Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF20 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:.2268,-2.648,-.6228;.4835,-2.6191,.3428;.07,-3.5706,-.8428;2.0214,.1377,-.9878;1.6636,-1.8536,-1.3379;-1.8669,.1603,.9394;-1.8275,-.8495,-.7668;-2.6335,-1.2257,-1.1285;1.6468,1.0105,-.5897;1.4771,.8726,.3939;-1.1601,-1.5703,-.7462;.7293,1.2306,-1.0613;2.3932,-1.2156,-1.4779;2.7226,-1.3182,-2.3738;.9033,-2.3114,1.8644;1.6475,-2.7568,2.2747;-1.5876,.8285,1.5845;-1.878,1.6766,1.2254;.9555,.5232,1.8579;1.3239,1.017,2.5962;-.0383,.6857,1.8447;-2.1173,3.2542,-.1368;-3.0147,3.4458,-.4238;-1.7391,4.1042,.1062;-.5481,1.4047,-1.6623;-1.0899,.6042,-1.5027;-1.054,2.1514,-1.3018;1.0154,-1.3592,2.0238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228818/Gau-8118.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228818/" 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/ CONF20 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 2 4 4 5 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9995 0.9614 1.7907 1.7606 1.6082 1.0298 1.4866 0.9793 0.9699 0.9603 0.9826 1.7885 1.0077 1.0548 1.5929 1.4224 0.96 0.9595 0.972 0.9657 1.5775 0.9615 1.0071 1.8907 0.9615 0.9616 1.9245 0.9797 0.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 5 1 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 106.8955 99.6085 104.6173 117.722 116.2884 109.4217 160.7164 106.8944 120.6365 108.9545 108.8217 108.6917 108.573 111.0795 119.3897 108.6331 121.2183 111.8875 107.1646 105.7317 109.2792 115.865 117.875 106.0051 106.7793 107.7741 115.5815 101.1276 105.443 116.6899 116.2501 109.1417 113.8975 106.2342 163.5778 162.3454 163.208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 9 9 1 9 17 1 9 9 1 9 17 2 4 10 11 12 21 2 4 10 11 12 21 15 13 19 7 25 19 15 13 19 7 25 19 4 7 1 9 1 1 4 7 1 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.8345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5825 171.8909 170.5568 174.7339 171.5061 175.2845 183.3546 187.1286 182.4902 178.8252 175.4663 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 2 2 3 3 5 5 3 3 5 5 11 11 2 3 11 10 10 12 12 1 1 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 5 5 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 13 13 13 13 13 13 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 27 8 26 8 26 8 26 16 28 16 28 16 28 13 13 13 5 14 5 14 4 14 25 25 20 21 28 20 21 28 26 27 26 27 19 19 10 20 28 10 20 28 15 15 15 27 25 25 7 7 22 22 -124.1057 103.0175 -5.6993 -138.5761 131.48 -1.3967 55.729 -178.0675 -68.0747 58.1287 -179.4266 -53.2231 -45.1818 -160.1393 64.1529 61.4242 -172.1438 -54.0747 72.3573 -29.5963 -162.8321 164.3124 -71.5957 122.3174 -117.122 -11.6709 -122.8148 -2.2542 103.1969 55.9843 173.6363 -60.5465 57.1056 15.9949 151.1233 63.5117 -168.9714 -45.8265 -53.4465 74.0705 -162.7846 -50.8884 175.8164 59.7708 -130.9805 -111.799 122.7347 35.4848 -87.7235 -74.2034 45.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 622.2720473887 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= 2.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00106 0.00277 0.00307 0.00433 0.00465 0.00556 0.00575 0.00887 0.01019 0.01207 0.01293 0.01566 0.01914 0.02030 0.02366 0.02569 0.02768 0.03209 0.03369 0.03472 0.03656 0.03789 0.04116 0.04505 0.04887 0.04989 0.05243 0.05634 0.05861 0.06205 0.06352 0.06480 0.06949 0.07139 0.07557 0.07731 0.07913 0.08851 0.09300 0.09828 0.10763 0.11154 0.11384 0.12516 0.12801 0.13288 0.13617 0.13995 0.14828 0.15582 0.16055 0.17188 0.17323 0.19118 0.21965 0.24346 0.37550 0.39766 0.42779 0.44684 0.47186 0.48210 0.49022 0.50798 0.51507 0.53095 0.53785 0.54353 0.55044 0.55148 0.55173 0.55352 0.55463 0.55795 0.56807 0.64376 1.22736 -5.82312712e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.87629 1.82199 3.42895 3.38283 3.15309 1.93110 2.86376 1.85135 1.84027 1.82148 1.86053 3.44729 1.89945 1.98225 3.07868 2.74396 1.81765 1.81711 1.84103 1.83298 3.07287 1.82222 1.89563 3.55505 1.82492 1.82473 3.63413 1.85143 1.83969 1.86804 1.75848 1.82924 2.05814 2.03739 1.87736 2.75097 1.85975 2.11887 1.94949 1.91264 1.89683 1.90022 2.02626 2.23069 1.91748 2.27978 2.08639 1.88993 1.84876 1.93923 2.06351 2.08558 1.82522 1.82910 1.88791 2.02948 1.77125 1.83774 2.05322 2.04614 1.90221 2.02197 1.85598 2.83207 2.82844 2.79800 2.92906 2.99963 3.01951 2.96587 3.04822 2.93921 3.02044 3.19709 3.29254 3.20223 3.13530 3.03361 -2.12704 1.77415 -0.05343 -2.43542 2.32325 -0.05875 0.30840 -3.12867 -1.87696 0.96915 2.50379 -0.93329 -0.89023 -2.91447 1.02003 1.04550 -2.65518 -0.97921 1.60329 -0.37380 -3.07071 2.81874 -1.24739 2.16192 -2.02168 -0.19194 -2.10761 -0.00802 1.82173 0.93853 3.01657 -1.11432 0.96372 0.33606 -3.02777 1.08603 -2.95159 -0.77144 -0.99702 1.24854 -2.85450 -0.91158 3.02764 0.98423 -2.32087 -1.95346 2.10986 0.61985 -1.57140 -1.27859 0.83767 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00067 -0.00009 -0.00001 0.00008 -0.00031 0.00003 -0.00004 -0.00002 -0.00002 0.00015 -0.00006 0.00002 0.00031 -0.00010 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00053 -0.00002 -0.00002 0.00027 0.00000 -0.00001 0.00010 0.00016 -0.00028 -0.00002 0.00017 -0.00015 0.00037 0.00002 0.00030 -0.00020 0.00001 -0.00014 0.00017 -0.00010 -0.00022 -0.00003 -0.00032 -0.00002 0.00006 0.00003 0.00004 0.00013 0.00037 -0.00011 -0.00004 -0.00010 -0.00000 -0.00023 0.00005 0.00003 0.00012 0.00004 -0.00010 0.00003 0.00015 0.00013 0.00003 0.00009 0.00004 -0.00014 0.00009 -0.00014 0.00007 -0.00019 -0.00009 -0.00002 -0.00003 -0.00007 -0.00005 0.00050 0.00025 0.00050 0.00026 0.00046 0.00021 0.00040 -0.00091 0.00022 -0.00109 0.00040 -0.00092 0.00082 0.00060 0.00052 0.00019 -0.00067 0.00003 -0.00083 -0.00067 0.00006 -0.00020 -0.00009 0.00007 0.00009 -0.00021 -0.00005 -0.00002 -0.00033 0.00003 0.00000 0.00005 0.00003 0.00203 0.00084 0.00028 0.00059 0.00038 0.00013 0.00043 0.00023 -0.00118 -0.00167 -0.00140 -0.00020 0.00047 0.00023 -0.00006 0.00002 -0.00014 -0.00013 0.00002 0.00001 0.00017 0.00010 -0.00009 -0.00002 0.00013 0.00001 0.00001 0.00001 0.00001 -0.00015 0.00003 -0.00000 -0.00013 0.00002 0.00000 0.00001 0.00003 0.00001 0.00008 0.00001 0.00002 -0.00044 0.00002 0.00001 -0.00012 