Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization basicity/ CONF126 gas 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 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:1.644,-1.3128,-1.9273;1.9132,-1.0292,-2.8054;1.8963,-2.264,-1.8484;1.4791,1.3314,.5725;2.3248,-.2815,-.5978;-1.2475,-1.2329,.5043;-.9857,-.83,-1.308;-1.5832,-1.2422,-1.9372;.7291,1.9682,.8133;.2349,1.6269,1.6206;-.0747,-1.0636,-1.5851;-.0115,2.0018,.0117;2.5478,.2998,.1535;3.4383,.6296,.0152;2.2396,-3.9026,-1.6989;2.54,-4.4777,-2.4064;-1.309,-1.3191,1.4716;-2.1291,-1.7826,1.6535;-.8715,1.0116,2.6003;-.6625,.9492,3.5358;-1.0594,.0928,2.2703;-3.0162,2.2245,.8739;-2.577,2.0185,1.7083;-3.5034,3.0399,1.0108;-1.0274,1.9404,-.8705;-1.113,1.0178,-1.177;-1.8488,2.1365,-.3544;2.5682,-4.2822,-.8809; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228827/Gau-13387.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228827/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF126 gas 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 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9613 0.9873 1.8151 1.77 1.6808 1.0129 1.5433 0.9758 1.8749 0.9731 0.9606 0.9805 1.8568 1.0063 1.0919 1.6007 1.347 0.9597 0.9599 0.9598 0.9595 1.6413 0.9606 0.9942 0.9652 0.9597 1.6968 0.9759 0.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 9 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 19 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 106.5987 113.353 114.0203 113.1432 111.6147 98.1985 117.0105 110.5908 97.82 106.8916 115.5044 108.7057 109.9501 110.2992 105.4453 163.921 116.6785 116.8703 107.805 125.6185 122.0919 106.5031 106.5739 113.452 116.9534 118.0719 106.4268 107.7156 106.7986 107.5607 119.7797 108.3546 105.9831 106.1617 163.124 163.4883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 9 1 7 1 9 17 1 9 1 7 1 9 17 3 4 5 6 11 12 21 3 4 5 6 11 12 21 15 13 13 17 7 25 19 15 13 13 17 7 25 19 17 6 6 4 4 1 4 17 6 6 4 4 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.6631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3965 171.8077 171.7084 172.0522 180.361 172.1533 177.939 178.1367 183.3508 177.6336 180.0058 172.3303 173.8524 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 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 10 10 12 12 6 8 11 4 12 4 4 10 10 9 9 6 6 18 18 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 10 10 17 17 17 17 22 22 22 25 25 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 24 27 27 26 26 27 27 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 5 14 5 14 25 25 25 19 19 26 27 26 27 20 21 10 20 10 20 27 25 25 7 7 22 22 -172.3426 57.2406 -68.6841 64.657 -65.7598 168.3155 -53.432 176.1512 50.2265 96.1792 -37.89 -139.8844 86.0463 -23.302 -157.3713 -8.65 142.3234 -135.1857 15.7877 115.8906 -93.136 -9.7143 -139.5806 -134.0197 96.114 113.822 -16.0442 100.8765 -129.6265 -13.6504 115.8465 40.6172 165.6071 -74.299 -109.6936 9.2004 37.2293 149.1524 -79.6114 32.3116 -178.5909 60.293 -35.5371 -162.9688 -158.8584 73.7098 122.4029 17.6105 139.6396 18.4157 -95.05 -35.8311 79.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 593.8209619801 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.44D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 34 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00070 0.00119 0.00177 0.00205 0.00261 0.00411 0.00454 0.00551 0.00656 0.00802 0.00935 0.01153 0.01360 0.01371 0.01577 0.01773 0.02192 0.02459 0.02694 0.03007 0.03216 0.03592 0.03730 0.03890 0.04177 0.04253 0.04399 0.04971 0.05302 0.05623 0.05656 0.05810 0.06318 0.06559 0.07370 0.07687 0.07808 0.07885 0.07970 0.08350 0.08648 0.08832 0.09818 0.10526 0.10812 0.11290 0.11756 0.12745 0.12928 0.13539 0.14671 0.15252 0.15466 0.15623 0.16890 0.18934 0.19226 0.30542 0.43242 0.45244 0.46784 0.48715 0.49697 0.50161 0.50318 0.51269 0.51612 0.54038 0.55137 0.55277 0.55376 0.55499 0.55526 0.55540 0.55607 0.56241 0.81799 -9.87557297e-10 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 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 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 1.82331 1.86416 3.45165 3.39266 3.25310 1.90263 2.98901 1.84874 3.52660 1.84404 1.82203 1.85772 3.49245 1.88523 2.08031 3.16614 2.53716 1.81876 1.82035 1.82046 1.81815 3.19986 1.82097 1.87302 1.83562 1.81818 3.24584 1.84773 1.86758 1.85154 1.96108 2.00888 1.93994 1.97727 1.72694 2.05469 1.93794 1.65308 1.86271 2.00554 1.94640 1.93013 1.92205 1.84708 2.81088 2.08784 2.12831 1.88919 2.23076 2.18723 1.86008 1.87170 2.08222 2.15378 2.09905 1.83368 1.88168 1.88574 1.92736 2.26742 1.91358 1.84301 1.87193 2.85347 2.77585 3.12727 3.06078 2.98340 2.94361 2.98537 3.15809 2.94173 3.16279 3.07822 3.20462 3.12139 3.15878 3.03090 3.00087 -3.03767 0.95012 -1.27381 1.06494 -1.23046 2.82879 -0.96825 3.01954 0.79560 1.78147 -0.77504 -2.38727 1.33941 -0.32566 -2.88216 -0.95674 2.06602 -3.09237 -0.06962 1.27324 -1.98720 0.21761 -2.37521 -1.96810 1.72227 2.33052 -0.26230 1.74694 -2.08492 -0.25752 2.19380 0.89644 3.05318 -1.10745 -2.01612 0.06509 0.67003 2.65597 -1.39208 0.59386 -3.01633 1.14472 -0.69686 -2.94811 -3.13568 0.89625 2.42062 0.13289 2.54058 0.14599 -1.84700 -0.51258 1.52733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00005 0.00001 -0.00002 0.00006 -0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00000 0.00009 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00007 -0.00000 0.00000 0.00001 -0.00007 0.00004 0.00002 0.00002 -0.00005 -0.00003 0.00001 0.00013 -0.00007 -0.00006 0.00000 -0.00007 0.00030 0.00025 0.00029 0.00030 0.00025 0.00028 0.00017 0.00012 0.00015 -0.00024 -0.00032 -0.00022 -0.00030 -0.00014 -0.00022 -0.00014 -0.00039 -0.00007 -0.00032 -0.00016 -0.00041 -0.00002 -0.00009 -0.00006 -0.00013 -0.00008 -0.00015 0.00013 0.00029 0.00009 0.00025 -0.00004 -0.00006 -0.00008 -0.00007 -0.00000 -0.00010 -0.00005 -0.00013 -0.00008 0.00003 0.00002 0.00014 0.00013 0.00003 0.00002 -0.00002 -0.00007 -0.00008 0.00011 0.00006 0.00011 0.00014 -0.00000 0.00000 -0.00005 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00000 0.00004 -0.00000 -0.00004 0.00001 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 -0.00000 0.00001 0.00001 -0.00011 -0.00004 0.00008 0.00006 0.00000 0.00001 0.00004 -0.00005 -0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00004 0.00001 0.00002 -0.00007 0.00001 0.00001 -0.00002 0.00009 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00008 0.00000 -0.00005 0.00001 -0.00002 0.00008 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00011 -0.00009 -0.00004 -0.00001 -0.00004 0.00032 0.00027 0.00029 0.00029 0.00024 0.00026 0.00017 0.00012 0.00014 -0.00024 -0.00029 -0.00023 -0.00028 -0.00013 -0.00018 0.00005 -0.00049 0.00011 -0.00042 0.00005 -0.00049 -0.00006 -0.00010 -0.00012 -0.00015 -0.00012 -0.00015 0.00009 0.00021 0.00006 0.00019 -0.00009 -0.00011 -0.00011 -0.00004 -0.00001 -0.00011 -0.00007 -0.00012 -0.00007 -0.00002 -0.00003 0.00020 0.00019 0.00010 0.00009 0.00004 -0.00013 -0.00010 0.00016 0.00011 0.00015 0.00020 1.82331 1.86416 3.45163 3.39264 3.25312 1.90264 2.98895 1.84874 3.52658 1.84404 1.82203 1.85772 3.49249 1.88523 2.08028 3.16616 2.53722 1.81876 1.82035 1.82046 1.81815 3.19985 1.82097 1.87301 1.83562 1.81818 3.24574 1.84773 1.86759 1.85155 1.96096 2.00885 1.94002 1.97733 1.72694 2.05470 1.93798 1.65303 1.86270 2.00554 1.94640 1.93012 1.92208 1.84709 2.81089 2.08788 2.12832 1.88921 2.23070 2.18724 1.86009 1.87168 2.08231 2.15378 2.09906 1.83367 1.88169 1.88574 1.92738 2.26743 1.91360 1.84304 1.87195 2.85338 2.77585 3.12722 3.06078 2.98338 2.94369 2.98539 3.15812 2.94170 3.16277 3.07822 3.20474 3.12130 3.15874 3.03089 3.00083 -3.03734 0.95040 -1.27352 1.06523 -1.23021 2.82905 -0.96807 3.01966 0.79574 1.78123 -0.77533 -2.38750 1.33913 -0.32578 -2.88234 -0.95669 2.06553 -3.09226 -0.07004 1.27328 -1.98769 0.21754 -2.37531 -1.96822 1.72212 2.33040 -0.26245 1.74702 -2.08471 -0.25746 2.19399 0.89635 3.05307 -1.10755 -2.01617 0.06508 0.66993 2.65591 -1.39219 0.59379 -3.01635 1.14469 -0.69666 -2.94792 -3.13558 0.89634 2.42065 0.13276 2.54048 0.14614 -1.84689 -0.51243 1.52753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001155 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.139580e-09 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 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9649 0.9865 1.8265 1.7953 1.7215 1.0068 1.5817 0.9783 1.8662 0.9758 0.9642 0.9831 1.8481 0.9976 1.1009 1.6755 1.3426 0.9624 0.9633 0.9633 0.9621 1.6933 0.9636 0.9912 0.9714 0.9621 1.7176 0.9778 0.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 9 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 19 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 106.0852 112.3614 115.1004 111.1503 113.2891 98.9463 117.7252 111.0357 94.7145 106.7252 114.9092 111.5204 110.5883 110.1253 105.8299 161.0518 119.6246 121.9431 108.2429 127.8133 125.3192 106.5749 107.2406 119.3027 123.4024 120.2667 105.0624 107.8123 108.045 110.4298 129.9135 109.6401 105.5967 107.2534 163.4915 159.