234 14.38057 14.38345 14.38923 14.39097 14.39220 14.39571 14.40091 14.40376 14.40554 14.40657 14.41772 14.42480 14.42706 14.44784 14.45165 14.46014 14.47105 14.48494 14.49402 14.51067 14.52338 14.53276 14.53690 14.63717 14.63835 14.66896 14.67726 14.68017 14.68570 14.71084 14.71317 14.86904 14.88299 15.03761 15.04213 15.04984 15.06039 15.06251 15.06527 15.06680 15.06986 49.95417 49.96360 49.98246 50.01758 50.02219 50.03253 50.05666 50.07656 50.09123 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 -0.797828 0.294890 0.483971 0.613660 0.390968 0.299409 -0.612369 0.299406 -0.792868 0.591230 0.299868 0.565543 -0.864943 0.503939 -0.806580 0.293229 -0.613033 0.299553 -0.911856 0.450010 0.523328 -0.688979 0.407919 0.303219 -0.781251 0.457043 0.296685 0.495836 1.00000 2.5447 -1.1077 -3.9289 4.8103 1.8037 -50.2143 -46.3005 15.5731 -10.8145 -2.1355 33.3741 -18.6439 -14.7301 15.5731 -10.8145 -2.1355 -2.5715 -3.7967 -19.8912 -3.0759 -31.3571 -12.6961 23.9525 -2.6392 -32.9380 -0.0654 -297.6564 -746.9623 -375.5567 160.1719 -196.3334 169.9858 -0.8301 -54.3285 -42.0721 -429.5682 -419.2969 -241.0484 23.3762 -14.5546 0.0721 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-005 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF134 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7889485 RMSD=4.172e-09 Dipole=-0.1030827,-1.6585324,-0.9056523 Quadrupole=9.3186402,4.458154,-13.7767942,-22.0040358,-2.3723049,5.1994832 PG=C01 [X(H19O9)] 0 -1.6880805683 -0.8959977609 1.6949419921 0 -2.4290926613 -1.4987320933 1.5558390217 0 -1.821170363 -0.1675178224 1.0491144482 0 1.4020537341 1.1246607422 1.0097943112 0 -1.1895418533 0.6656905739 -0.9277423572 0 2.5695720191 -4.0125296419 1.4659386446 0 -3.6317426456 2.7169023444 -1.2212592422 0 -4.460259719 2.6137307528 -0.7351865047 0 2.0588242059 0.4159990081 0.6587286217 0 1.529756037 -0.4641508212 0.6233501811 0 -3.4016196457 3.6495408754 -1.1186255458 0 2.2558303578 0.6570773569 -0.312663949 0 -1.6329320933 1.1199019537 -0.1826517506 0 -2.344140897 1.6811870525 -0.5612034928 0 0.3146775605 2.1346544229 1.4032980453 0 0.0468890717 1.9984927544 2.3215998609 0 1.6721240839 -4.1086555205 1.12133267 0 1.7615439859 -4.6983975072 0.3612758729 0 0.6109255188 -1.6789146658 0.4370697014 0 -0.2093077901 -1.5357793583 0.9660365257 0 0.9861068096 -2.5550324901 0.6836720676 0 -0.0612806124 -0.4062866915 -1.9369802421 0 0.1599704255 -1.0308932474 -1.213471445 0 -0.4268552508 -0.9410683798 -2.65260734 0 2.3084840608 0.96284461 -1.8518749769 0 1.4975762778 0.4684186371 -2.1084247621 0 3.0433012019 0.5071068508 -2.2823327482 0 -0.4534880768 1.8381236037 0.8540637611