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00004 0.00004 -0.00002 -0.00001 -0.00007 0.00007 -0.00003 0.00002 -0.00014 0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00004 -0.00001 0.00002 -0.00012 -0.00008 -0.00000 0.00003 0.00004 -0.00002 0.00006 -0.00003 -0.00005 -0.00007 0.00003 0.00004 0.00005 -0.00008 -0.00003 -0.00001 -0.00003 -0.00017 0.00013 -0.00011 0.00020 -0.00005 0.00016 0.00013 -0.00002 0.00007 0.00006 0.00002 -0.00008 -0.00007 -0.00018 -0.00017 -0.00010 -0.00009 0.00023 -0.00002 0.00027 0.00001 0.00021 -0.00004 0.00009 0.00013 0.00011 -0.00002 -0.00001 0.00020 0.00022 -0.00007 -0.00007 0.00002 0.00001 -0.00015 -0.00016 -0.00008 -0.00017 -0.00018 -0.00010 -0.00001 0.00014 0.00003 0.00018 0.00006 -0.00005 0.00003 -0.00003 0.00000 0.00011 0.00004 0.00007 -0.00014 -0.00004 -0.00011 0.00016 -0.00003 0.00014 0.00007 -0.00003 -0.00011 -0.00001 0.00002 -0.00001 -0.00050 0.00001 -0.00010 0.00007 -0.00017 0.00004 -0.00002 -0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00019 -0.00008 0.00001 0.00000 -0.00001 -0.00002 0.00007 0.00000 -0.00002 0.00009 -0.00001 -0.00001 0.00014 0.00000 -0.00000 0.00004 0.00018 -0.00029 0.00001 0.00014 -0.00011 0.00035 0.00000 0.00024 -0.00013 -0.00002 -0.00012 0.00003 -0.00006 -0.00024 -0.00005 -0.00031 -0.00002 0.00002 0.00002 0.00006 0.00001 0.00030 -0.00012 -0.00002 -0.00006 -0.00002 -0.00017 0.00002 -0.00001 0.00005 0.00008 -0.00006 0.00008 0.00007 0.00010 0.00002 0.00005 -0.00013 -0.00001 -0.00002 0.00007 0.00002 -0.00002 0.00004 -0.00004 0.00004 -0.00002 -0.00002 0.00041 0.00018 0.00032 0.00009 0.00035 0.00012 0.00063 -0.00093 0.00049 -0.00108 0.00061 -0.00095 0.00091 0.00073 0.00063 0.00016 -0.00068 0.00023 -0.00061 -0.00074 -0.00001 -0.00018 -0.00009 -0.00008 -0.00007 -0.00029 -0.00022 -0.00020 -0.00043 0.00002 0.00015 0.00008 0.00020 0.00209 0.00079 0.00031 0.00056 0.00039 0.00023 0.00048 0.00030 -0.00132 -0.00170 -0.00151 -0.00004 0.00044 0.00038 0.00001 -0.00001 -0.00025 -0.00014 1.87631 1.82199 3.42845 3.38284 3.15298 1.93117 2.86358 1.85140 1.84024 1.82147 1.86052 3.44730 1.89942 1.98226 3.07886 2.74388 1.81765 1.81711 1.84102 1.83296 3.07294 1.82223 1.89562 3.55514 1.82491 1.82472 3.63427 1.85143 1.83969 1.86808 1.75866 1.82895 2.05815 2.03753 1.87725 2.75132 1.85975 2.11910 1.94936 1.91261 1.89671 1.90025 2.02620 2.23044 1.91743 2.27947 2.08637 1.88995 1.84878 1.93929 2.06353 2.08587 1.82510 1.82908 1.88785 2.02946 1.77108 1.83776 2.05321 2.04619 1.90228 2.02190 1.85606 2.83214 2.82854 2.79802 2.92911 2.99950 3.01950 2.96585 3.04829 2.93924 3.02041 3.19713 3.29250 3.20226 3.13528 3.03359 -2.12663 1.77433 -0.05311 -2.43533 2.32360 -0.05862 0.30903 -3.12960 -1.87647 0.96808 2.50440 -0.93424 -0.88932 -2.91374 1.02066 1.04566 -2.65586 -0.97898 1.60268 -0.37453 -3.07073 2.81856 -1.24748 2.16184 -2.02175 -0.19222 -2.10782 -0.00822 1.82130 0.93855 3.01672 -1.11424 0.96393 0.33815 -3.02699 1.08635 -2.95103 -0.77106 -0.99679 1.24902 -2.85419 -0.91290 3.02593 0.98272 -2.32091 -1.95301 2.11024 0.61986 -1.57141 -1.27884 0.83753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001264 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.886320e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9929 0.9642 1.8145 1.7901 1.6685 1.0219 1.5154 0.9797 0.9738 0.9639 0.9845 1.8242 1.0051 1.049 1.6292 1.452 0.9619 0.9616 0.9742 0.97 1.6261 0.9643 1.0031 1.8813 0.9657 0.9656 1.9231 0.9797 0.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 5 1 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 107.0309 100.7534 104.8079 117.9229 116.7339 107.5648 157.6192 106.5557 121.4023 111.6973 109.5859 108.6804 108.8746 116.0959 127.8089 109.8634 130.622 119.5413 108.2849 105.9261 111.1098 118.2305 119.4948 104.5773 104.7997 108.1691 116.2805 101.4854 105.2947 117.6409 117.2353 108.9884 115.8501 106.3401 162.2654 162.0578 160.3138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 9 1 9 17 1 9 9 1 9 2 4 10 11 12 21 2 4 10 11 12 15 13 19 7 25 19 15 13 19 7 25 4 7 1 9 1 1 4 7 1 9 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.8229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8659 173.0053 169.9318 174.6502 168.4046 173.0582 183.1799 188.6488 183.474 179.6395 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 2 2 3 3 5 5 3 3 5 5 11 11 2 3 11 10 10 12 12 1 1 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 5 5 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 13 13 13 13 13 13 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 8 26 8 26 8 26 16 28 16 28 16 28 13 13 13 5 14 5 14 4 14 25 25 20 21 28 20 21 28 26 27 26 27 19 19 10 20 28 10 20 28 15 15 15 27 25 25 7 7 22 -121.8706 101.6512 -3.0612 -139.5394 133.1123 -3.3659 17.6703 -179.2596 -107.5418 55.5283 143.4565 -53.4733 -51.0066 -166.9866 58.4434 59.9028 -152.1305 -56.1047 91.862 -21.417 -175.939 161.5019 -71.4705 123.8687 -115.8337 -10.9971 -120.7569 -0.4593 104.3773 53.7737 172.8368 -63.846 55.2171 19.2546 -173.4787 62.2251 -169.1135 -44.2005 -57.1252 71.5363 -163.5508 -52.2298 173.4707 56.3923 -132.9761 -111.9249 120.886 35.5147 -90.0345 -73.258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260576779 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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3.679488 1.937942 0.000000 3.268851 3.735753 3.636917 4.861689 4.366426 2.553214 0.963884 0.000000 4.012159 4.001296 4.944426 1.021894 3.044063 3.853448 3.962035 4.890163 0.000000 3.974370 3.728017 4.927516 1.656270 3.329517 3.438677 3.951884 4.913601 1.005146 0.000000 1.790116 2.258068 2.384731 3.641342 2.908181 2.495552 0.984550 1.561805 3.864866 3.849849 0.000000 4.037387 4.185792 4.959686 1.682628 3.323045 3.352536 3.335616 4.207469 1.048960 1.671168 3.452972 0.000000 2.745876 3.012589 3.397826 1.515434 0.979695 4.988891 4.237935 5.003209 2.530246 2.979421 3.607949 2.995994 0.000000 3.383629 3.767324 3.857913 2.238046 1.589130 5.878495 4.966123 5.653616 3.242802 3.819961 4.325044 3.674795 0.961857 0.000000 2.642919 1.668542 3.182991 3.897849 3.366147 3.777297 4.044977 4.747231 4.148396 3.505669 3.421882 4.546125 3.831343 4.680428 0.000000 3.398135 2.407870 3.762965 4.701098 4.110679 