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 9 1 7 1 9 17 1 9 1 7 1 9 3 4 5 6 11 12 21 3 4 5 6 11 12 15 13 13 17 7 25 19 15 13 13 17 7 25 17 6 6 4 4 1 4 17 6 6 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.3696 170.936 168.6565 171.0492 180.9455 168.5485 181.2143 176.3688 183.6114 178.8425 180.9848 173.6576 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 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 10 10 12 12 6 8 11 4 12 4 4 10 10 9 9 6 6 18 18 23 23 24 12 27 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 10 10 17 17 17 17 22 22 22 25 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 24 27 27 26 26 27 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 5 14 5 14 25 25 25 19 19 26 27 26 27 20 21 10 20 10 20 27 25 25 7 7 22 -174.0454 54.438 -72.9842 61.0165 -70.5001 162.0778 -55.4765 173.0069 45.5848 102.0704 -44.4067 -136.7804 76.7425 -18.6587 -165.1358 -54.8169 118.374 -177.1797 -3.9889 72.9511 -113.8581 12.468 -136.0893 -112.7638 98.6789 133.5287 -15.0286 100.0921 -119.4574 -14.7549 125.6957 51.3622 174.9343 -63.452 -115.5154 3.7296 38.3901 152.176 -79.7602 34.0257 -172.823 65.5876 -39.9271 -168.9145 -179.6613 51.3513 138.6911 7.6142 145.5642 8.3644 -105.8253 -29.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0236636527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.838727 3.468217 1.866194 0.000000 3.263317 3.660502 3.699596 4.782048 4.283800 2.467089 0.964176 0.000000 4.447111 4.955772 5.175314 1.006829 3.156713 3.794335 3.958967 4.867361 0.000000 4.897971 5.537393 5.514548 1.647840 3.661643 3.474121 4.101061 5.007211 0.997623 0.000000 1.795317 2.371445 2.365739 3.658443 2.753051 2.401279 0.983064 1.562561 4.018141 4.292351 0.000000 4.246743 4.677457 5.067812 1.728673 3.366182 3.460252 3.287410 4.109415 1.100855 1.675200 3.496386 0.000000 2.795682 3.310240 3.304262 1.581717 0.978311 4.158447 4.016731 4.912596 2.585311 3.085842 3.465756 3.088124 0.000000 3.311515 3.649721 3.742402 2.244769 1.572549 5.112850 4.905524 5.769954 3.222007 3.786113 4.281048 3.815433 0.962448 0.000000 2.707746 3.126050 1.721467 5.779142 3.754891 4.989023 4.614371 4.869490 6.588094 6.778879 3.795004 6.595365 4.558449 4.872411 0.000000 3.390247 3.669109 2.434073 6.668045 4.648054 5.547773 5.091521 5.178451 7.443623 7.626792 4.322221 7.373084 5.486916 5.805486 0.963288 0.000000 4.476538 5.354238 4.676822 3.924934 4.309876 0.975823 2.829344 3.433474 3.879812 3.327313 3.291977 3.761176 4.390633 5.320592 5.432608 6.029960 0.000000 5.101389 5.981221 5.177856 4.883686 5.132234 1.560269 3.347935 3.741113 4.828948 4.234005 3.864235 4.674172 5.275031 6.193043 5.712176 6.197539 0.962123 0.000000 5.810977 6.576308 6.279198 3.201276 4.849479 3.193630 4.442848 5.232927 2.638973 1.675451 4.875197 2.928652 4.403463 5.178993 7.321026 8.095446 2.666088 3.344393 0.000000 6.514598 7.316438 6.904166 3.800221 5.442683 3.902698 5.306001 6.096068 3.312365 2.315855 5.693211 3.784792 4.908797 5.602194 7.810331 8.599623 3.207612 3.747478 0.963615 0.000000 5.310560 6.136461 5.685345 3.360663 4.586347 2.331708 3.821978 4.571997 3.006570 2.156995 4.279076 3.142281 4.311027 5.169566 6.622082 7.344979 1.693291 2.363613 0.991157 1.579643 0.000000 6.567050 7.095403 7.254669 4.518179 6.099638 3.912217 4.371898 4.818364 3.662548 3.301255 5.145146 3.063805 5.901016 6.723566 8.582151 9.218411 3.931880 4.424334 2.854586 3.591885 3.103253 0.000000 6.548186 7.168044 7.171894 4.192682 5.894518 3.732528 4.541611 5.112589 3.343377 2.753745 5.241784 3.025475 5.592213 6.404105 8.410507 9.095776 3.533108 4.053734 1.992143 2.646588 2.383912 0.971367 0.000000 7.496441 7.991030 8.202298 5.330237 7.008068 4.836463 5.273254 5.652683 4.415023 4.059510 6.065666 3.851055 6.770947 7.558644 9.541200 10.169516 4.814387 5.232033 3.549547 4.147207 3.906509 0.962140 1.564695 0.000000 4.402144 4.726175 5.262349 2.958061 4.061932 3.395385 2.799420 3.393059 2.439686 2.826494 3.253478 1.342609 4.062508 4.832157 6.838209 7.496044 3.918233 4.702018 3.608819 4.553028 3.642501 2.664089 3.032119 3.422507 0.000000 3.762645 4.131655 4.570078 3.178483 3.771961 2.732250 1.848125 2.417896 2.904725 3.207393 2.390591 1.908174 3.982496 4.825195 6.101816 6.697719 3.433113 4.155115 3.820936 4.779342 3.593144 3.083366 3.427366 3.923111 0.977779 0.000000 5.233327 5.625592 6.035370 3.551960 4.878417 3.498242 3.270445 3.772867 2.838151 2.939121 3.913950 1.868905 4.807575 5.606220 7.531783 8.171165 3.878828 4.569939 3.311455 4.236996 3.417715 1.717622 2.249122 2.448805 0.988283 1.583027 0.000000 3.352689 3.831680 2.410187 5.966634 4.000357 5.393457 5.280948 5.630147 6.820948 6.949901 4.488563 6.974448 4.664956 4.880605 0.963349 1.544478 5.687570 5.955863 7.457486 7.841395 6.782223 9.002621 8.734699 9.964573 7.368904 6.692934 8.040559 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:2.7359,.2787,-.9052;3.1344,.6019,-1.7223;3.4764,-.0881,-.3664;-.3208,2.0409,.2878;1.8486,1.5923,.0022;-.1336,-1.7286,.5345;.5492,-1.4015,-1.1712;.735,-2.1624,-1.7335;-1.295,1.8586,.1108;-1.7008,1.3537,.8695;1.3781,-.8752,-1.1245;-1.4049,1.2119,-.7732;1.242,2.1953,.4772;1.6643,3.0577,.5423;4.7503,-.7123,.6088;5.401,-1.3822,.3726;-.527,-1.7093,1.4273;-.5119,-2.61,1.7652;-2.4331,.1275,1.7455;-2.7222,.2836,2.6514;-1.7699,-.609,1.7616;-3.7419,-.7641,-.6295;-3.6521,-.5048,.3023;-4.6803,-.8125,-.8362;-1.5829,.3154,-1.7567;-.8824,-.3652,-1.7117;-2.4405,-.1328,-1.5557;5.0024,-.3781,1.4765; 1.0463038 0.4020902 0.3847292 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.51D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 1.94169293e+00 -5.10936379e-01 3.29669859e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.001347645 0.001808450 0.003197121 0.001137294 0.000806683 -0.003056879 0.000253148 -0.000956600 -0.000786181 -0.001413269 0.001482830 0.000759024 -0.000054104 -0.002252087 -0.002406208 -0.000129031 -0.000289104 -0.003806883 -0.000165193 0.002967999 0.003956824 -0.002113381 -0.001705455 -0.002348977 0.001252851 0.000473764 0.000865200 0.000896093 0.000537900 -0.001016384 0.002033578 -0.001328097 -0.001490334 0.000966362 -0.000187144 0.001101130 -0.001262439 0.000496143 0.001337829 0.003761731 0.000371298 -0.000066075 -0.001258600 0.002688482 -0.000072914 0.000786890 -0.002544753 -0.002826377 0.001651955 0.001489516 0.000907249 -0.002741533 -0.002669748 0.000805300 -0.002109773 0.002235143 -0.001759682 0.000002681 0.000108763 0.003167126 0.000201972 -0.000848331 0.000886333 0.001420865 -0.000980942 -0.002714224 0.002283677 -0.001472972 0.004476316 -0.003131692 0.002661828 0.000629512 -0.001057575 0.000553500 -0.001474703 -0.000720473 -0.001482589 -0.000823245 -0.000272268 -0.000057089 -0.000932103 0.001127881 -0.001907385 0.003492202 0.004476316 0.001818891 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657423595316 -688.657423699099 -0.000000103782 -688.657423699723 -0.000000000624 -688.657423700205 -0.000000000482 -688.657423700284 -0.000000000080 -688.657423700 5 6.864554583645e+02 -2.797739526046e+03 8.318696983970e+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) PT22902.400S Tue Aug 1 12:45:45 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 -0.768255 0.301336 0.483302 0.483286 0.410369 0.366956 -0.720722 0.315840 -0.617695 0.425827 0.412139 0.435560 -0.687364 0.312639 -0.610973 0.311837 -0.632666 0.291719 -0.734354 0.326852 0.426791 -0.603900 0.321850 0.309533 -0.598172 0.348084 0.385152 0.305029 1.00000 -19.29387 -19.28341 -19.28051 -19.27795 -19.26798 -19.26744 -19.25885 -19.25510 -19.24813 -1.20211 -1.17830 -1.16815 -1.16327 -1.15781 -1.15340 -1.14859 -1.13955 -1.13207 -0.71227 -0.69453 -0.69327 -0.69125 -0.68968 -0.68376 -0.68257 -0.67591 -0.66942 -0.66076 -0.58244 -0.57582 -0.56346 -0.54927 -0.53745 -0.52928 -0.51937 -0.51456 -0.49932 -0.48047 -0.47417 -0.47085 -0.46856 -0.46436 -0.45727 -0.44989 -0.44254 -0.13438 -0.10881 -0.09027 -0.08769 -0.06921 -0.06302 -0.05362 -0.03098 -0.02536 -0.01932 -0.00562 -0.00493 0.00381 0.00887 0.01302 0.01780 0.02221 0.02535 0.03203 0.04936 0.04998 0.05840 0.06665 0.06959 0.07470 0.07930 0.08972 0.09654 0.10065 0.10660 0.10828 0.11374 0.11757 0.12694 0.13118 0.14010 0.14219 0.14559 0.14688 0.15296 0.16427 0.16548 0.17548 0.18052 0.18833 0.19728 0.20779 0.21276 0.23419 0.25319 0.25732 0.31645 0.32286 0.32633 0.33643 0.36206 0.37191 0.37511 0.39069 0.39519 0.40379 0.41034 0.42794 0.43104 0.44435 0.45181 0.47502 0.47817 0.48952 0.49323 0.50378 0.51547 0.52185 0.54036 0.76953 0.78037 0.80690 0.81302 0.82092 0.83599 0.83725 0.86006 0.86487 0.86752 0.87041 0.89581 0.90290 0.91430 0.92164 0.92426 0.93486 0.93846 0.94255 0.94500 0.94693 0.96578 0.96944 0.97957 0.98653 1.00224 1.01760 1.06490 1.09624 1.11292 1.11610 1.12122 1.13567 1.14862 1.15453 1.16163 1.16795 1.18025 1.18638 1.21204 1.23085 1.23423 1.25169 1.27198 1.28639 1.29747 1.31424 1.32694 1.34796 1.35063 1.36833 1.37770 1.38400 1.39402 1.42274 1.42681 1.44424 1.45723 1.48231 1.49636 1.51476 1.52610 1.53688 1.54657 1.56476 1.58539 1.61751 1.63368 1.66691 1.68075 1.69051 1.75730 1.77555 1.83766 1.87272 1.88841 1.90046 1.90240 1.90884 1.91885 1.94016 2.03884 2.08396 2.09518 2.11911 2.14906 2.15693 2.16747 2.18485 2.19767 2.20558 2.23028 2.24850 2.27038 2.33330 2.34625 2.35173 2.41372 2.41868 2.42444 2.43723 2.50165 2.52778 2.53881 2.56346 2.57888 2.60647 2.62343 2.64418 2.69361 2.71556 2.75776 2.92597 2.93959 2.95622 2.96128 2.96593 2.98517 2.98849 2.99164 3.00307 3.01443 3.01959 3.02191 3.02580 3.04492 3.08691 3.11626 3.13949 3.15254 3.15774 3.16593 3.17119 3.17758 3.19124 3.20127 3.21600 3.23964 3.45298 3.54087 3.55520 3.56211 3.57039 3.58065 3.59781 3.61271 3.62012 3.70815 3.72285 3.73436 3.76123 3.76659 3.77066 3.78101 3.78725 3.79806 3.82885 4.78718 4.82230 4.83510 4.84410 4.86738 4.88680 4.88748 4.90648 4.99468 5.18524 5.22318 5.24197 5.25722 5.28923 5.30840 5.33144 5.33723 5.47528 5.51667 5.51957 5.53283 5.53389 5.53863 5.55555 5.57788 5.59315 5.73874 49.71308 49.73072 49.74742 49.75044 49.76108 49.77689 49.78082 49.79600 49.82197 