4.585697 4.944343 5.592191 4.963655 4.268667 4.309749 5.441921 4.551522 5.336476 0.961575 0.000000 4.534493 4.259572 5.334977 4.415655 5.138334 0.973826 2.870703 3.513509 3.839744 3.271025 3.374205 3.441525 5.361151 6.279644 3.978082 4.709496 0.000000 5.210074 5.052833 6.027804 4.705968 5.657788 1.551631 3.204062 3.769709 4.001544 3.579534 3.883684 3.433857 5.790893 6.663318 4.882959 5.640978 0.969970 0.000000 4.244860 3.674772 5.140402 3.115120 4.194837 3.037402 4.162219 5.074416 2.622622 1.629165 4.088527 3.033151 4.116568 5.039742 2.817716 3.416206 2.612944 3.195441 0.000000 5.156720 4.521232 6.030270 3.824225 5.042804 3.767650 5.074629 5.969381 3.251677 2.265156 5.039295 3.739710 4.878333 5.762971 3.438439 3.839812 3.158139 3.645200 0.964280 0.000000 4.293231 3.804487 5.177893 3.557741 4.530094 2.175580 3.615082 4.467324 2.979228 2.117328 3.740916 3.044758 4.580020 5.524243 3.115543 3.784463 1.626091 2.253256 1.003127 1.593533 0.000000 6.471711 6.532567 7.302773 5.294979 6.571936 3.246810 4.198995 4.629850 4.474437 4.424997 5.016526 3.663344 6.527917 7.253391 6.604306 7.431375 2.945128 2.008461 4.620916 4.989421 3.877176 0.000000 7.003888 7.129137 7.773065 6.100014 7.228769 3.711864 4.510215 4.753296 5.336070 5.326130 5.415637 4.457884 7.251788 7.951317 7.295948 8.126453 3.531791 2.596122 5.489999 5.879625 4.684645 0.965707 0.000000 7.183941 7.184884 8.054322 5.638092 7.137405 3.992319 5.072124 5.561488 4.723521 4.652351 5.835557 4.025975 6.984645 7.695042 7.114126 7.902788 3.515884 2.593467 4.843152 5.046493 4.191703 0.965606 1.535232 0.000000 4.373231 4.706556 5.206269 2.955341 4.047003 3.059164 2.773508 3.443366 2.498335 2.967053 3.239677 1.452041 3.955574 4.555269 5.300436 6.245649 3.334942 3.073746 3.974273 4.714062 3.629766 2.865014 3.447543 3.453008 0.000000 3.727848 4.124330 4.500726 3.191186 3.767214 2.505105 1.824228 2.467636 2.934957 3.249714 2.371741 1.998519 3.917128 4.566510 4.874941 5.831696 3.042363 2.946820 4.014881 4.854535 3.566704 3.157215 3.610308 3.921143 0.979736 0.000000 5.131019 5.373900 5.970957 3.721673 4.944577 3.013715 3.182636 3.767952 3.068741 3.363304 3.833376 2.070959 4.850026 5.484179 5.786287 6.706493 3.104266 2.578498 4.136513 4.759330 3.637093 1.923097 2.520727 2.516019 0.973522 1.563427 0.000000 3.171243 2.310002 3.883438 3.528770 3.570799 3.448836 4.074516 4.883143 3.574516 2.785510 3.625610 4.029439 3.827896 4.737740 0.974229 1.568939 3.439548 4.302153 1.881252 2.464822 2.301498 5.993186 6.750652 6.410009 4.890330 4.606804 5.284887 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:2.4036,-.3028,1.4396;2.5224,.5684,.9783;3.0808,-.3547,2.1239;1.001,-1.4198,-1.461;2.5234,-1.4477,.037;-1.1329,1.1684,1.1478;-.2756,-.2742,2.1172;-.4326,-.3672,3.0637;.0891,-1.0597,-1.749;.1261,-.057,-1.8082;.7004,-.3,1.9908;-.6224,-1.331,-1.0275;2.328,-1.8196,-.848;2.8097,-2.6432,-.9701;2.3884,1.9156,.0031;3.0101,2.6289,-.1681;-1.5592,1.6493,.4162;-2.4395,1.2547,.3155;.0994,1.5587,-1.6009;-.1108,2.1299,-2.3488;-.5899,1.7104,-.8881;-3.9057,-.0848,.0151;-4.5619,-.1857,.7164;-4.4155,-.0008,-.8006;-1.5176,-1.6669,.0653;-1.141,-1.3247,.9025;-2.419,-1.3046,.0022;1.689,1.9506,-.6742; 0.9299744 0.5393499 0.5107847 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -5.52573603e-01 -1.72993377e-01 3.38707459e-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 0.000493715 0.002776312 -0.000395759 -0.000032274 -0.001465629 -0.000077385 -0.000737189 -0.002856936 -0.000969452 -0.000671988 0.002082768 0.000919061 -0.001660164 -0.002355519 -0.000180480 -0.001531806 -0.002217398 -0.002802282 0.001310267 0.003991788 0.002070121 -0.003070660 -0.001619417 -0.001135569 0.001229694 0.000134829 -0.000307905 0.000347127 0.000144998 -0.001030977 0.000937610 -0.002645756 -0.000549264 0.001650176 -0.000475681 0.000907736 0.000555231 0.000895383 0.000808976 0.002045897 -0.001131917 -0.002742333 -0.001630542 -0.000011970 -0.001261461 0.002229496 -0.001995805 0.002208083 0.000525868 -0.000724967 0.001703468 -0.001690867 0.003648213 -0.001857880 0.000157579 -0.002235943 -0.000248439 0.001296812 0.001130790 0.002682115 0.000197078 0.000582569 0.000949915 0.002805843 -0.005241107 0.000477955 -0.003820472 0.000914505 -0.001061217 0.001343025 0.003575533 0.001118853 0.000242395 0.000533019 -0.001600547 -0.001384095 -0.000980813 0.000349067 -0.001924870 0.002009416 0.000686092 0.000787114 0.003538736 0.001339511 0.005241107 0.001788711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661843530452 -688.661844214131 -0.000000683679 -688.661844208627 0.000000005504 -688.661844226062 -0.000000017435 -688.661844226281 -0.000000000219 -688.661844226304 -0.000000000024 -688.661844226 6 6.864507165376e+02 -2.853430479378e+03 8.594124299829e+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) PT24342.400S Tue Aug 1 12:48:19 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 -0.725197 0.434505 0.319525 0.474614 0.365071 0.323331 -0.706831 0.320670 -0.594546 0.412618 0.370569 0.466503 -0.639894 0.316511 -0.629098 0.298322 -0.589350 0.338739 -0.768188 0.321765 0.446290 -0.619827 0.305556 0.301266 -0.615435 0.351223 0.362300 0.358989 1.00000 -19.31138 -19.29852 -19.28019 -19.27519 -19.27491 -19.27159 -19.26805 -19.25745 -19.25418 -1.21857 -1.18662 -1.17163 -1.16930 -1.16503 -1.15463 -1.15247 -1.14216 -1.13969 -0.72266 -0.71583 -0.70294 -0.69908 -0.69372 -0.68808 -0.68434 -0.68009 -0.67249 -0.66638 -0.59179 -0.58531 -0.57084 -0.55770 -0.54456 -0.53181 -0.52535 -0.52166 -0.50897 -0.48912 -0.48204 -0.47745 -0.47129 -0.46952 -0.46654 -0.45143 -0.44958 -0.13676 -0.11699 -0.09660 -0.08419 -0.07592 -0.05691 -0.04468 -0.03845 -0.03106 -0.01718 -0.01229 -0.00802 -0.00250 0.00524 0.01077 0.01658 0.02261 0.02875 0.03301 0.04261 0.05158 0.06297 0.06787 0.07286 0.07996 0.08339 0.08819 0.08926 0.09632 0.10317 0.11049 0.12120 0.12424 0.13038 0.13260 0.13836 0.14005 0.14709 0.14813 0.15957 0.16210 0.16734 0.17039 0.17784 0.19088 0.20681 0.21610 0.23464 0.24417 0.25997 0.27577 0.30200 0.32477 0.33541 0.34961 0.36228 0.36669 0.37616 0.39539 0.40202 0.41696 0.42449 0.43285 0.43579 0.44541 0.45410 0.47514 0.47920 0.48415 0.48977 0.50089 0.51115 0.53610 0.54738 0.76569 0.79026 0.80735 0.81142 0.82306 0.83285 0.84153 0.85682 0.87185 0.88329 0.89329 0.89394 0.90226 0.90762 0.90876 0.91291 0.92356 0.92850 0.93111 0.94053 0.95017 0.95565 0.96883 0.97206 0.98957 0.99349 1.00123 1.02265 1.10126 1.10829 1.11190 1.11673 1.12931 1.14140 1.14815 1.16338 1.17454 1.19106 1.20033 1.22088 1.24389 1.25976 1.26511 1.27778 1.30259 1.31246 1.31415 1.33518 1.34540 1.36377 1.38515 1.39130 1.42552 1.43204 1.43292 1.44531 1.46311 1.47521 1.49579 1.50256 1.52094 1.52755 1.54946 1.55695 1.57323 1.58817 1.61060 1.62776 1.65468 1.68078 1.72244 1.75595 1.78574 1.81484 1.88267 1.88688 1.89629 1.90036 1.91538 1.93936 1.99867 2.02372 2.06553 2.08255 2.10982 2.14101 2.15637 2.18646 2.20377 2.21710 2.23083 2.26194 2.26760 2.31071 2.33836 2.34631 2.38861 2.40172 2.43603 2.44122 2.45140 2.50022 2.52351 2.55556 2.58143 2.58849 2.61292 2.64875 2.66312 2.68343 2.69767 2.71010 2.92521 2.93329 2.94920 2.95410 2.96014 2.96679 2.98794 2.99020 3.00266 3.00857 3.01166 3.02141 3.04295 3.05001 3.05623 3.09147 3.14332 3.15028 3.15952 3.16188 3.16794 3.17716 3.18600 3.19650 3.20856 3.22103 3.48316 3.52694 3.54972 3.57218 3.57905 3.58625 3.60461 3.61300 3.62419 3.69253 3.71746 3.72285 3.76111 3.76714 3.77026 3.78387 3.78852 3.79637 3.81007 4.81707 4.82236 4.82979 4.83676 4.86293 4.88780 4.89158 4.92106 4.96897 5.18300 5.21338 5.24326 5.25805 5.27291 5.30607 5.34458 5.35927 5.44728 5.51395 5.52114 5.52581 5.53513 5.54924 5.55758 5.59712 5.61022 5.68214 49.70178 49.72432 49.75525 49.75983 49.77056 49.78312 49.79561 49.80002 49.81869 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 -0.706327 0.424733 0.322772 0.494269 0.365489 0.332014 -0.706089 0.318630 -0.597313 0.422468 0.373169 0.467968 -0.675333 0.334871 -0.692862 0.332096 -0.617532 0.348589 -0.759149 0.329829 0.436123 -0.623866 0.306866 0.302693 -0.619321 0.345348 0.364565 0.375299 1.00000 -4.64406896e-01 1.00336874e-01 3.75798364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1804 0.2550 0.9552 1.5397 -2.9674 -47.9617 -37.3396 -1.1582 4.3152 -7.9222 26.4555 -18.5388 -7.9167 -1.1582 4.3152 -7.9222 -99.9287 6.4750 33.4445 54.2191 -8.0830 18.6326 -0.2150 7.8160 -27.9708 5.6068 -501.5076 -604.4440 -407.7394 19.9630 70.2933 -11.1637 -28.2323 26.5569 -66.8722 -249.0377 -249.3474 -176.7463 -6.6160 -26.1531 -12.7754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6618442 6.941E-9 1.117E-5 -2.8040812,13.3665709,-10.5624898,-12.2313243,4.9027782,5.3647099 C01 [X(H19O9)] -0.5819002 0.1681793 0.0085787 0.000025568 -0.000006572 -0.000021358 -0.000004707 0.000000231 0.000025329 -0.000005768 -0.000009495 0.000005078 0.000002150 -0.000001656 -0.000006648 -0.000025466 0.000000744 -0.000009887 -0.000000030 -0.000009252 0.000000099 0.000005974 0.000018330 -0.000002661 -0.000007526 -0.000006969 -0.000001820 0.000018976 0.000010949 -0.000008739 -0.000016870 -0.000003799 0.000006635 0.000000397 -0.000002332 0.000002852 -0.000009799 -0.000000600 0.000003286 0.000010130 0.000005164 0.000015823 0.000005397 -0.000002681 -0.000007170 -0.000029255 -0.000003200 -0.000002214 0.000002900 -0.000009071 0.000003458 -0.000012556 -0.000008780 0.000002640 0.000007590 0.000011059 0.000000433 0.000008079 -0.000023300 -0.000002408 -0.000000653 0.000003301 0.000014338 -0.000000192 0.000013545 -0.000000334 0.000000912 -0.000013424 0.000001859 -0.000008693 0.000003597 -0.000006470 0.000005518 0.000009130 0.000001649 0.000000486 -0.000010289 0.000014513 -0.000009591 -0.000005017 -0.000013264 0.000007608 0.000012490 0.000003403 0.000029419 0.000027898 -0.000018422 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:.2358,-2.7269,-.6575;.5016,-2.6954,.2986;.0728,-3.652,-.8749;2.011,.1597,-1.0388;1.6593,-1.9102,-1.4317;-1.7942,.1633,.853;-1.8115,-.8746,-.7834;-2.6433,-1.2438,-1.1009;1.6627,1.0227,-.6167;1.5328,.8865,.3706;-1.1596,-1.6125,-.7815;.7379,1.2598,-1.0512;2.3369,-1.2182,-1.5789;2.867,-1.4388,-2.3506;.9462,-2.2412,1.8414;1.29,-2.7623,2.5727;-1.5378,.847,1.4974;-1.87,1.6859,1.1417;1.0313,.5748,1.889;1.4037,1.0755,2.6242;.0421,.7402,1.8671;-2.1816,3.2486,-.081;-3.093,3.4274,-.3454;-1.8255,4.1015,.1987;-.576,1.4572,-1.637;-1.1081,.6448,-1.5077;-1.1,2.1895,-1.2671;1.0945,-1.2992,2.0408; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF20 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:.2358,-2.7269,-.6575;.5016,-2.6954,.2986;.0728,-3.652,-.8749;2.011,.1597,-1.0388;1.6593,-1.9102,-1.4317;-1.7942,.1633,.853;-1.8115,-.8746,-.7834;-2.6433,-1.2438,-1.1009;1.6627,1.0227,-.6167;1.5328,.8865,.3706;-1.1596,-1.6125,-.7815;.7379,1.2598,-1.0512;2.3369,-1.2182,-1.5789;2.867,-1.4388,-2.3506;.9462,-2.2412,1.8414;1.29,-2.7623,2.5727;-1.5378,.847,1.4974;-1.87,1.6859,1.1417;1.0313,.5748,1.889;1.4037,1.0755,2.6242;.0421,.7402,1.8671;-2.1816,3.2486,-.081;-3.093,3.4274,-.3454;-1.8255,4.1015,.1987;-.576,1.4572,-1.637;-1.1081,.6448,-1.5077;-1.1,2.1895,-1.2671;1.0945,-1.2992,2.0408; Optimization basicity/ CONF20 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/CONF20/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 2 4 4 5 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9929 0.9642 1.8145 1.7901 1.6685 1.0219 1.5154 0.9797 0.9738 0.9639 0.9845 1.8242 1.0051 1.049 1.6292 1.452 0.9619 0.9616 0.9742 0.97 1.6261 0.9643 1.0031 1.8813 0.9657 0.9656 1.9231 0.9797 0.9735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 5 1 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 107.0309 100.7534 104.8079 117.9229 116.7339 107.5648 157.6192 106.5557 121.4023 111.6973 109.5859 108.6804 108.8746 116.0959 127.8089 109.8634 130.622 119.5413 108.2849 105.9261 111.1098 118.2305 119.4948 104.5773 104.7997 108.1691 116.2805 101.4854 105.2947 117.6409 117.2353 108.9884 115.8501 106.3401 162.2654 162.0578 160.3138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 9 9 1 9 17 1 9 9 1 9 17 2 4 10 11 12 21 2 4 10 11 12 21 15 13 19 7 25 19 15 13 19 7 25 19 4 7 1 9 1 1 4 7 1 9 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8659 173.0053 169.9318 174.6502 168.4046 173.0582 183.1799 188.6488 183.474 179.6395 173.8133 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 2 2 3 3 5 5 3 3 5 5 11 11 2 3 11 10 10 12 12 1 1 