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 -0.759172 0.301540 0.483073 0.487032 0.406061 0.374281 -0.720834 0.314369 -0.605407 0.410301 0.409540 0.448016 -0.700900 0.319788 -0.624453 0.313104 -0.661277 0.308642 -0.720520 0.331199 0.415501 -0.635106 0.333194 0.323398 -0.614688 0.366707 0.387985 0.308626 1.00000 2.03948092e+00 -7.90485523e-01 6.04999183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1838 -2.0092 1.5378 5.7683 11.3410 -39.1946 -43.4971 -0.1452 -6.0096 2.4892 35.1245 -15.4110 -19.7135 -0.1452 -6.0096 2.4892 129.4481 -7.6638 24.6338 38.4132 -41.3176 32.6645 5.2761 -14.5839 8.4405 -4.5418 -490.3314 -444.7661 -428.8817 -174.1094 196.3005 44.6037 5.0049 -87.6681 12.3334 -400.8003 -279.8611 -146.7659 -0.5346 -14.7579 4.0662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6574237 5.584E-9 2.268E-6 0.8522484,2.2278418,-3.0800903,-13.4299261,-10.8510948,15.2225099 C01 [X(H19O9)] 0.7122682 -2.113848 -0.4179648 -0.000000459 -0.000003393 0.000000883 -0.000000020 0.000003270 0.000001527 0.000000680 -0.000000091 -0.000000911 0.000001503 -0.000003201 -0.000001265 -0.000001599 -0.000000808 -0.000002571 -0.000000111 -0.000002526 -0.000002984 0.000000296 -0.000005728 -0.000001107 -0.000000516 0.000000328 0.000002215 -0.000001765 0.000002691 0.000003013 -0.000001897 0.000000839 -0.000006025 -0.000000129 0.000003199 0.000000474 0.000004051 -0.000000114 0.000001033 0.000000450 0.000002163 0.000001200 -0.000000254 0.000000028 -0.000000141 -0.000000438 -0.000001241 0.000002409 -0.000000077 0.000001374 -0.000001803 0.000001733 0.000005028 0.000003647 -0.000000765 -0.000000809 -0.000001787 0.000000040 -0.000000999 0.000005449 -0.000000329 0.000000026 -0.000000340 0.000000289 -0.000001483 -0.000001704 0.000004587 0.000001099 -0.000004364 -0.000002128 -0.000000346 0.000001672 -0.000001215 -0.000000964 0.000002230 -0.000001306 -0.000002651 0.000000926 0.000000833 0.000005376 -0.000004066 -0.000002742 -0.000002359 0.000002952 0.000001287 0.000001293 -0.000000564 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:1.6462,-1.3403,-1.9837;1.9617,-1.0904,-2.8606;1.9095,-2.2825,-1.8568;1.47,1.3613,.574;2.3385,-.2796,-.6678;-1.3087,-1.1974,.3794;-1.0092,-.7896,-1.4169;-1.6113,-1.1664,-2.0688;.7165,1.9803,.8245;.2427,1.6457,1.6361;-.1002,-1.0456,-1.69;-.0384,2.0015,.0235;2.5511,.3199,.0756;3.4865,.5412,.0261;2.378,-3.9181,-1.5945;2.1894,-4.6827,-2.1492;-1.338,-1.2683,1.3522;-1.9609,-1.969,1.5684;-.9616,1.0404,2.6313;-.82,.9781,3.5825;-1.1419,.127,2.2912;-2.9271,2.3105,.9966;-2.4762,2.0442,1.8148;-3.5613,2.9998,1.2165;-1.0492,1.9534,-.859;-1.1579,1.0379,-1.1846;-1.862,2.1801,-.3446;2.9695,-4.2231,-.898; Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization basicity/ CONF126 gas 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:1.6462,-1.3403,-1.9837;1.9617,-1.0904,-2.8606;1.9095,-2.2825,-1.8568;1.47,1.3613,.574;2.3385,-.2796,-.6678;-1.3087,-1.1974,.3794;-1.0092,-.7896,-1.4169;-1.6113,-1.1664,-2.0688;.7165,1.9803,.8245;.2427,1.6457,1.6361;-.1002,-1.0456,-1.69;-.0384,2.0015,.0235;2.5511,.3199,.0756;3.4865,.5412,.0261;2.378,-3.9181,-1.5945;2.1894,-4.6827,-2.1492;-1.338,-1.2683,1.3522;-1.9609,-1.969,1.5684;-.9616,1.0404,2.6313;-.82,.9781,3.5825;-1.1419,.127,2.2912;-2.9271,2.3105,.9966;-2.4762,2.0442,1.8148;-3.5613,2.9998,1.2165;-1.0492,1.9534,-.859;-1.1579,1.0379,-1.1846;-1.862,2.1801,-.3446;2.9695,-4.2232,-.898; Optimization basicity/ CONF126 gas 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/gas/CONF126/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 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9649 0.9865 1.8265 1.7953 1.7215 1.0068 1.5817 0.9783 1.8662 0.9758 0.9642 0.9831 1.8481 0.9976 1.1009 1.6755 1.3426 0.9624 0.9633 0.9633 0.9621 1.6933 0.9636 0.9912 0.9714 0.9621 1.7176 0.9778 0.9883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 9 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 19 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 106.0852 112.3614 115.1004 111.1503 113.2891 98.9463 117.7252 111.0357 94.7145 106.7252 114.9092 111.5204 110.5883 110.1253 105.8299 161.0518 119.6246 121.9431 108.2429 127.8133 125.3192 106.5749 107.2406 119.3027 123.4024 120.2667 105.0624 107.8123 108.045 110.4298 129.9135 109.6401 105.5967 107.2534 163.4915 159.0443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 9 1 7 1 9 17 1 9 1 7 1 9 17 3 4 5 6 11 12 21 3 4 5 6 11 12 21 15 13 13 17 7 25 19 15 13 13 17 7 25 19 17 6 6 4 4 1 4 17 6 6 4 4 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.1791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.3696 170.936 168.6565 171.0492 180.9455 168.5485 181.2143 176.3688 183.6114 178.8425 180.9848 173.6576 171.9369 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 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 10 10 12 12 6 8 11 4 12 4 4 10 10 9 9 6 6 18 18 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 10 10 17 17 17 17 22 22 22 25 25 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 24 27 27 26 26 27 27 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 5 14 5 14 25 25 25 19 19 26 27 26 27 20 21 10 20 10 20 27 25 25 7 7 22 22 -174.0454 54.438 -72.9842 61.0165 -70.5001 162.0778 -55.4765 173.0069 45.5848 102.0704 -44.4067 -136.7804 76.7425 -18.6587 -165.1358 -54.8169 118.374 -177.1797 -3.9889 72.9511 -113.8581 12.468 -136.0893 -112.7638 98.6789 133.5287 -15.0286 100.0921 -119.4574 -14.7549 125.6957 51.3622 174.9343 -63.452 -115.5154 3.7296 38.3901 152.176 -79.7602 34.0257 -172.823 65.5876 -39.9271 -168.9145 -179.6613 51.3513 138.6911 7.6142 145.5642 8.3644 -105.8253 -29.3687 87.5096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00023 0.00031 0.00039 0.00067 0.00076 0.00084 0.00128 0.00193 0.00260 0.00274 0.00362 0.00425 0.00518 0.00529 0.00574 0.00646 0.00673 0.00894 0.00920 0.00992 0.01110 0.01185 0.01216 0.01253 0.01378 0.01416 0.01447 0.01512 0.01531 0.01589 0.01670 0.01798 0.01824 0.01946 0.02013 0.02051 0.02057 0.02266 0.02462 0.02710 0.02797 0.03120 0.03265 0.03586 0.03989 0.04679 0.04869 0.05311 0.05640 0.06485 0.07004 0.07736 0.08031 0.08291 0.10226 0.10407 0.12670 0.22777 0.36951 0.38686 0.40933 0.43184 0.45496 0.45773 0.46163 0.46861 0.47670 0.48694 0.50643 0.53007 0.53277 0.53449 0.53581 0.53912 0.53921 0.54015 0.54110 Angle between quadratic step and forces= 74.16 degrees. 1 2 0.00065214 0.00000023 0.00000023 0.00000003 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 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 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 1.82331 1.86416 3.45165 3.39266 3.25310 1.90263 2.98901 1.84874 3.52660 1.84404 1.82203 1.85772 3.49245 1.88523 2.08031 3.16614 2.53716 1.81876 1.82035 1.82046 1.81815 3.19986 1.82097 1.87302 1.83562 1.81818 3.24584 1.84773 1.86758 1.85154 1.96108 2.00888 1.93994 1.97727 1.72694 2.05469 1.93794 1.65308 1.86271 2.00554 1.94640 1.93013 1.92205 1.84708 2.81088 2.08784 2.12831 1.88919 2.23076 2.18723 1.86008 1.87170 2.08222 2.15378 2.09905 1.83368 1.88168 1.88574 1.92736 2.26742 1.91358 1.84301 1.87193 2.85347 2.77585 3.12727 3.06078 2.98340 2.94361 2.98537 3.15809 2.94173 3.16279 3.07822 3.20462 3.12139 3.15878 3.03090 3.00087 -3.03767 0.95012 -1.27381 1.06494 -1.23046 2.82879 -0.96825 3.01954 0.79560 1.78147 -0.77504 -2.38727 1.33941 -0.32566 -2.88216 -0.95674 2.06602 -3.09237 -0.06962 1.27324 -1.98720 0.21761 -2.37521 -1.96810 1.72227 2.33052 -0.26230 1.74694 -2.08492 -0.25752 2.19380 0.89644 3.05318 -1.10745 -2.01612 0.06509 0.67003 2.65597 -1.39208 0.59386 -3.01633 1.14472 -0.69686 -2.94811 -3.13568 0.89625 2.42062 0.13289 2.54058 0.14599 -1.84700 -0.51258 1.52733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00019 0.00006 -0.00005 0.00004 -0.00018 0.00001 -0.00020 0.00001 -0.00000 -0.00001 0.00051 0.00003 -0.00021 -0.00019 0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00015 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 0.00002 -0.00019 -0.00010 0.00021 0.00015 -0.00010 -0.00008 0.00012 -0.00002 0.00002 0.00007 -0.00011 -0.00002 -0.00005 -0.00002 0.00028 0.00002 0.00002 0.00001 -0.00013 0.00005 0.00001 -0.00002 0.00018 0.00003 0.00005 -0.00009 0.00003 -0.00000 0.00022 0.00021 0.00010 -0.00005 0.00001 -0.00030 0.00005 -0.00003 0.00005 0.00018 0.00020 -0.00004 0.00006 0.00001 -0.00005 0.00002 0.00018 -0.00012 -0.00007 -0.00009 -0.00003 0.00094 0.00092 0.00091 0.00085 0.00083 0.00082 0.00060 0.00058 0.00057 -0.00078 -0.00075 -0.00075 -0.00072 -0.00052 -0.00049 -0.00066 -0.00141 -0.00059 -0.00134 -0.00068 -0.00143 0.00002 -0.00019 -0.00005 -0.00026 0.00004 -0.00017 0.00014 0.00023 0.00018 0.00028 -0.00069 -0.00077 -0.00078 0.00045 0.00037 -0.00030 -0.00029 -0.00023 -0.00022 -0.00049 -0.00048 0.00041 0.00040 0.00009 0.00008 0.00074 -0.00074 -0.00006 0.00068 0.00069 0.00067 0.00077 -0.00000 0.00000 -0.00019 0.00006 -0.00005 0.00004 -0.00018 0.00001 -0.00020 0.00001 -0.00000 -0.00001 0.00051 0.00003 -0.00021 -0.00019 0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00015 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 0.00002 -0.00019 -0.00010 0.00021 0.00015 -0.00010 -0.00009 0.00012 -0.00002 0.00002 0.00007 -0.00011 -0.00002 -0.00005 -0.00002 0.00028 0.00002 0.00002 0.00001 -0.00013 0.00005 0.00001 -0.00002 0.00018 0.00003 0.00005 -0.00009 0.00003 -0.00000 0.00022 0.00021 0.00010 -0.00005 0.00001 -0.00030 0.00005 -0.00003 0.00005 0.00018 0.00020 -0.00004 0.00006 0.00001 -0.00005 0.00002 0.00018 -0.00012 -0.00007 -0.00009 -0.00003 0.00094 0.00092 0.00091 0.00085 0.00083 0.00082 