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 5 5 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 13 13 13 13 13 13 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 27 8 26 8 26 8 26 16 28 16 28 16 28 13 13 13 5 14 5 14 4 14 25 25 20 21 28 20 21 28 26 27 26 27 19 19 10 20 28 10 20 28 15 15 15 27 25 25 7 7 22 22 -121.8706 101.6512 -3.0612 -139.5394 133.1123 -3.3659 17.6703 -179.2596 -107.5418 55.5283 143.4565 -53.4733 -51.0066 -166.9866 58.4434 59.9028 -152.1305 -56.1047 91.862 -21.417 -175.939 161.5019 -71.4705 123.8687 -115.8337 -10.9971 -120.7569 -0.4593 104.3773 53.7737 172.8368 -63.846 55.2171 19.2546 -173.4787 62.2251 -169.1135 -44.2005 -57.1252 71.5363 -163.5508 -52.2298 173.4707 56.3923 -132.9761 -111.9249 120.886 35.5147 -90.0345 -73.258 47.995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00028 0.00036 0.00055 0.00064 0.00077 0.00149 0.00247 0.00309 0.00438 0.00499 0.00612 0.00631 0.00667 0.00722 0.00753 0.00836 0.00902 0.00966 0.00992 0.01039 0.01140 0.01206 0.01259 0.01350 0.01465 0.01567 0.01598 0.01696 0.01700 0.01705 0.01858 0.01903 0.02018 0.02287 0.02414 0.02452 0.02558 0.02657 0.02801 0.03094 0.03444 0.03702 0.04065 0.04453 0.05416 0.05444 0.05711 0.06088 0.06549 0.08157 0.08289 0.08586 0.09048 0.10154 0.11701 0.17930 0.31617 0.34318 0.38211 0.41199 0.42648 0.43155 0.44270 0.46482 0.47146 0.48451 0.49321 0.49932 0.52539 0.53015 0.53164 0.53269 0.53360 0.54167 0.54241 0.54551 0.79655 Angle between quadratic step and forces= 81.43 degrees. 1 2 3 0.00106365 0.00000650 0.00000000 0.00000916 0.00000592 0.00000592 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 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 1.87629 1.82199 3.42895 3.38283 3.15309 1.93110 2.86376 1.85135 1.84027 1.82148 1.86053 3.44729 1.89945 1.98225 3.07868 2.74396 1.81765 1.81711 1.84103 1.83298 3.07287 1.82222 1.89563 3.55505 1.82492 1.82473 3.63413 1.85143 1.83969 1.86804 1.75848 1.82924 2.05814 2.03739 1.87736 2.75097 1.85975 2.11887 1.94949 1.91264 1.89683 1.90022 2.02626 2.23069 1.91748 2.27978 2.08639 1.88993 1.84876 1.93923 2.06351 2.08558 1.82522 1.82910 1.88791 2.02948 1.77125 1.83774 2.05322 2.04614 1.90221 2.02197 1.85598 2.83207 2.82844 2.79800 2.92906 2.99963 3.01951 2.96587 3.04822 2.93921 3.02044 3.19709 3.29254 3.20223 3.13530 3.03361 -2.12704 1.77415 -0.05343 -2.43542 2.32325 -0.05875 0.30840 -3.12867 -1.87696 0.96915 2.50379 -0.93329 -0.89023 -2.91447 1.02003 1.04550 -2.65518 -0.97921 1.60329 -0.37380 -3.07071 2.81874 -1.24739 2.16192 -2.02168 -0.19194 -2.10761 -0.00802 1.82173 0.93853 3.01657 -1.11432 0.96372 0.33606 -3.02777 1.08603 -2.95159 -0.77144 -0.99702 1.24854 -2.85450 -0.91158 3.02764 0.98423 -2.32087 -1.95346 2.10986 0.61985 -1.57140 -1.27859 0.83767 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00013 0.00012 -0.00047 0.00004 0.00022 0.00089 0.00011 -0.00033 -0.00008 0.00029 -0.00018 -0.00078 0.00047 -0.00031 0.00022 0.00001 0.00000 0.00102 0.00031 -0.00005 -0.00075 0.00075 0.00005 0.01275 -0.00443 0.01079 -0.00638 0.01125 -0.00592 0.00488 0.00389 0.00373 0.00162 -0.00068 0.00192 -0.00038 -0.00478 -0.00247 0.00017 0.00061 -0.00034 -0.00007 -0.00108 -0.00057 -0.00031 -0.00131 -0.00073 -0.00023 -0.00049 0.00001 0.01647 0.00247 0.00045 0.00108 0.00051 0.00036 0.00100 0.00043 -0.01152 -0.01259 -0.01198 0.00027 0.00158 0.00176 -0.00041 -0.00064 -0.00179 -0.00114 1.87644 1.82201 3.42791 3.38353 3.15255 1.93113 2.86388 1.85145 1.84026 1.82150 1.86052 3.44703 1.89944 1.98239 3.07879 2.74355 1.81768 1.81716 1.84113 1.83298 3.07309 1.82225 1.89565 3.55388 1.82494 1.82475 3.63358 1.85145 1.83971 1.86805 1.75925 1.82805 2.05910 2.03721 1.87688 2.75134 1.85967 2.11920 1.94971 1.91243 1.89681 1.90007 2.02608 2.22989 1.91734 2.27744 2.08546 1.88970 1.84880 1.93939 2.06340 2.08617 1.82503 1.82927 1.88786 2.02957 1.77035 1.83774 2.05300 2.04619 1.90270 2.02184 1.85611 2.83159 2.82848 2.79822 2.92995 2.99974 3.01918 2.96579 3.04851 2.93903 3.01966 3.19756 3.29223 3.20245 3.13531 3.03362 -2.12602 1.77446 -0.05347 -2.43617 2.32400 -0.05870 0.32115 -3.13309 -1.86617 0.96277 2.51504 -0.93920 -0.88536 -2.91058 1.02376 1.04712 -2.65586 -0.97729 1.60291 -0.37858 -3.07319 2.81891 -1.24678 2.16158 -2.02175 -0.19301 -2.10818 -0.00832 1.82041 0.93780 3.01634 -1.11481 0.96373 0.35253 -3.02530 1.08648 -2.95050 -0.77093 -0.99666 1.24954 -2.85407 -0.92310 3.01504 0.97225 -2.32060 -1.95188 2.11162 0.61943 -1.57204 -1.28038 0.83653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.008789 0.001066 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.965797e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 618.9311482488 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) -0.0256596180 0.000000 0.992890 0.000000 0.964158 1.573593 0.000000 3.410090 3.495428 4.279242 0.000000 1.814522 2.224999 2.420868 2.135995 0.000000 3.841322 3.708055 4.585568 4.249477 4.630938 0.000000 2.763708 3.136248 3.357418 3.968114 3.679488 1.937942 0.000000 3.268851 3.735753 3.636917 4.861689 4.366426 2.553214 0.963884 0.000000 4.012159 4.001296 4.944426 1.021894 3.044063 3.853448 3.962035 4.890163 0.000000 3.974370 3.728017 4.927516 1.656270 3.329517 3.438677 3.951884 4.913601 1.005146 0.000000 1.790116 2.258068 2.384731 3.641342 2.908181 2.495552 0.984550 1.561805 3.864866 3.849849 0.000000 4.037387 4.185792 4.959686 1.682628 3.323045 3.352536 3.335616 4.207469 1.048960 1.671168 3.452972 0.000000 2.745876 3.012589 3.397826 1.515434 0.979695 4.988891 4.237935 5.003209 2.530246 2.979421 3.607949 2.995994 0.000000 3.383629 3.767324 3.857913 2.238046 1.589130 5.878495 4.966123 5.653616 3.242802 3.819961 4.325044 3.674795 0.961857 0.000000 2.642919 1.668542 3.182991 3.897849 3.366147 3.777297 4.044977 4.747231 4.148396 3.505669 3.421882 4.546125 3.831343 4.680428 0.000000 3.398135 2.407870 3.762965 4.701098 4.110679 4.585697 4.944343 5.592191 4.963655 4.268667 4.309749 5.441921 4.551522 5.336476 0.961575 0.000000 4.534493 4.259572 5.334977 4.415655 5.138334 0.973826 2.870703 3.513509 3.839744 3.271025 3.374205 3.441525 5.361151 6.279644 3.978082 4.709496 0.000000 5.210074 5.052833 6.027804 4.705968 5.657788 1.551631 3.204062 3.769709 