0.00060 0.00058 0.00057 -0.00078 -0.00075 -0.00075 -0.00072 -0.00052 -0.00049 -0.00066 -0.00141 -0.00059 -0.00134 -0.00068 -0.00143 0.00002 -0.00019 -0.00005 -0.00026 0.00004 -0.00017 0.00014 0.00023 0.00018 0.00028 -0.00069 -0.00077 -0.00078 0.00045 0.00037 -0.00030 -0.00029 -0.00023 -0.00022 -0.00049 -0.00048 0.00041 0.00040 0.00009 0.00008 0.00074 -0.00074 -0.00006 0.00068 0.00069 0.00067 0.00077 1.82331 1.86417 3.45146 3.39272 3.25305 1.90267 2.98883 1.84875 3.52640 1.84405 1.82202 1.85771 3.49296 1.88526 2.08011 3.16595 2.53754 1.81876 1.82035 1.82046 1.81815 3.19971 1.82097 1.87303 1.83561 1.81818 3.24580 1.84770 1.86758 1.85156 1.96089 2.00878 1.94015 1.97742 1.72684 2.05461 1.93806 1.65306 1.86272 2.00561 1.94629 1.93011 1.92200 1.84706 2.81117 2.08786 2.12833 1.88921 2.23063 2.18729 1.86009 1.87168 2.08241 2.15381 2.09910 1.83360 1.88171 1.88574 1.92759 2.26763 1.91368 1.84296 1.87193 2.85316 2.77589 3.12723 3.06083 2.98357 2.94381 2.98533 3.15816 2.94173 3.16274 3.07824 3.20480 3.12127 3.15871 3.03081 3.00084 -3.03673 0.95104 -1.27290 1.06579 -1.22963 2.82961 -0.96765 3.02012 0.79617 1.78069 -0.77579 -2.38802 1.33869 -0.32617 -2.88265 -0.95740 2.06461 -3.09296 -0.07096 1.27256 -1.98863 0.21763 -2.37539 -1.96815 1.72201 2.33055 -0.26247 1.74707 -2.08469 -0.25734 2.19408 0.89575 3.05241 -1.10823 -2.01567 0.06547 0.66973 2.65568 -1.39231 0.59364 -3.01681 1.14424 -0.69645 -2.94771 -3.13559 0.89633 2.42136 0.13215 2.54052 0.14667 -1.84631 -0.51191 1.52810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003485 0.000652 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.273795e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9649 0.9865 1.8265 1.7953 1.7215 1.0068 1.5817 0.9783 1.8662 0.9758 0.9642 0.9831 1.8481 0.9976 1.1009 1.6755 1.3426 0.9624 0.9633 0.9633 0.9621 1.6933 0.9636 0.9912 0.9714 0.9621 1.7176 0.9778 0.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 9 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 19 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 106.0852 112.3614 115.1004 111.1503 113.2891 98.9463 117.7252 111.0357 94.7145 106.7252 114.9092 111.5204 110.5883 110.1253 105.8299 161.0518 119.6246 121.9431 108.2429 127.8133 125.3192 106.5749 107.2406 119.3027 123.4024 120.2667 105.0624 107.8123 108.045 110.4298 129.9135 109.6401 105.5967 107.2534 163.4915 159.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 9 1 7 1 9 17 1 9 1 7 1 9 3 4 5 6 11 12 21 3 4 5 6 11 12 15 13 13 17 7 25 19 15 13 13 17 7 25 17 6 6 4 4 1 4 17 6 6 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.3696 170.936 168.6565 171.0492 180.9455 168.5485 181.2143 176.3688 183.6114 178.8425 180.9848 173.6576 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 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 10 10 12 12 6 8 11 4 12 4 4 10 10 9 9 6 6 18 18 23 23 24 12 27 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 10 10 17 17 17 17 22 22 22 25 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 24 27 27 26 26 27 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 5 14 5 14 25 25 25 19 19 26 27 26 27 20 21 10 20 10 20 27 25 25 7 7 22 -174.0454 54.438 -72.9842 61.0165 -70.5001 162.0778 -55.4765 173.0069 45.5848 102.0704 -44.4067 -136.7804 76.7425 -18.6587 -165.1358 -54.8169 118.374 -177.1797 -3.9889 72.9511 -113.8581 12.468 -136.0893 -112.7638 98.6789 133.5287 -15.0286 100.0921 -119.4574 -14.7549 125.6957 51.3622 174.9343 -63.452 -115.5154 3.7296 38.3901 152.176 -79.7602 34.0257 -172.823 65.5876 -39.9271 -168.9145 -179.6613 51.3513 138.6911 7.6142 145.5642 8.3644 -105.8253 -29.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 590.7803115802 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) -0.0233659956 0.000000 0.964857 0.000000 0.986472 1.559327 0.000000 3.724461 4.248442 4.402160 0.000000 1.826536 2.368151 2.368463 2.233549 0.000000 3.786349 4.604872 4.066311 3.782265 3.904012 0.000000 2.770543 3.316796 3.307743 3.838727 3.468217 1.866194 0.000000 3.263317 3.660502 3.699596 4.782048 4.283800 2.467089 0.964176 0.000000 4.447111 4.955772 5.175314 1.006829 3.156713 3.794335 3.958967 4.867361 0.000000 4.897971 5.537393 5.514548 1.647840 3.661643 3.474121 4.101061 5.007211 0.997623 0.000000 1.795317 2.371445 2.365739 3.658443 2.753051 2.401279 0.983064 1.562561 4.018141 4.292351 0.000000 4.246743 4.677457 5.067812 1.728673 3.366182 3.460252 3.287410 4.109415 1.100855 1.675200 3.496386 0.000000 2.795682 3.310240 3.304262 1.581717 0.978311 4.158447 4.016731 4.912596 2.585311 3.085842 3.465756 3.088124 0.000000 3.311515 3.649721 3.742402 2.244769 1.572549 5.112850 4.905524 5.769954 3.222007 3.786113 4.281048 3.815433 0.962448 0.000000 2.707746 3.126050 1.721467 5.779142 3.754891 4.989023 4.614371 4.869490 6.588094 6.778879 3.795004 6.595365 4.558449 4.872411 0.000000 3.390247 3.669109 2.434073 6.668045 4.648054 5.547773 5.091521 5.178451 7.443623 7.626792 4.322221 7.373084 5.486916 5.805486 0.963288 0.000000 4.476538 5.354238 4.676822 3.924934 4.309876 0.975823 2.829344 3.433474 3.879812 3.327313 3.291977 3.761176 4.390633 5.320592 5.432608 6.029960 0.000000 5.101389 5.981221 5.177856 4.883686 5.132234 1.560269 3.347935 3.741113 4.828948 4.234005 3.864235 4.674172 5.275031 6.193043 5.712176 6.197539 0.962123 0.000000 5.810977 6.576308 6.279198 3.201276 4.849479 3.193630 4.442848 5.232927 2.638973 1.675451 4.875197 2.928652 4.403463 5.178993 7.321026 8.095446 2.666088 3.344393 0.000000 6.514598 7.316438 6.904166 3.800221 5.442683 3.902698 5.306001 6.096068 3.312365 2.315855 5.693211 3.784792 4.908797 5.602194 7.810331 8.599623 3.207612 3.747478 0.963615 0.000000 5.310560 6.136461 5.685345 3.360663 4.586347 2.331708 3.821978 4.571997 3.006570 2.156995 4.279076 3.142281 4.311027 5.169566 6.622082 7.344979 1.693291 2.363613 0.991157 1.579643 0.000000 6.567050 7.095403 7.254669 4.518179 6.099638 3.912217 4.371898 4.818364 3.662548 3.301255 5.145146 3.063805 5.901016 6.723566 8.582151 9.218411 3.931880 4.424334 2.854586 3.591885 3.103253 0.000000 6.548186 7.168044 7.171894 4.192682 5.894518 3.732528 4.541611 5.112589 3.343377 2.753745 5.241784 3.025475 5.592213 6.404105 8.410507 9.095776 3.533108 4.053734 1.992143 2.646588 2.383912 0.971367 0.000000 7.496441 7.991030 8.202298 5.330237 7.008068 4.836463 5.273254 5.652683 4.415023 4.059510 6.065666 3.851055 6.770947 7.558644 9.541200 10.169516 4.814387 5.232033 3.549547 4.147207 3.906509 0.962140 1.564695 0.000000 4.402144 4.726175 5.262349 2.958061 4.061932 3.395385 2.799420 3.393059 2.439686 2.826494 3.253478 1.342609 4.062508 4.832157 6.838209 7.496044 3.918233 4.702018 3.608819 4.553028 3.642501 2.664089 3.032119 3.422507 0.000000 3.762645 4.131655 4.570078 3.178483 3.771961 2.732250 1.848125 2.417896 2.904725 3.207393 2.390591 1.908174 3.982496 4.825195 6.101816 6.697719 3.433113 4.155115 3.820936 4.779342 3.593144 3.083366 3.427366 3.923111 0.977779 0.000000 5.233327 5.625592 6.035370 3.551960 4.878417 3.498242 3.270445 3.772867 2.838151 2.939121 3.913950 1.868905 4.807575 5.606220 7.531783 8.171165 3.878828 4.569939 3.311455 4.236996 3.417715 1.717622 2.249122 2.448805 0.988283 1.583027 0.000000 3.352689 3.831680 2.410187 5.966634 4.000357 5.393457 5.280948 5.630147 6.820948 6.949901 4.488563 6.974448 4.664956 4.880605 0.963349 1.544478 5.687570 5.955863 7.457486 7.841395 6.782223 9.002621 8.734699 9.964573 7.368904 6.692934 8.040559 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:2.7359,.2787,-.9052;3.1344,.6019,-1.7223;3.4764,-.0881,-.3664;-.3208,2.0409,.2878;1.8486,1.5923,.0022;-.1336,-1.7286,.5345;.5492,-1.4015,-1.1712;.735,-2.1624,-1.7335;-1.295,1.8586,.1108;-1.7008,1.3537,.8695;1.3781,-.8752,-1.1245;-1.4049,1.2119,-.7732;1.242,2.1953,.4772;1.6643,3.0577,.5423;4.7503,-.7123,.6088;5.401,-1.3822,.3726;-.527,-1.7093,1.4273;-.5119,-2.61,1.7652;-2.4331,.1275,1.7455;-2.7222,.2836,2.6514;-1.7699,-.609,1.7616;-3.7419,-.7641,-.6295;-3.6521,-.5048,.3023;-4.6803,-.8125,-.8362;-1.5829,.3154,-1.7567;-.8824,-.3652,-1.7117;-2.4405,-.1328,-1.5557;5.0024,-.3781,1.4765; 1.0463038 0.4020902 0.3847292 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.51D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657423700305 -688.657423700 1 6.864554780562e+02 -2.797739527263e+03 8.318696799221e+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 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= 3.58D+01 1.14D+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= 1.22D+00 1.96D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 1.26D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-05 4.58D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.65D-08 3.68D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.42D-11 5.90D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.16D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.203 0.487 72.032 -0.701 1.820 72.126 90.187 -0.208 85.574 -1.526 2.982 87.183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7171.900S Tue Aug 1 13:00:43 2023 -19.29387 -19.28341 -19.28051 -19.27795 -19.26799 -19.26744 -19.25885 -19.25510 -19.24813 -1.20211 -1.17830 -1.16815 -1.16327 -1.15781 -1.15340 -1.14859 -1.13955 -1.13207 -0.71227 -0.69453 -0.69327 -0.69125 -0.68968 -0.68376 -0.68257 -0.67591 -0.66942 -0.66076 -0.58244 -0.57582 -0.56346 -0.54927 -0.53745 -0.52928 -0.51937 -0.51456 -0.49932 -0.48047 -0.47417 -0.47085 -0.46856 -0.46436 -0.45727 -0.44989 -0.44254 -0.13438 -0.10881 -0.09027 -0.08769 -0.06921 -0.06302 -0.05362 -0.03098 -0.02536 -0.01932 -0.00562 -0.00493 0.00381 0.00887 0.01302 0.01780 0.02221 0.02535 0.03203 0.04936 0.04998 0.05840 0.06665 0.06959 0.07470 0.07930 0.08972 0.09654 0.10065 0.10660 0.10828 0.11374 0.11757 0.12694 0.13118 0.14010 0.14219 0.14559 0.14688 0.15296 0.16427 0.16548 0.17548 0.18052 0.18833 0.19728 0.20779 0.21276 0.23419 0.25319 0.25732 0.31645 0.32286 0.32633 0.33643 0.36206 0.37191 0.37511 0.39069 0.39519 0.40379 0.41034 0.42794 0.43104 0.44435 0.45181 0.47502 0.47817 0.48952 0.49323 0.50378 0.51547 0.52185 0.54036 0.76953 0.78037 0.80690 0.81302 0.82092 0.83599 0.83725 0.86006 0.86487 0.86752 0.87041 0.89581 0.90290 0.91430 0.92164 0.92426 0.93486 0.93846 0.94255 0.94500 0.94693 0.96578 0.96944 0.97957 0.98653 1.00224 1.01760 1.06490 1.09624 1.11292 1.11610 1.12122 1.13567 1.14862 1.15453 1.16163 1.16795 1.18025 1.18638 1.21204 1.23085 1.23423 1.25169 1.27198 1.28639 1.29747 1.31424 1.32694 1.34796 1.35063 1.36833 1.37770 1.38400 1.39402 1.42274 1.42681 1.44424 1.45723 1.48231 1.49636 1.51476 1.52610 1.53688 1.54657 1.56476 1.58539 1.61751 1.63368 1.66691 1.68075 1.69051 1.75730 1.77555 1.83766 1.87272 1.88841 1.90046 1.90240 1.90884 1.91885 1.94016 2.03884 2.08396 2.09518 2.11911 2.14906 2.15692 2.16747 2.18485 2.19767 2.20558 2.23028 2.24850 2.27038 2.33330 2.34625 2.35173 2.41372 2.41868 2.42444 2.43723 2.50165 2.52778 2.53881 2.56346 2.57888 2.60647 2.62343 2.64418 2.69361 2.71556 2.75776 2.92597 2.93959 2.95622 2.96128 2.96593 2.98517 2.98849 2.99164 3.00307 3.01443 3.01959 3.02191 3.02580 3.04492 3.08691 3.11626 3.13949 3.15254 3.15774 3.16593 3.17119 3.17758 3.19124 3.20126 3.21600 3.23964 3.45298 3.54087 3.55520 3.56211 3.57039 3.58065 3.59781 3.61271 3.62012 3.70815 3.72285 3.73436 3.76123 3.76659 3.77066 3.78101 3.78725 3.79806 3.82885 4.78718 4.82230 4.83510 4.84410 4.86738 4.88680 4.88748 4.90648 4.99468 5.18524 5.22318 5.24197 5.25722 5.28923 5.30840 5.33144 5.33723 5.47528 5.51667 5.51957 5.53283 5.53389 5.53863 5.55555 5.57788 5.59315 5.73874 49.71308 49.73072 49.74742 49.75044 49.76108 49.77689 49.78082 49.79600 49.82196 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 -0.759172 0.301540 0.483073 0.487033 0.406061 0.374280 -0.720834 0.314369 -0.605407 0.410301 0.409540 0.448017 -0.700900 0.319788 -0.624453 0.313104 -0.661276 0.308642 -0.720521 0.331199 0.415501 -0.635106 0.333194 0.323398 -0.614689 0.366708 0.387985 0.308626 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 0.025442 0.003074 0.739943 0.024950 -0.002724 0.021646 0.026180 0.021485 0.140004 1.00000 2.03948186e+00 -7.90486612e-01 6.05000365e-01 8.32033955e+01 4.87172080e-01 7.20320533e+01 -7.01075407e-01 1.81989604e+00 7.21258038e+01 -3.4937 -2.2636 0.0010 0.0013 0.0014 3.1243 13.4537 29.2568 43.8203 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 13.4528 29.2556 43.8196 49.0863 57.5828 60.0190 67.2418 74.3884 85.0219 102.2842 111.4233 150.7746 171.7397 178.0658 186.8837 195.6256 215.0293 224.8427 238.3220 243.8322 251.3356 276.1880 290.5368 304.8306 316.0977 329.4310 362.3618 384.5196 406.2410 439.9611 449.3094 473.4284 477.2405 514.7947 538.1503 550.9058 588.4540 622.4267 680.1838 718.0189 740.2928 805.0115 836.3108 878.3603 929.4311 944.3745 984.4146 1095.9128 1367.1893 1584.4822 1623.3655 1638.5485 1640.4412 1650.0811 1660.7719 1663.3294 1679.4985 1720.9610 1764.0899 1857.9710 3038.0352 3204.5373 3335.3614 3390.9896 3403.7654 3467.5729 3566.5763 3569.2218 3620.1965 3691.2208 3813.5101 3841.1537 3852.2381 3859.0271 3876.7108 3881.1855 3888.0273 3908.6017 4.7627 4.7664 4.1573 4.3308 3.1574 4.6731 5.7674 1.3487 5.0967 6.3919 5.4274 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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 -688.6574237 5.815E-9 2.263E-6 0.2363505 0.2593381 -688.3980856 -688.3971414 -688.4745034 0.8522531,2.227834,-3.0800871,-13.4299268,-10.8510949,15.222507 C01 [X(H19O9)] 0.7122681 -2.1138498 -0.4179642 -0.8344395 0.0731339 -0.062254 0.0812109 -0.9494043 -0.0676203 -0.0739654 -0.0756781 -0.5828928 0.2992779 0.0131792 0.0294136 0.0275911 0.2960645 -0.0378062 0.0184722 -0.0003722 0.2815838 0.331344 -0.1729647 0.0237573 -0.2120166 0.9366245 -0.0557407 0.0543795 -0.1368527 0.2484368 0.9016036 -0.3927816 -0.2507332 -0.4464434 0.5948112 0.2058743 -0.2500644 0.1880365 0.3457077 0.2959539 0.1443555 0.1515725 0.102877 0.5204471 0.2212278 0.1369572 0.2448943 0.540132 0.2986219 -0.0338408 -0.112922 -0.0158054 0.2725535 -0.0998723 -0.1256274 -0.0806741 0.6969163 -0.8288893 0.0920822 0.1118293 0.0787852 -0.7617862 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0.000000749 0.000000835 0.000005178 -0.000004078 -0.000002894 -0.000002341 0.000003118 0.000001269 0.000001303 -0.000000587 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:1.6462,-1.3403,-1.9837;1.9617,-1.0904,-2.8606;1.9095,-2.2825,-1.8568;1.47,1.3613,.574;2.3385,-.2796,-.6678;-1.3087,-1.1974,.3794;-1.0092,-.7896,-1.4169;-1.6113,-1.1664,-2.0688;.7165,1.9803,.8245;.2427,1.6457,1.6361;-.1002,-1.0456,-1.69;-.0384,2.0015,.0235;2.5511,.3199,.0756;3.4865,.5412,.0261;2.378,-3.9181,-1.5945;2.1894,-4.6827,-2.1492;-1.338,-1.2683,1.3522;-1.9609,-1.969,1.5684;-.9616,1.0404,2.6313;-.82,.9781,3.5825;-1.1419,.127,2.2912;-2.9271,2.3105,.9966;-2.4762,2.0442,1.8148;-3.5613,2.9998,1.2165;-1.0492,1.9534,-.859;-1.1579,1.0379,-1.1846;-1.862,2.1801,-.3446;2.9695,-4.2231,-.898; 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 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:1.6462,-1.3403,-1.9837;1.9617,-1.0904,-2.8606;1.9095,-2.2825,-1.8568;1.47,1.3613,.574;2.3385,-.2796,-.6678;-1.3087,-1.1974,.3794;-1.0092,-.7896,-1.4169;-1.6113,-1.1664,-2.0688;.7165,1.9803,.8245;.2427,1.6457,1.6361;-.1002,-1.0456,-1.69;-.0384,2.0015,.0235;2.5511,.3199,.0756;3.4865,.5412,.0261;2.378,-3.9181,-1.5945;2.1894,-4.6827,-2.1492;-1.338,-1.2683,1.3522;-1.9609,-1.969,1.5684;-.9616,1.0404,2.6313;-.82,.9781,3.5825;-1.1419,.127,2.2912;-2.9271,2.3105,.9966;-2.4762,2.0442,1.8148;-3.5613,2.9998,1.2165;-1.0492,1.9534,-.859;-1.1579,1.0379,-1.1846;-1.862,2.1801,-.3446;2.9695,-4.2232,-.898; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF126 gas 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 45 590.7803115802 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) -0.0233659956 0.000000 0.964857 0.000000 0.986472 1.559327 0.000000 3.724461 4.248442 4.402160 0.000000 1.826536 2.368151 2.368463 2.233549 0.000000 3.786349 4.604872 4.066311 3.782265 3.904012 0.000000 2.770543 3.316796 3.307743 3.838727 3.468217 1.866194 0.000000 3.263317 3.660502 3.699596 4.782048 4.283800 2.467089 0.964176 0.000000 4.447111 4.955772 5.175314 1.006829 3.156713 3.794335 3.958967 4.867361 0.000000 4.897971 5.537393 5.514548 1.647840 3.661643 3.474121 4.101061 5.007211 0.997623 0.000000 1.795317 2.371445 2.365739 3.658443 2.753051 2.401279 0.983064 1.562561 4.018141 4.292351 0.000000 4.246743 4.677457 5.067812 1.728673 3.366182 3.460252 3.287410 4.109415 1.100855 1.675200 3.496386 0.000000 2.795682 3.310240 3.304262 1.581717 0.978311 4.158447 4.016731 4.912596 2.585311 3.085842 3.465756 3.088124 0.000000 3.311515 3.649721 3.742402 2.244769 1.572549 5.112850 4.905524 5.769954 3.222007 3.786113 4.281048 3.815433 0.962448 0.000000 2.707746 3.126050 1.721467 5.779142 3.754891 4.989023 4.614371 4.869490 6.588094 6.778879 3.795004 6.595365 4.558449 4.872411 0.000000 3.390247 3.669109 2.434073 6.668045 4.648054 5.547773 5.091521 5.178451 7.443623 7.626792 4.322221 7.373084 5.486916 5.805486 0.963288 0.000000 4.476538 5.354238 4.676822 3.924934 4.309876 0.975823 2.829344 3.433474 3.879812 3.327313 3.291977 3.761176 4.390633 5.320592 5.432608 6.029960 0.000000 5.101389 5.981221 5.177856 4.883686 5.132234 1.560269 3.347935 3.741113 4.828948 4.234005 3.864235 4.674172 5.275031 6.193043 5.712176 6.197539 0.962123 0.000000 5.810977 6.576308 6.279198 3.201276 4.849479 3.193630 4.442848 5.232927 2.638973 1.675451 4.875197 2.928652 4.403463 5.178993 7.321026 8.095446 2.666088 3.344393 0.000000 6.514598 7.316438 6.904166 3.800221 5.442683 3.902698 5.306001 6.096068 3.312365 2.315855 5.693211 3.784792 4.908797 5.602194 7.810331 8.599623 3.207612 3.747478 0.963615 0.000000 5.310560 6.136461 5.685345 3.360663 4.586347 2.331708 3.821978 4.571997 3.006570 2.156995 4.279076 3.142281 4.311027 5.169566 6.622082 7.344979 1.693291 2.363613 0.991157 1.579643 0.000000 6.567050 7.095403 7.254669 4.518179 6.099638 3.912217 4.371898 4.818364 3.662548 3.301255 5.145146 3.063805 5.901016 6.723566 8.582151 9.218411 3.931880 4.424334 2.854586 3.591885 3.103253 0.000000 6.548186 7.168044 7.171894 4.192682 5.894518 3.732528 4.541611 5.112589 3.343377 2.753745 5.241784 3.025475 5.592213 6.404105 8.410507 9.095776 3.533108 4.053734 1.992143 2.646588 2.383912 0.971367 0.000000 7.496441 7.991030 8.202298 5.330237 7.008068 4.836463 5.273254 5.652683 4.415023 4.059510 6.065666 3.851055 6.770947 7.558644 9.541200 10.169516 4.814387 5.232033 3.549547 4.147207 3.906509 0.962140 1.564695 0.000000 4.402144 4.726175 5.262349 2.958061 4.061932 3.395385 2.799420 3.393059 2.439686 2.826494 3.253478 1.342609 4.062508 4.832157 6.838209 7.496044 3.918233 4.702018 3.608819 4.553028 3.642501 2.664089 3.032119 3.422507 0.000000 3.762645 4.131655 4.570078 3.178483 3.771961 2.732250 1.848125 2.417896 2.904725 3.207393 2.390591 1.908174 3.982496 4.825195 6.101816 6.697719 3.433113 4.155115 3.820936 4.779342 3.593144 3.083366 3.427366 3.923111 0.977779 0.000000 5.233327 5.625592 6.035370 3.551960 4.878417 3.498242 3.270445 3.772867 2.838151 2.939121 3.913950 1.868905 4.807575 5.606220 