4.001544 3.579534 3.883684 3.433857 5.790893 6.663318 4.882959 5.640978 0.969970 0.000000 4.244860 3.674772 5.140402 3.115120 4.194837 3.037402 4.162219 5.074416 2.622622 1.629165 4.088527 3.033151 4.116568 5.039742 2.817716 3.416206 2.612944 3.195441 0.000000 5.156720 4.521232 6.030270 3.824225 5.042804 3.767650 5.074629 5.969381 3.251677 2.265156 5.039295 3.739710 4.878333 5.762971 3.438439 3.839812 3.158139 3.645200 0.964280 0.000000 4.293231 3.804487 5.177893 3.557741 4.530094 2.175580 3.615082 4.467324 2.979228 2.117328 3.740916 3.044758 4.580020 5.524243 3.115543 3.784463 1.626091 2.253256 1.003127 1.593533 0.000000 6.471711 6.532567 7.302773 5.294979 6.571936 3.246810 4.198995 4.629850 4.474437 4.424997 5.016526 3.663344 6.527917 7.253391 6.604306 7.431375 2.945128 2.008461 4.620916 4.989421 3.877176 0.000000 7.003888 7.129137 7.773065 6.100014 7.228769 3.711864 4.510215 4.753296 5.336070 5.326130 5.415637 4.457884 7.251788 7.951317 7.295948 8.126453 3.531791 2.596122 5.489999 5.879625 4.684645 0.965707 0.000000 7.183941 7.184884 8.054322 5.638092 7.137405 3.992319 5.072124 5.561488 4.723521 4.652351 5.835557 4.025975 6.984645 7.695042 7.114126 7.902788 3.515884 2.593467 4.843152 5.046493 4.191703 0.965606 1.535232 0.000000 4.373231 4.706556 5.206269 2.955341 4.047003 3.059164 2.773508 3.443366 2.498335 2.967053 3.239677 1.452041 3.955574 4.555269 5.300436 6.245649 3.334942 3.073746 3.974273 4.714062 3.629766 2.865014 3.447543 3.453008 0.000000 3.727848 4.124330 4.500726 3.191186 3.767214 2.505105 1.824228 2.467636 2.934957 3.249714 2.371741 1.998519 3.917128 4.566510 4.874941 5.831696 3.042363 2.946820 4.014881 4.854535 3.566704 3.157215 3.610308 3.921143 0.979736 0.000000 5.131019 5.373900 5.970957 3.721673 4.944577 3.013715 3.182636 3.767952 3.068741 3.363304 3.833376 2.070959 4.850026 5.484179 5.786287 6.706493 3.104266 2.578498 4.136513 4.759330 3.637093 1.923097 2.520727 2.516019 0.973522 1.563427 0.000000 3.171243 2.310002 3.883438 3.528770 3.570799 3.448836 4.074516 4.883143 3.574516 2.785510 3.625610 4.029439 3.827896 4.737740 0.974229 1.568939 3.439548 4.302153 1.881252 2.464822 2.301498 5.993186 6.750652 6.410009 4.890330 4.606804 5.284887 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:2.4036,-.3028,1.4396;2.5224,.5684,.9783;3.0808,-.3547,2.1239;1.001,-1.4198,-1.461;2.5234,-1.4477,.037;-1.1329,1.1684,1.1478;-.2756,-.2742,2.1172;-.4326,-.3672,3.0637;.0891,-1.0597,-1.749;.1261,-.057,-1.8082;.7004,-.3,1.9908;-.6224,-1.331,-1.0275;2.328,-1.8196,-.848;2.8097,-2.6432,-.9701;2.3884,1.9156,.0031;3.0101,2.6289,-.1681;-1.5592,1.6493,.4162;-2.4395,1.2547,.3155;.0994,1.5587,-1.6009;-.1108,2.1299,-2.3488;-.5899,1.7104,-.8881;-3.9057,-.0848,.0151;-4.5619,-.1857,.7164;-4.4155,-.0008,-.8006;-1.5176,-1.6669,.0653;-1.141,-1.3247,.9025;-2.419,-1.3046,.0022;1.689,1.9506,-.6742; 0.9299744 0.5393499 0.5107847 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= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661844226309 -688.661844226 1 6.864507170053e+02 -2.853430502147e+03 8.594124522844e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D+01 1.11D+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= 1.26D+00 1.47D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.14D-02 1.79D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.90D-05 9.92D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D-08 3.42D-05. 53 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.68D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.62D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.741 -0.596 72.130 0.265 -1.652 73.084 92.393 -0.585 84.096 1.129 -2.522 89.331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7823.900S Tue Aug 1 13:04:39 2023 -19.31138 -19.29852 -19.28019 -19.27519 -19.27491 -19.27159 -19.26805 -19.25745 -19.25418 -1.21857 -1.18662 -1.17163 -1.16930 -1.16503 -1.15463 -1.15247 -1.14216 -1.13969 -0.72266 -0.71583 -0.70294 -0.69908 -0.69372 -0.68808 -0.68434 -0.68009 -0.67249 -0.66638 -0.59179 -0.58531 -0.57084 -0.55770 -0.54456 -0.53181 -0.52535 -0.52166 -0.50897 -0.48912 -0.48204 -0.47745 -0.47129 -0.46952 -0.46654 -0.45143 -0.44958 -0.13676 -0.11699 -0.09660 -0.08419 -0.07592 -0.05691 -0.04468 -0.03845 -0.03106 -0.01718 -0.01229 -0.00802 -0.00250 0.00524 0.01077 0.01658 0.02261 0.02875 0.03301 0.04261 0.05158 0.06297 0.06787 0.07286 0.07996 0.08339 0.08819 0.08926 0.09632 0.10317 0.11049 0.12120 0.12424 0.13038 0.13260 0.13836 0.14005 0.14709 0.14813 0.15957 0.16210 0.16734 0.17039 0.17784 0.19088 0.20681 0.21610 0.23464 0.24417 0.25997 0.27577 0.30200 0.32477 0.33541 0.34961 0.36228 0.36669 0.37616 0.39539 0.40202 0.41696 0.42449 0.43285 0.43579 0.44541 0.45410 0.47514 0.47920 0.48415 0.48977 0.50089 0.51115 0.53610 0.54738 0.76569 0.79026 0.80735 0.81142 0.82306 0.83285 0.84153 0.85682 0.87185 0.88329 0.89329 0.89394 0.90226 0.90762 0.90876 0.91291 0.92356 0.92850 0.93111 0.94053 0.95017 0.95564 0.96883 0.97206 0.98957 0.99349 1.00123 1.02265 1.10126 1.10829 1.11190 1.11673 1.12931 1.14140 1.14815 1.16338 1.17454 1.19106 1.20033 1.22088 1.24389 1.25976 1.26511 1.27778 1.30259 1.31246 1.31415 1.33518 1.34540 1.36377 1.38515 1.39130 1.42552 1.43204 1.43292 1.44531 1.46311 1.47521 1.49579 1.50256 1.52094 1.52755 1.54946 1.55695 1.57323 1.58817 1.61060 1.62776 1.65468 1.68078 1.72244 1.75595 1.78574 1.81484 1.88267 1.88688 1.89629 1.90036 1.91538 1.93936 1.99867 2.02372 2.06553 2.08255 2.10982 2.14101 2.15637 2.18646 2.20377 2.21710 2.23083 2.26194 2.26760 2.31071 2.33836 2.34631 2.38861 2.40172 2.43603 2.44122 2.45140 2.50022 2.52351 2.55556 2.58143 2.58849 2.61292 2.64875 2.66312 2.68343 2.69767 2.71010 2.92521 2.93329 2.94920 2.95410 2.96014 2.96679 2.98794 2.99020 3.00266 3.00857 3.01166 3.02141 3.04295 3.05001 3.05623 3.09147 3.14332 3.15028 3.15952 3.16188 3.16794 3.17716 3.18600 3.19650 3.20856 3.22103 3.48316 3.52694 3.54972 3.57218 3.57905 3.58625 3.60461 3.61300 3.62419 3.69253 3.71746 3.72285 3.76111 3.76714 3.77026 3.78387 3.78852 3.79637 3.81007 4.81707 4.82236 4.82979 4.83676 4.86293 4.88780 4.89158 4.92106 4.96897 5.18300 5.21338 5.24326 5.25805 5.27291 5.30607 5.34458 5.35927 5.44728 