7.531783 8.171165 3.878828 4.569939 3.311455 4.236996 3.417715 1.717622 2.249122 2.448805 0.988283 1.583027 0.000000 3.352689 3.831680 2.410187 5.966634 4.000357 5.393457 5.280948 5.630147 6.820948 6.949901 4.488563 6.974448 4.664956 4.880605 0.963349 1.544478 5.687570 5.955863 7.457486 7.841395 6.782223 9.002621 8.734699 9.964573 7.368904 6.692934 8.040559 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:2.7359,.2787,-.9052;3.1344,.6019,-1.7223;3.4764,-.0881,-.3664;-.3208,2.0409,.2878;1.8486,1.5923,.0022;-.1336,-1.7286,.5345;.5492,-1.4015,-1.1712;.735,-2.1624,-1.7335;-1.295,1.8586,.1108;-1.7008,1.3537,.8695;1.3781,-.8752,-1.1245;-1.4049,1.2119,-.7732;1.242,2.1953,.4772;1.6643,3.0577,.5423;4.7503,-.7123,.6088;5.401,-1.3822,.3726;-.527,-1.7093,1.4273;-.5119,-2.61,1.7652;-2.4331,.1275,1.7455;-2.7222,.2836,2.6514;-1.7699,-.609,1.7616;-3.7419,-.7641,-.6295;-3.6521,-.5048,.3023;-4.6803,-.8125,-.8362;-1.5829,.3154,-1.7567;-.8824,-.3652,-1.7117;-2.4405,-.1328,-1.5557;5.0024,-.3781,1.4765; 1.0463038 0.4020902 0.3847292 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.51D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657423700302 -688.657423700 1 6.864554502521e+02 -2.797739520607e+03 8.318697010697e+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. PT87S Tue Aug 1 13:00:54 2023 -19.29387 -19.28341 -19.28051 -19.27795 -19.26798 -19.26744 -19.25885 -19.25510 -19.24813 -1.20211 -1.17830 -1.16815 -1.16327 -1.15781 -1.15340 -1.14859 -1.13955 -1.13207 -0.71227 -0.69453 -0.69327 -0.69125 -0.68968 -0.68376 -0.68257 -0.67591 -0.66942 -0.66076 -0.58244 -0.57582 -0.56346 -0.54927 -0.53745 -0.52928 -0.51937 -0.51456 -0.49932 -0.48047 -0.47417 -0.47085 -0.46855 -0.46436 -0.45727 -0.44989 -0.44254 -0.13438 -0.10881 -0.09027 -0.08769 -0.06921 -0.06302 -0.05362 -0.03098 -0.02536 -0.01932 -0.00562 -0.00493 0.00381 0.00887 0.01302 0.01780 0.02221 0.02535 0.03203 0.04936 0.04998 0.05840 0.06665 0.06959 0.07470 0.07930 0.08972 0.09654 0.10065 0.10660 0.10828 0.11374 0.11757 0.12694 0.13118 0.14010 0.14219 0.14559 0.14688 0.15296 0.16427 0.16548 0.17548 0.18052 0.18833 0.19728 0.20779 0.21276 0.23419 0.25319 0.25732 0.31645 0.32286 0.32633 0.33643 0.36206 0.37191 0.37511 0.39069 0.39519 0.40379 0.41034 0.42794 0.43104 0.44435 0.45181 0.47502 0.47817 0.48952 0.49323 0.50378 0.51547 0.52185 0.54036 0.76953 0.78037 0.80690 0.81302 0.82092 0.83599 0.83725 0.86006 0.86487 0.86752 0.87041 0.89581 0.90290 0.91430 0.92164 0.92426 0.93486 0.93846 0.94256 0.94500 0.94693 0.96578 0.96944 0.97958 0.98653 1.00224 1.01760 1.06490 1.09624 1.11292 1.11610 1.12122 1.13567 1.14862 1.15453 1.16163 1.16795 1.18025 1.18638 1.21204 1.23085 1.23423 1.25169 1.27198 1.28639 1.29747 1.31424 1.32694 1.34796 1.35063 1.36833 1.37770 1.38400 1.39402 1.42274 1.42681 1.44424 1.45723 1.48231 1.49636 1.51476 1.52610 1.53688 1.54657 1.56476 1.58539 1.61751 1.63368 1.66691 1.68075 1.69051 1.75730 1.77555 1.83766 1.87272 1.88841 1.90046 1.90240 1.90884 1.91885 1.94016 2.03884 2.08396 2.09518 2.11911 2.14906 2.15693 2.16747 2.18485 2.19767 2.20558 2.23028 2.24850 2.27038 2.33330 2.34625 2.35173 2.41372 2.41868 2.42444 2.43723 2.50165 2.52778 2.53881 2.56346 2.57888 2.60647 2.62343 2.64418 2.69361 2.71556 2.75776 2.92597 2.93959 2.95622 2.96128 2.96593 2.98517 2.98849 2.99164 3.00307 3.01443 3.01959 3.02191 3.02580 3.04492 3.08691 3.11626 3.13949 3.15254 3.15774 3.16593 3.17119 3.17758 3.19124 3.20127 3.21600 3.23964 3.45298 3.54087 3.55520 3.56211 3.57039 3.58065 3.59781 3.61271 3.62012 3.70815 3.72285 3.73436 3.76123 3.76659 3.77066 3.78101 3.78725 3.79806 3.82885 4.78718 4.82230 4.83510 4.84410 4.86738 4.88680 4.88748 4.90648 4.99468 5.18524 5.22318 5.24197 5.25722 5.28923 5.30840 5.33144 5.33723 5.47528 5.51667 5.51957 5.53283 5.53389 5.53863 5.55555 5.57788 5.59315 5.73874 49.71308 49.73072 49.74742 49.75044 49.76108 49.77689 49.78082 49.79600 49.82197 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 -0.759172 0.301540 0.483073 0.487032 0.406061 0.374281 -0.720834 0.314369 -0.605406 0.410301 0.409540 0.448016 -0.700900 0.319788 -0.624453 0.313104 -0.661278 0.308642 -0.720519 0.331198 0.415501 -0.635106 0.333194 0.323398 -0.614687 0.366707 0.387984 0.308626 1.00000 5.1838 -2.0092 1.5378 5.7683 11.3410 -39.1946 -43.4971 -0.1452 -6.0096 2.4892 35.1245 -15.4110 -19.7135 -0.1452 -6.0096 2.4892 129.4481 -7.6639 24.6338 38.4132 -41.3176 32.6645 5.2761 -14.5839 8.4405 -4.5418 -490.3317 -444.7661 -428.8818 -174.1094 196.3006 44.6037 5.0048 -87.6680 12.3333 -400.8003 -279.8612 -146.7659 -0.5347 -14.7579 4.0662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF126 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6574237 RMSD=8.862e-09 Dipole=0.7122677,-2.1138472,-0.4179651 Quadrupole=0.8522477,2.2278457,-3.0800934,-13.4299251,-10.8510937,15.2225083 PG=C01 [X(H19O9)] 0 1.6462291362 -1.3403238792 -1.9837299458 0 1.9616934111 -1.0904086767 -2.8606408663 0 1.9095022707 -2.2825049546 -1.856806663 0 1.4699710532 1.3612505402 0.5740107043 0 2.3385422018 -0.2795718396 -0.6677729268 0 -1.3086846723 -1.1974091607 0.3794241596 0 -1.0091877059 -0.7895673163 -1.4168625388 0 -1.6113372823 -1.1663747303 -2.0688341443 0 0.7164581118 1.9802828106 0.8244536593 0 0.2426532858 1.6457437038 1.6361457235 0 -0.1002061033 -1.0455810024 -1.6900373016 0 -0.0384332438 2.0015130881 0.0234734253 0 2.5511367159 0.3198706822 0.0755743949 0 3.4864818474 0.5412059547 0.026107377 0 2.3780257564 -3.9180887173 -1.5945119852 0 2.1893811772 -4.6826833877 -2.1492485753 0 -1.3380006416 -1.268348194 1.3522232856 0 -1.9608833959 -1.9690369105 1.5684007862 0 -0.9616149371 1.0403795975 2.6313384624 0 -0.8200319022 0.9781004043 3.5824589051 0 -1.1419354292 0.1270440042 2.2911987414 0 -2.9271114459 2.3104708518 0.9966047565 0 -2.4762435754 2.0442491496 1.8147723438 0 -3.5613163194 2.9997641141 1.2165417507 0 -1.0491608378 1.9534089731 -0.858975373 0 -1.1578855469 1.0378594545 -1.1845520535 0 -1.8620165925 2.1800648025 -0.344586504 0 2.9694639711 -4.2231498904 -0.8979640779 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 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:1.6462,-1.3403,-1.9837;1.9617,-1.0904,-2.8606;1.9095,-2.2825,-1.8568;1.47,1.3613,.574;2.3385,-.2796,-.6678;-1.3087,-1.1974,.3794;-1.0092,-.7896,-1.4169;-1.6113,-1.1664,-2.0688;.7165,1.9803,.8245;.2427,1.6457,1.6361;-.1002,-1.0456,-1.69;-.0384,2.0015,.0235;2.5511,.3199,.0756;3.4865,.5412,.0261;2.378,-3.9181,-1.5945;2.1894,-4.6827,-2.1492;-1.338,-1.2683,1.3522;-1.9609,-1.969,1.5684;-.9616,1.0404,2.6313;-.82,.9781,3.5825;-1.1419,.127,2.2912;-2.9271,2.3105,.9966;-2.4762,2.0442,1.8148;-3.5613,2.9998,1.2165;-1.0492,1.9534,-.859;-1.1579,1.0379,-1.1846;-1.862,2.1801,-.3446;2.9695,-4.2232,-.898; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF126 gas 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 45 590.7803115802 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) -0.0233659956 0.000000 0.964857 0.000000 0.986472 1.559327 0.000000 3.724461 4.248442 4.402160 0.000000 1.826536 2.368151 2.368463 2.233549 0.000000 3.786349 4.604872 4.066311 3.782265 3.904012 0.000000 2.770543 3.316796 3.307743 3.838727 3.468217 1.866194 0.000000 3.263317 3.660502 3.699596 4.782048 4.283800 2.467089 0.964176 0.000000 4.447111 4.955772 5.175314 1.006829 3.156713 3.794335 3.958967 4.867361 0.000000 4.897971 5.537393 5.514548 1.647840 3.661643 3.474121 4.101061 5.007211 0.997623 0.000000 1.795317 2.371445 2.365739 3.658443 2.753051 2.401279 0.983064 1.562561 4.018141 4.292351 0.000000 4.246743 4.677457 5.067812 1.728673 3.366182 3.460252 3.287410 4.109415 1.100855 1.675200 3.496386 0.000000 2.795682 3.310240 3.304262 1.581717 0.978311 4.158447 4.016731 4.912596 2.585311 3.085842 3.465756 3.088124 0.000000 3.311515 3.649721 3.742402 2.244769 1.572549 5.112850 4.905524 5.769954 3.222007 3.786113 4.281048 3.815433 0.962448 0.000000 2.707746 3.126050 1.721467 5.779142 3.754891 4.989023 4.614371 4.869490 6.588094 6.778879 3.795004 6.595365 4.558449 4.872411 0.000000 3.390247 3.669109 2.434073 6.668045 4.648054 5.547773 5.091521 5.178451 7.443623 7.626792 4.322221 7.373084 5.486916 5.805486 0.963288 0.000000 4.476538 5.354238 4.676822 3.924934 4.309876 0.975823 2.829344 3.433474 3.879812 3.327313 3.291977 3.761176 4.390633 5.320592 5.432608 6.029960 0.000000 5.101389 5.981221 5.177856 4.883686 5.132234 1.560269 3.347935 3.741113 4.828948 4.234005 3.864235 4.674172 5.275031 6.193043 5.712176 6.197539 0.962123 0.000000 5.810977 6.576308 6.279198 3.201276 4.849479 3.193630 4.442848 5.232927 2.638973 1.675451 4.875197 2.928652 4.403463 5.178993 7.321026 8.095446 2.666088 3.344393 0.000000 6.514598 7.316438 6.904166 3.800221 5.442683 3.902698 5.306001 6.096068 3.312365 2.315855 5.693211 3.784792 4.908797 5.602194 7.810331 8.599623 3.207612 3.747478 0.963615 0.000000 5.310560 6.136461 5.685345 3.360663 4.586347 2.331708 3.821978 4.571997 3.006570 2.156995 4.279076 3.142281 4.311027 5.169566 6.622082 7.344979 1.693291 2.363613 0.991157 1.579643 0.000000 6.567050 7.095403 7.254669 4.518179 6.099638 3.912217 4.371898 4.818364 3.662548 3.301255 5.145146 3.063805 5.901016 6.723566 8.582151 9.218411 3.931880 4.424334 2.854586 3.591885 3.103253 0.000000 6.548186 7.168044 7.171894 4.192682 5.894518 3.732528 4.541611 5.112589 3.343377 2.753745 5.241784 3.025475 5.592213 6.404105 8.410507 9.095776 3.533108 4.053734 1.992143 2.646588 2.383912 0.971367 0.000000 7.496441 7.991030 8.202298 5.330237 7.008068 4.836463 5.273254 5.652683 4.415023 4.059510 6.065666 3.851055 6.770947 7.558644 9.541200 10.169516 4.814387 5.232033 3.549547 4.147207 3.906509 0.962140 1.564695 0.000000 4.402144 4.726175 5.262349 2.958061 4.061932 3.395385 2.799420 3.393059 2.439686 2.826494 3.253478 1.342609 4.062508 4.832157 6.838209 7.496044 3.918233 4.702018 3.608819 4.553028 3.642501 2.664089 3.032119 3.422507 0.000000 3.762645 4.131655 4.570078 3.178483 3.771961 2.732250 1.848125 2.417896 2.904725 3.207393 2.390591 1.908174 3.982496 4.825195 6.101816 6.697719 3.433113 4.155115 3.820936 4.779342 3.593144 3.083366 3.427366 3.923111 0.977779 0.000000 5.233327 5.625592 6.035370 3.551960 4.878417 3.498242 3.270445 3.772867 2.838151 2.939121 3.913950 1.868905 4.807575 5.606220 7.531783 8.171165 3.878828 4.569939 3.311455 4.236996 3.417715 1.717622 2.249122 2.448805 0.988283 1.583027 0.000000 3.352689 3.831680 2.410187 5.966634 4.000357 5.393457 5.280948 5.630147 6.820948 6.949901 4.488563 6.974448 4.664956 4.880605 0.963349 1.544478 5.687570 5.955863 7.457486 7.841395 6.782223 9.002621 8.734699 9.964573 7.368904 6.692934 8.040559 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:2.7359,.2787,-.9052;3.1344,.6019,-1.7223;3.4764,-.0881,-.3664;-.3208,2.0409,.2878;1.8486,1.5923,.0022;-.1336,-1.7286,.5345;.5492,-1.4015,-1.1712;.735,-2.1624,-1.7335;-1.295,1.8586,.1108;-1.7008,1.3537,.8695;1.3781,-.8752,-1.1245;-1.4049,1.2119,-.7732;1.242,2.1953,.4772;1.6643,3.0577,.5423;4.7503,-.7123,.6088;5.401,-1.3822,.3726;-.527,-1.7093,1.4273;-.5119,-2.61,1.7652;-2.4331,.1275,1.7455;-2.7222,.2836,2.6514;-1.7699,-.609,1.7616;-3.7419,-.7641,-.6295;-3.6521,-.5048,.3023;-4.6803,-.8125,-.8362;-1.5829,.3154,-1.7567;-.8824,-.3652,-1.7117;-2.4405,-.1328,-1.5557;5.0024,-.3781,1.4765; 1.0463038 0.4020902 0.3847292 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.51D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657423700302 -688.657423700 1 6.864554502521e+02 -2.797739520607e+03 8.318697010697e+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. PT1896.400S Tue Aug 1 13:05:24 2023 -19.29387 -19.28341 -19.28051 -19.27795 -19.26798 -19.26744 -19.25885 -19.25510 -19.24813 -1.20211 -1.17830 -1.16815 -1.16327 -1.15781 -1.15340 -1.14859 -1.13955 -1.13207 -0.71227 -0.69453 -0.69327 -0.69125 -0.68968 -0.68376 -0.68257 -0.67591 -0.66942 -0.66076 -0.58244 -0.57582 -0.56346 -0.54927 -0.53745 -0.52928 -0.51937 -0.51456 -0.49932 -0.48047 -0.47417 -0.47085 -0.46855 -0.46436 -0.45727 -0.44989 -0.44254 -0.13438 -0.10881 -0.09027 -0.08769 -0.06921 -0.06302 -0.05362 -0.03098 -0.02536 -0.01932 -0.00562 -0.00493 0.00381 0.00887 0.01302 0.01780 0.02221 0.02535 0.03203 0.04936 0.04998 0.05840 0.06665 0.06959 0.07470 0.07930 0.08972 0.09654 0.10065 0.10660 0.10828 0.11374 0.11757 0.12694 0.13118 0.14010 0.14219 0.14559 0.14688 0.15296 0.16427 0.16548 0.17548 0.18052 0.18833 0.19728 0.20779 0.21276 0.23419 0.25319 0.25732 0.31645 0.32286 0.32633 0.33643 0.36206 0.37191 0.37511 0.39069 0.39519 0.40379 0.41034 0.42794 0.43104 0.44435 0.45181 0.47502 0.47817 0.48952 0.49323 0.50378 0.51547 0.52185 0.54036 0.76953 0.78037 0.80690 0.81302 0.82092 0.83599 0.83725 0.86006 0.86487 0.86752 0.87041 0.89581 0.90290 0.91430 0.92164 0.92426 0.93486 0.93846 0.94256 0.94500 0.94693 0.96578 0.96944 0.97958 0.98653 1.00224 1.01760 1.06490 1.09624 1.11292 1.11610 1.12122 1.13567 1.14862 1.15453 1.16163 1.16795 1.18025 1.18638 1.21204 1.23085 1.23423 1.25169 1.27198 1.28639 1.29747 1.31424 1.32694 1.34796 1.35063 1.36833 1.37770 1.38400 1.39402 1.42274 1.42681 1.44424 1.45723 1.48231 1.49636 1.51476 1.52610 1.53688 1.54657 1.56476 1.58539 1.61751 1.63368 1.66691 1.68075 1.69051 1.75730 1.77555 1.83766 1.87272 1.88841 1.90046 1.90240 1.90884 1.91885 1.94016 2.03884 2.08396 2.09518 2.11911 2.14906 2.15693 2.16747 2.18485 2.19767 2.20558 2.23028 2.24850 2.27038 2.33330 2.34625 2.35173 2.41372 2.41868 2.42444 2.43723 2.50165 2.52778 2.53881 2.56346 2.57888 2.60647 2.62343 2.64418 2.69361 2.71556 2.75776 2.92597 2.93959 2.95622 2.96128 2.96593 2.98517 2.98849 2.99164 3.00307 3.01443 3.01959 3.02191 3.02580 3.04492 3.08691 3.11626 3.13949 3.15254 3.15774 3.16593 3.17119 3.17758 3.19124 3.20127 3.21600 3.23964 3.45298 3.54087 3.55520 3.56211 3.57039 3.58065 3.59781 3.61271 3.62012 3.70815 3.72285 3.73436 3.76123 3.76659 3.77066 3.78101 3.78725 3.79806 3.82885 4.78718 4.82230 4.83510 4.84410 4.86738 4.88680 4.88748 4.90648 4.99468 5.18524 5.22318 5.24197 5.25722 5.28923 5.30840 5.33144 5.33723 5.47528 5.51667 5.51957 5.53283 5.53389 5.53863 5.55555 5.57788 5.59315 5.73874 49.71308 49.73072 49.74742 49.75044 49.76108 49.77689 49.78082 49.79600 49.82197 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 -0.759172 0.301540 0.483073 0.487032 0.406061 0.374281 -0.720834 0.314369 -0.605406 0.410301 0.409540 0.448016 -0.700900 0.319788 -0.624453 0.313104 -0.661278 0.308642 -0.720519 0.331198 0.415501 -0.635106 0.333194 0.323398 -0.614687 0.366707 0.387984 0.308626 1.00000 5.1838 -2.0092 1.5378 5.7683 11.3410 -39.1946 -43.4971 -0.1452 -6.0096 2.4892 35.1245 -15.4110 -19.7135 -0.1452 -6.0096 2.4892 129.4481 -7.6639 24.6338 38.4132 -41.3176 32.6645 5.2761 -14.5839 8.4405 -4.5418 -490.3317 -444.7661 -428.8818 -174.1094 196.3006 44.6037 5.0048 -87.6680 12.3333 -400.8003 -279.8612 -146.7659 -0.5347 -14.7579 4.0662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF126 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6574237 RMSD=8.862e-09 Dipole=0.7122677,-2.1138472,-0.4179651 Quadrupole=0.8522477,2.2278457,-3.0800934,-13.4299251,-10.8510937,15.2225083 PG=C01 [X(H19O9)] 0 1.6462291362 -1.3403238792 -1.9837299458 0 1.9616934111 -1.0904086767 -2.8606408663 0 1.9095022707 -2.2825049546 -1.856806663 0 1.4699710532 1.3612505402 0.5740107043 0 2.3385422018 -0.2795718396 -0.6677729268 0 -1.3086846723 -1.1974091607 0.3794241596 0 -1.0091877059 -0.7895673163 -1.4168625388 0 -1.6113372823 -1.1663747303 -2.0688341443 0 0.7164581118 1.9802828106 0.8244536593 0 0.2426532858 1.6457437038 1.6361457235 0 -0.1002061033 -1.0455810024 -1.6900373016 0 -0.0384332438 2.0015130881 0.0234734253 0 2.5511367159 0.3198706822 0.0755743949 0 3.4864818474 0.5412059547 0.026107377 0 2.3780257564 -3.9180887173 -1.5945119852 0 2.1893811772 -4.6826833877 -2.1492485753 0 -1.3380006416 -1.268348194 1.3522232856 0 -1.9608833959 -1.9690369105 1.5684007862 0 -0.9616149371 1.0403795975 2.6313384624 0 -0.8200319022 0.9781004043 3.5824589051 0 -1.1419354292 0.1270440042 2.2911987414 0 -2.9271114459 2.3104708518 0.9966047565 0 -2.4762435754 2.0442491496 1.8147723438 0 -3.5613163194 2.9997641141 1.2165417507 0 -1.0491608378 1.9534089731 -0.858975373 0 -1.1578855469 1.0378594545 -1.1845520535 0 -1.8620165925 2.1800648025 -0.344586504 0 2.9694639711 -4.2231498904 -0.8979640779 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 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:1.6462,-1.3403,-1.9837;1.9617,-1.0904,-2.8606;1.9095,-2.2825,-1.8568;1.47,1.3613,.574;2.3385,-.2796,-.6678;-1.3087,-1.1974,.3794;-1.0092,-.7896,-1.4169;-1.6113,-1.1664,-2.0688;.7165,1.9803,.8245;.2427,1.6457,1.6361;-.1002,-1.0456,-1.69;-.0384,2.0015,.0235;2.5511,.3199,.0756;3.4865,.5412,.0261;2.378,-3.9181,-1.5945;2.1894,-4.6827,-2.1492;-1.338,-1.2683,1.3522;-1.9609,-1.969,1.5684;-.9616,1.0404,2.6313;-.82,.9781,3.5825;-1.1419,.127,2.2912;-2.9271,2.3105,.9966;-2.4762,2.0442,1.8148;-3.5613,2.9998,1.2165;-1.0492,1.9534,-.859;-1.1579,1.0379,-1.1846;-1.862,2.1801,-.3446;2.9695,-4.2232,-.898; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF126 gas 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 45 590.7803115802 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) -0.0233659956 0.000000 0.964857 0.000000 0.986472 1.559327 0.000000 3.724461 4.248442 4.402160 0.000000 1.826536 2.368151 2.368463 2.233549 0.000000 3.786349 4.604872 4.066311 3.782265 3.904012 0.000000 2.770543 3.316796 3.307743 3.838727 3.468217 1.866194 0.000000 3.263317 3.660502 3.699596 4.782048 4.283800 2.467089 0.964176 0.000000 4.447111 4.955772 5.175314 1.006829 3.156713 3.794335 3.958967 4.867361 0.000000 4.897971 5.537393 5.514548 1.647840 3.661643 3.474121 4.101061 5.007211 0.997623 0.000000 1.795317 2.371445 2.365739 3.658443 2.753051 2.401279 0.983064 1.562561 4.018141 4.292351 0.000000 4.246743 4.677457 5.067812 1.728673 3.366182 3.460252 3.287410 4.109415 1.100855 1.675200 3.496386 0.000000 2.795682 3.310240 3.304262 1.581717 0.978311 4.158447 4.016731 4.912596 2.585311 3.085842 3.465756 3.088124 0.000000 3.311515 3.649721 3.742402 2.244769 1.572549 5.112850 4.905524 5.769954 3.222007 3.786113 4.281048 3.815433 0.962448 0.000000 2.707746 3.126050 1.721467 5.779142 3.754891 4.989023 4.614371 4.869490 6.588094 6.778879 3.795004 6.595365 4.558449 4.872411 0.000000 3.390247 3.669109 2.434073 6.668045 4.648054 5.547773 5.091521 5.178451 7.443623 7.626792 4.322221 7.373084 5.486916 5.805486 0.963288 0.000000 4.476538 5.354238 4.676822 3.924934 4.309876 0.975823 2.829344 3.433474 3.879812 3.327313 3.291977 3.761176 4.390633 5.320592 5.432608 6.029960 0.000000 5.101389 5.981221 5.177856 4.883686 5.132234 1.560269 3.347935 3.741113 4.828948 4.234005 3.864235 4.674172 5.275031 6.193043 5.712176 6.197539 0.962123 0.000000 5.810977 6.576308 6.279198 3.201276 4.849479 3.193630 4.442848 5.232927 2.638973 1.675451 4.875197 2.928652 4.403463 5.178993 7.321026 8.095446 2.666088 3.344393 0.000000 6.514598 7.316438 6.904166 3.800221 5.442683 3.902698 5.306001 6.096068 3.312365 2.315855 5.693211 3.784792 4.908797 5.602194 7.810331 8.599623 3.207612 