5.51395 5.52114 5.52581 5.53513 5.54924 5.55758 5.59712 5.61022 5.68214 49.70178 49.72432 49.75525 49.75983 49.77056 49.78312 49.79561 49.80002 49.81869 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 -0.706327 0.424733 0.322772 0.494269 0.365489 0.332014 -0.706089 0.318630 -0.597313 0.422468 0.373169 0.467968 -0.675333 0.334871 -0.692862 0.332096 -0.617532 0.348589 -0.759149 0.329829 0.436123 -0.623866 0.306866 0.302693 -0.619321 0.345348 0.364565 0.375299 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 0.041179 -0.014290 0.787392 0.025027 0.014533 0.063071 0.006803 -0.014306 0.090592 1.00000 -4.64406958e-01 1.00336938e-01 3.75798693e-01 8.27409962e+01 -5.95964985e-01 7.21299702e+01 2.64961827e-01 -1.65202523e+00 7.30840687e+01 -3.9209 -1.9553 -1.2679 -0.0006 -0.0004 -0.0004 43.6085 48.7991 55.8515 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 43.6074 48.7989 55.8508 63.5278 72.8752 80.5125 85.9677 100.0002 102.4991 115.8499 136.3674 157.3223 169.5397 188.2792 198.1458 203.8388 221.7193 256.5089 266.9675 281.0636 307.3959 312.4496 328.2040 340.6637 352.2492 376.6575 392.5192 411.4062 424.1980 475.7969 502.0292 513.5539 550.0364 563.4463 577.6979 611.6344 629.7362 634.9988 660.1163 713.7324 718.1601 796.0815 817.1550 837.6170 932.9010 947.6358 1037.5612 1073.1450 1387.2057 1634.1905 1645.3123 1647.5119 1655.5288 1675.0780 1677.5876 1683.4443 1713.8712 1752.2361 1791.8313 2334.8324 2794.4954 3039.5297 3148.8736 3284.6475 3434.2916 3537.7541 3540.0199 3628.6532 3648.7110 3660.5627 3738.3994 3790.9071 3848.4864 3850.1067 3855.9284 3874.1403 3886.5151 3891.1888 6.0820 5.2831 4.1278 6.2404 2.9371 3.0030 3.1306 3.5339 2.9246 6.4035 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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/ CONF20 gas Redundant internal coordinates found in file. 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3.334942 3.073746 3.974273 4.714062 3.629766 2.865014 3.447543 3.453008 0.000000 3.727848 4.124330 4.500726 3.191186 3.767214 2.505105 1.824228 2.467636 2.934957 3.249714 2.371741 1.998519 3.917128 4.566510 4.874941 5.831696 3.042363 2.946820 4.014881 4.854535 3.566704 3.157215 3.610308 3.921143 0.979736 0.000000 5.131019 5.373900 5.970957 3.721673 4.944577 3.013715 3.182636 3.767952 3.068741 3.363304 3.833376 2.070959 4.850026 5.484179 5.786287 6.706493 3.104266 2.578498 4.136513 4.759330 3.637093 1.923097 2.520727 2.516019 0.973522 1.563427 0.000000 3.171243 2.310002 3.883438 3.528770 3.570799 3.448836 4.074516 4.883143 3.574516 2.785510 3.625610 4.029439 3.827896 4.737740 0.974229 1.568939 3.439548 4.302153 1.881252 2.464822 2.301498 5.993186 6.750652 6.410009 4.890330 4.606804 5.284887 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:2.4036,-.3028,1.4396;2.5224,.5684,.9783;3.0808,-.3547,2.1239;1.001,-1.4198,-1.461;2.5234,-1.4477,.037;-1.1329,1.1684,1.1478;-.2756,-.2742,2.1172;-.4326,-.3672,3.0637;.0891,-1.0597,-1.749;.1261,-.057,-1.8082;.7004,-.3,1.9908;-.6224,-1.331,-1.0275;2.328,-1.8196,-.848;2.8097,-2.6432,-.9701;2.3884,1.9156,.0031;3.0101,2.6289,-.1681;-1.5592,1.6493,.4162;-2.4395,1.2547,.3155;.0994,1.5587,-1.6009;-.1108,2.1299,-2.3488;-.5899,1.7104,-.8881;-3.9057,-.0848,.0151;-4.5619,-.1857,.7164;-4.4155,-.0008,-.8006;-1.5176,-1.6669,.0653;-1.141,-1.3247,.9025;-2.419,-1.3046,.0022;1.689,1.9506,-.6742; 0.9299744 0.5393499 0.5107847 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= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661844226316 -688.661844226 1 6.864507160336e+02 -2.853430503664e+03 8.594124547736e+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. PT91.800S Tue Aug 1 13:04:51 2023 -19.31138 -19.29852 -19.28019 -19.27519 -19.27491 -19.27159 -19.26805 -19.25745 -19.25418 -1.21857 -1.18662 -1.17163 -1.16930 -1.16503 -1.15463 -1.15247 -1.14216 -1.13969 -0.72266 -0.71583 -0.70294 -0.69908 -0.69372 -0.68808 -0.68434 -0.68009 -0.67249 -0.66638 -0.59179 -0.58531 -0.57084 -0.55770 -0.54456 -0.53181 -0.52535 -0.52166 -0.50897 -0.48912 -0.48204 -0.47745 -0.47129 -0.46952 -0.46654 -0.45143 -0.44958 -0.13676 -0.11699 -0.09660 -0.08419 -0.07592 -0.05691 -0.04468 -0.03845 -0.03106 -0.01718 -0.01229 -0.00802 -0.00250 0.00524 0.01077 0.01658 0.02261 0.02875 0.03301 0.04261 0.05158 0.06297 0.06787 0.07286 0.07996 0.08339 0.08819 0.08926 0.09632 0.10317 0.11049 0.12120 0.12424 0.13038 0.13260 0.13836 0.14005 0.14709 0.14813 0.15957 0.16210 0.16734 0.17039 0.17784 0.19088 0.20681 0.21610 0.23464 0.24417 0.25997 0.27577 0.30200 0.32477 0.33541 0.34961 0.36228 0.36669 0.37616 0.39539 0.40202 0.41696 0.42449 0.43285 0.43579 0.44541 0.45410 0.47514 0.47920 0.48415 0.48977 0.50089 0.51115 0.53610 0.54738 0.76569 0.79026 0.80735 0.81142 0.82306 0.83285 0.84153 0.85682 0.87185 0.88329 0.89329 0.89394 0.90226 0.90762 0.90876 0.91291 0.92356 0.92850 0.93111 0.94053 0.95017 0.95565 0.96883 0.97206 0.98957 0.99349 1.00123 1.02265 1.10126 1.10829 1.11190 1.11673 1.12931 1.14140 1.14815 1.16338 1.17454 1.19106 1.20033 1.22088 1.24389 1.25976 1.26511 1.27778 1.30259 1.31246 1.31415 1.33518 1.34540 1.36377 1.38515 1.39130 1.42552 1.43204 1.43292 1.44531 1.46311 1.47521 1.49579 1.50256 1.52094 1.52755 1.54946 1.55695 1.57323 1.58817 1.61060 1.62776 1.65468 1.68078 1.72244 1.75595 1.78574 1.81484 1.88267 1.88688 1.89629 1.90036 1.91538 1.93936 1.99867 2.02372 2.06553 2.08255 2.10982 2.14101 2.15637 2.18646 2.20377 2.21710 2.23083 2.26194 2.26760 2.31071 2.33836 2.34631 2.38861 2.40172 2.43603 2.44122 2.45140 2.50022 2.52351 2.55556 2.58143 2.58849 2.61292 2.64875 2.66312 2.68343 2.69767 2.71010 2.92521 2.93329 2.94920 2.95410 2.96014 2.96679 2.98794 2.99020 3.00266 3.00857 3.01166 3.02141 3.04295 3.05001 3.05623 3.09147 3.14332 3.15028 3.15952 3.16188 3.16794 3.17716 3.18600 3.19650 3.20856 3.22103 3.48316 3.52694 3.54972 3.57218 3.57905 3.58625 3.60461 3.61300 3.62419 3.69253 3.71746 3.72285 3.76111 3.76714 3.77026 3.78387 3.78852 3.79637 3.81007 4.81707 4.82236 4.82979 4.83676 4.86293 4.88780 4.89158 4.92106 4.96897 5.18300 5.21338 5.24326 5.25805 5.27291 5.30607 5.34458 5.35927 5.44728 5.51395 5.52114 5.52581 5.53513 5.54924 5.55758 5.59712 5.61022 5.68214 49.70178 