3.747478 0.963615 0.000000 5.310560 6.136461 5.685345 3.360663 4.586347 2.331708 3.821978 4.571997 3.006570 2.156995 4.279076 3.142281 4.311027 5.169566 6.622082 7.344979 1.693291 2.363613 0.991157 1.579643 0.000000 6.567050 7.095403 7.254669 4.518179 6.099638 3.912217 4.371898 4.818364 3.662548 3.301255 5.145146 3.063805 5.901016 6.723566 8.582151 9.218411 3.931880 4.424334 2.854586 3.591885 3.103253 0.000000 6.548186 7.168044 7.171894 4.192682 5.894518 3.732528 4.541611 5.112589 3.343377 2.753745 5.241784 3.025475 5.592213 6.404105 8.410507 9.095776 3.533108 4.053734 1.992143 2.646588 2.383912 0.971367 0.000000 7.496441 7.991030 8.202298 5.330237 7.008068 4.836463 5.273254 5.652683 4.415023 4.059510 6.065666 3.851055 6.770947 7.558644 9.541200 10.169516 4.814387 5.232033 3.549547 4.147207 3.906509 0.962140 1.564695 0.000000 4.402144 4.726175 5.262349 2.958061 4.061932 3.395385 2.799420 3.393059 2.439686 2.826494 3.253478 1.342609 4.062508 4.832157 6.838209 7.496044 3.918233 4.702018 3.608819 4.553028 3.642501 2.664089 3.032119 3.422507 0.000000 3.762645 4.131655 4.570078 3.178483 3.771961 2.732250 1.848125 2.417896 2.904725 3.207393 2.390591 1.908174 3.982496 4.825195 6.101816 6.697719 3.433113 4.155115 3.820936 4.779342 3.593144 3.083366 3.427366 3.923111 0.977779 0.000000 5.233327 5.625592 6.035370 3.551960 4.878417 3.498242 3.270445 3.772867 2.838151 2.939121 3.913950 1.868905 4.807575 5.606220 7.531783 8.171165 3.878828 4.569939 3.311455 4.236996 3.417715 1.717622 2.249122 2.448805 0.988283 1.583027 0.000000 3.352689 3.831680 2.410187 5.966634 4.000357 5.393457 5.280948 5.630147 6.820948 6.949901 4.488563 6.974448 4.664956 4.880605 0.963349 1.544478 5.687570 5.955863 7.457486 7.841395 6.782223 9.002621 8.734699 9.964573 7.368904 6.692934 8.040559 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:2.7359,.2787,-.9052;3.1344,.6019,-1.7223;3.4764,-.0881,-.3664;-.3208,2.0409,.2878;1.8486,1.5923,.0022;-.1336,-1.7286,.5345;.5492,-1.4015,-1.1712;.735,-2.1624,-1.7335;-1.295,1.8586,.1108;-1.7008,1.3537,.8695;1.3781,-.8752,-1.1245;-1.4049,1.2119,-.7732;1.242,2.1953,.4772;1.6643,3.0577,.5423;4.7503,-.7123,.6088;5.401,-1.3822,.3726;-.527,-1.7093,1.4273;-.5119,-2.61,1.7652;-2.4331,.1275,1.7455;-2.7222,.2836,2.6514;-1.7699,-.609,1.7616;-3.7419,-.7641,-.6295;-3.6521,-.5048,.3023;-4.6803,-.8125,-.8362;-1.5829,.3154,-1.7567;-.8824,-.3652,-1.7117;-2.4405,-.1328,-1.5557;5.0024,-.3781,1.4765; 1.0463038 0.4020902 0.3847292 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= 1.54D-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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665352253400 -688.684385999496 -0.019033746095 -688.684477962053 -0.000091962558 -688.684524889891 -0.000046927838 -688.684537117098 -0.000012227206 -688.684537240409 -0.000000123312 -688.684537294279 -0.000000053869 -688.684537295386 -0.000000001108 -688.684537295460 -0.000000000073 -688.684537295 9 6.863861220064e+02 -2.797754721692e+03 8.319271168057e+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. PT2084.500S Tue Aug 1 13:09:46 2023 -19.29432 -19.28260 -19.27945 -19.27723 -19.26759 -19.26754 -19.25983 -19.25495 -19.24832 -1.20149 -1.17683 -1.16653 -1.16184 -1.15670 -1.15238 -1.14791 -1.13835 -1.13123 -0.71153 -0.69321 -0.69258 -0.69001 -0.68761 -0.68257 -0.68156 -0.67530 -0.66828 -0.65993 -0.58203 -0.57613 -0.56321 -0.54941 -0.53775 -0.52921 -0.51983 -0.51497 -0.50051 -0.48014 -0.47406 -0.47091 -0.46878 -0.46533 -0.45880 -0.45060 -0.44364 -0.13505 -0.10935 -0.09092 -0.08866 -0.07043 -0.06379 -0.05458 -0.03199 -0.02630 -0.02015 -0.00627 -0.00599 0.00294 0.00841 0.01206 0.01717 0.02065 0.02379 0.03033 0.04753 0.04832 0.05635 0.06524 0.06640 0.07225 0.07541 0.08623 0.09286 0.09789 0.10375 0.10514 0.10971 0.11171 0.12195 0.12684 0.13565 0.13850 0.14289 0.14434 0.14793 0.16006 0.16050 0.17162 0.17609 0.18109 0.19253 0.20028 0.20297 0.22769 0.24243 0.24932 0.30004 0.30597 0.31081 0.31554 0.34451 0.34766 0.35807 0.35872 0.36176 0.37014 0.38112 0.39729 0.40142 0.40622 0.40908 0.41832 0.43208 0.43725 0.44631 0.45350 0.46166 0.46564 0.47816 0.48416 0.48770 0.49450 0.49828 0.51037 0.51308 0.53792 0.55650 0.56906 0.57378 0.58130 0.60410 0.61049 0.61409 0.62676 0.64498 0.65672 0.66534 0.67344 0.68080 0.69702 0.70204 0.70538 0.72091 0.72443 0.72783 0.73586 0.74177 0.75510 0.75774 0.76657 0.77585 0.78403 0.78825 0.79484 0.80881 0.81524 0.82291 0.82726 0.83155 0.83937 0.84091 0.85377 0.87143 0.87177 0.88211 0.88608 0.89167 0.90507 0.90912 0.91738 0.92240 0.94026 0.95015 0.95515 0.96420 0.96750 0.97832 0.98651 0.99137 1.00137 1.00937 1.01452 1.02560 1.02800 1.03115 1.03464 1.05185 1.05597 1.06175 1.07142 1.07943 1.10465 1.10860 1.11351 1.11831 1.13197 1.13972 1.14643 1.14955 1.16202 1.16979 1.18810 1.19793 1.20858 1.21335 1.21999 1.24048 1.25138 1.25633 1.27525 1.27936 1.28504 1.32765 1.33813 1.35014 1.35475 1.35999 1.38570 1.39302 1.39640 1.40244 1.41928 1.43366 1.43949 1.45616 1.46580 1.47507 1.49118 1.50128 1.52357 1.53147 1.56078 1.57218 1.58036 1.58420 1.61113 1.63042 1.65400 1.65813 1.69375 1.72096 1.74789 1.78118 1.81332 1.89169 1.90923 1.93739 1.95921 1.99370 2.01764 2.02977 2.05952 2.08635 2.10157 2.10772 2.14289 2.21376 2.55114 2.56831 2.58787 2.60078 2.61262 2.62110 2.62663 2.63687 2.64272 2.65905 2.68270 2.71758 2.73117 2.76181 2.77090 2.79571 2.82482 2.86225 2.89270 2.90657 2.94172 2.96227 3.00076 3.02401 3.03255 3.05707 3.08135 3.08688 3.09170 3.09922 3.12229 3.13306 3.14298 3.15091 3.16405 3.17726 3.18784 3.19307 3.19903 3.21297 3.22191 3.23090 3.24219 3.24531 3.25827 3.27166 3.28674 3.29431 3.31050 3.31398 3.32856 3.33335 3.34528 3.35028 3.36775 3.37104 3.37763 3.39486 3.39793 3.40710 3.40731 3.43458 3.45395 3.46363 3.55176 3.62552 3.65507 3.65922 3.68816 3.70654 3.73423 3.75661 3.77402 3.80658 3.84310 3.86059 3.87009 3.87267 3.87897 3.88655 3.89710 3.94888 3.96170 3.97346 3.99640 3.99999 4.02508 4.04069 4.05175 4.07337 4.09823 4.11984 4.13977 4.16291 4.17115 4.18348 4.20809 4.24114 4.25918 4.27863 4.28522 4.31860 4.40702 4.43722 4.49347 4.49768 4.50841 4.51718 4.52219 4.52819 4.59364 4.64217 4.67219 4.67365 4.70144 4.71593 4.71744 4.72451 4.74736 4.76379 4.78034 4.84659 4.92348 4.94037 4.94703 4.95243 4.95724 4.96594 5.01437 5.02939 5.03870 5.04753 5.06394 5.07724 5.08261 5.08520 5.09249 5.09941 5.10754 5.13308 5.13467 5.14318 5.14772 5.15340 5.16349 5.17964 5.21006 5.21390 5.22809 5.23576 5.25930 5.26394 5.26561 5.29297 5.30708 5.31396 5.32056 5.32520 5.33997 5.34336 5.34801 5.36470 5.36633 5.38160 5.39582 5.41478 5.42034 5.42930 5.43877 5.44009 5.44605 5.45826 5.46572 5.47254 5.49524 5.50408 5.52881 5.53787 5.56409 5.59491 5.60674 5.63822 5.64720 5.65244 5.65738 5.66922 5.68446 5.69389 5.70271 5.71052 5.75630 5.77126 6.55798 6.68366 6.80114 6.80791 6.82329 6.83244 6.84356 6.85615 6.86582 6.87020 6.87509 6.88330 6.89935 6.90881 6.91705 6.93940 6.96062 6.98286 7.02760 14.18501 14.20067 14.22543 14.22829 14.23135 14.23800 14.24089 14.24441 14.25518 14.26222 14.26841 14.27490 14.27796 14.29088 14.29705 14.29987 14.30128 14.30924 14.31104 14.32701 14.33698 14.34998 14.35528 14.36323 14.36807 14.38612 14.40615 14.51710 14.52918 14.53127 14.54499 14.54816 14.55371 14.56225 14.57130 14.69691 14.79231 14.89826 14.90277 14.90625 14.91392 14.93286 14.95133 14.95724 14.95973 49.83069 49.85182 49.85920 49.86862 49.87453 49.89327 49.90626 49.93081 49.97094 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 -0.757643 0.269790 0.492961 0.538154 0.421619 0.382897 -0.712825 0.272896 -0.747551 0.440685 0.455964 0.606561 -0.668634 0.257505 -0.504758 0.255820 -0.621015 0.248258 -0.691719 0.284975 0.448702 -0.578725 0.319620 0.261187 -0.724165 0.383418 0.417436 0.248586 1.00000 4.9413 -1.8508 1.4518 5.4727 10.1810 -39.0386 -43.0828 -0.2804 -5.6523 2.5158 34.1611 -15.0585 -19.1026 -0.2804 -5.6523 2.5158 124.5399 -6.4873 23.6330 36.6516 -40.2602 30.7179 4.3937 -13.9084 8.1302 -4.4403 -535.4975 -443.7041 -425.9421 -169.3883 190.5881 42.6396 5.8388 -84.9415 11.1837 -400.1010 -280.7453 -146.0837 1.7083 -13.7985 4.1281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF126 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6845373 RMSD=6.252e-09 Dipole=0.697547,-1.9971093,-0.4010909 Quadrupole=0.762752,2.2840222,-3.0467742,-13.1398844,-10.4044485,14.7920472 PG=C01 [X(H19O9)] 0 1.6462291362 -1.3403238792 -1.9837299458 0 1.9616934111 -1.0904086767 -2.8606408663 0 1.9095022707 -2.2825049546 -1.856806663 0 1.4699710532 1.3612505402 0.5740107043 0 2.3385422018 -0.2795718396 -0.6677729268 0 -1.3086846723 -1.1974091607 0.3794241596 0 -1.0091877059 -0.7895673163 -1.4168625388 0 -1.6113372823 -1.1663747303 -2.0688341443 0 0.7164581118 1.9802828106 0.8244536593 0 0.2426532858 1.6457437038 1.6361457235 0 -0.1002061033 -1.0455810024 -1.6900373016 0 -0.0384332438 2.0015130881 0.0234734253 0 2.5511367159 0.3198706822 0.0755743949 0 3.4864818474 0.5412059547 0.026107377 0 2.3780257564 -3.9180887173 -1.5945119852 0 2.1893811772 -4.6826833877 -2.1492485753 0 -1.3380006416 -1.268348194 1.3522232856 0 -1.9608833959 -1.9690369105 1.5684007862 0 -0.9616149371 1.0403795975 2.6313384624 0 -0.8200319022 0.9781004043 3.5824589051 0 -1.1419354292 0.1270440042 2.2911987414 0 -2.9271114459 2.3104708518 0.9966047565 0 -2.4762435754 2.0442491496 1.8147723438 0 -3.5613163194 2.9997641141 1.2165417507 0 -1.0491608378 1.9534089731 -0.858975373 0 -1.1578855469 1.0378594545 -1.1845520535 0 -1.8620165925 2.1800648025 -0.344586504 0 2.9694639711 -4.2231498904 -0.8979640779