49.72432 49.75525 49.75983 49.77056 49.78312 49.79561 49.80002 49.81869 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 -0.706327 0.424733 0.322772 0.494269 0.365489 0.332014 -0.706089 0.318630 -0.597313 0.422468 0.373169 0.467968 -0.675333 0.334871 -0.692862 0.332096 -0.617532 0.348589 -0.759149 0.329829 0.436123 -0.623866 0.306866 0.302693 -0.619321 0.345348 0.364565 0.375299 1.00000 -1.1804 0.2550 0.9552 1.5397 -2.9674 -47.9617 -37.3396 -1.1582 4.3152 -7.9222 26.4555 -18.5388 -7.9167 -1.1582 4.3152 -7.9222 -99.9287 6.4750 33.4445 54.2191 -8.0830 18.6326 -0.2150 7.8160 -27.9708 5.6068 -501.5075 -604.4440 -407.7394 19.9630 70.2933 -11.1637 -28.2323 26.5569 -66.8722 -249.0376 -249.3474 -176.7463 -6.6160 -26.1531 -12.7754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF20 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6618442 RMSD=1.461e-09 Dipole=-0.5819002,0.1681793,0.0085785 Quadrupole=-2.8040803,13.366571,-10.5624907,-12.2313244,4.9027786,5.3647097 PG=C01 [X(H19O9)] 0 0.235803623 -2.7268960145 -0.6575314462 0 0.5015618688 -2.6953658903 0.2986114367 0 0.0727530168 -3.6519604817 -0.8749491601 0 2.0109708277 0.1596513664 -1.0387650142 0 1.6592629345 -1.9102262269 -1.4316789918 0 -1.794175589 0.163283084 0.8530336448 0 -1.8114655765 -0.874622936 -0.7834477985 0 -2.6433160007 -1.2438337994 -1.1009067313 0 1.6627268284 1.0227230661 -0.6167462697 0 1.5328025723 0.8864590397 0.3706093979 0 -1.1596306247 -1.6124885696 -0.781520535 0 0.7378535619 1.2597667894 -1.0511849786 0 2.3369395647 -1.2182169848 -1.5789167522 0 2.866995488 -1.4388065335 -2.3506355599 0 0.9461678598 -2.2412276483 1.8413742796 0 1.2900386479 -2.7622670148 2.5727409074 0 -1.5377704819 0.8469522675 1.4973865416 0 -1.8700425562 1.6859424441 1.1416725184 0 1.0312847997 0.5748001585 1.8890057081 0 1.4036534296 1.0755188835 2.6241640923 0 0.0421226984 0.7401558687 1.8671213884 0 -2.1816124951 3.2486158387 -0.0809858652 0 -3.0930453458 3.427433797 -0.3453792132 0 -1.8255316041 4.1014864426 0.1986797338 0 -0.5760138226 1.4572076816 -1.6370111701 0 -1.1080753403 0.6447623706 -1.507685184 0 -1.1000190037 2.1895434203 -1.2670821812 0 1.0945247679 -1.2992478051 2.0408388993 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:.2358,-2.7269,-.6575;.5016,-2.6954,.2986;.0728,-3.652,-.8749;2.011,.1597,-1.0388;1.6593,-1.9102,-1.4317;-1.7942,.1633,.853;-1.8115,-.8746,-.7834;-2.6433,-1.2438,-1.1009;1.6627,1.0227,-.6167;1.5328,.8865,.3706;-1.1596,-1.6125,-.7815;.7379,1.2598,-1.0512;2.3369,-1.2182,-1.5789;2.867,-1.4388,-2.3506;.9462,-2.2412,1.8414;1.29,-2.7623,2.5727;-1.5378,.847,1.4974;-1.87,1.6859,1.1417;1.0313,.5748,1.889;1.4037,1.0755,2.6242;.0421,.7402,1.8671;-2.1816,3.2486,-.081;-3.093,3.4274,-.3454;-1.8255,4.1015,.1987;-.576,1.4572,-1.637;-1.1081,.6448,-1.5077;-1.1,2.1895,-1.2671;1.0945,-1.2992,2.0408; 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/ CONF20 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 45 618.9311482488 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) -0.0256596180 0.000000 0.992890 0.000000 0.964158 1.573593 0.000000 3.410090 3.495428 4.279242 0.000000 1.814522 2.224999 2.420868 2.135995 0.000000 3.841322 3.708055 4.585568 4.249477 4.630938 0.000000 2.763708 3.136248 3.357418 3.968114 3.679488 1.937942 0.000000 3.268851 3.735753 3.636917 4.861689 4.366426 2.553214 0.963884 0.000000 4.012159 4.001296 4.944426 1.021894 3.044063 3.853448 3.962035 4.890163 0.000000 3.974370 3.728017 4.927516 1.656270 3.329517 3.438677 3.951884 4.913601 1.005146 0.000000 1.790116 2.258068 2.384731 3.641342 2.908181 2.495552 0.984550 1.561805 3.864866 3.849849 0.000000 4.037387 4.185792 4.959686 1.682628 3.323045 3.352536 3.335616 4.207469 1.048960 1.671168 3.452972 0.000000 2.745876 3.012589 3.397826 1.515434 0.979695 4.988891 4.237935 5.003209 2.530246 2.979421 3.607949 2.995994 0.000000 3.383629 3.767324 3.857913 2.238046 1.589130 5.878495 4.966123 5.653616 3.242802 3.819961 4.325044 3.674795 0.961857 0.000000 2.642919 1.668542 3.182991 3.897849 3.366147 3.777297 4.044977 4.747231 4.148396 3.505669 3.421882 4.546125 3.831343 4.680428 0.000000 3.398135 2.407870 3.762965 4.701098 4.110679 4.585697 4.944343 5.592191 4.963655 4.268667 4.309749 5.441921 4.551522 5.336476 0.961575 0.000000 4.534493 4.259572 5.334977 4.415655 5.138334 0.973826 2.870703 3.513509 3.839744 3.271025 3.374205 3.441525 5.361151 6.279644 3.978082 4.709496 0.000000 5.210074 5.052833 6.027804 4.705968 5.657788 1.551631 3.204062 3.769709 4.001544 3.579534 3.883684 3.433857 5.790893 6.663318 4.882959 5.640978 0.969970 0.000000 4.244860 3.674772 5.140402 3.115120 4.194837 3.037402 4.162219 5.074416 2.622622 1.629165 4.088527 3.033151 4.116568 5.039742 2.817716 3.416206 2.612944 3.195441 0.000000 5.156720 4.521232 6.030270 3.824225 5.042804 3.767650 5.074629 5.969381 3.251677 2.265156 5.039295 3.739710 4.878333 5.762971 3.438439 3.839812 3.158139 3.645200 0.964280 0.000000 4.293231 3.804487 5.177893 3.557741 4.530094 2.175580 3.615082 4.467324 2.979228 2.117328 3.740916 3.044758 4.580020 5.524243 3.115543 3.784463 1.626091 2.253256 1.003127 1.593533 0.000000 6.471711 6.532567 7.302773 5.294979 6.571936 3.246810 4.198995 4.629850 4.474437 4.424997 5.016526 3.663344 6.527917 7.253391 6.604306 7.431375 2.945128 2.008461 4.620916 4.989421 3.877176 0.000000 7.003888 7.129137 7.773065 6.100014 7.228769 3.711864 4.510215 4.753296 5.336070 5.326130 5.415637 4.457884 7.251788 7.951317 7.295948 8.126453 3.531791 2.596122 5.489999 5.879625 4.684645 0.965707 0.000000 7.183941 7.184884 8.054322 5.638092 7.137405 3.992319 5.072124 5.561488 4.723521 4.652351 5.835557 4.025975 6.984645 7.695042 7.114126 7.902788 3.515884 2.593467 4.843152 5.046493 4.191703 0.965606 1.535232 0.000000 4.373231 4.706556 5.206269 2.955341 4.047003 3.059164 2.773508 3.443366 2.498335 2.967053 3.239677 1.452041 3.955574 4.555269 5.300436 6.245649 3.334942 3.073746 3.974273 4.714062 3.629766 2.865014 3.447543 3.453008 0.000000 3.727848 4.124330 4.500726 3.191186 3.767214 2.505105 1.824228 2.467636 2.934957 3.249714 2.371741 1.998519 3.917128 4.566510 4.874941 5.831696 3.042363 2.946820 4.014881 4.854535 3.566704 3.157215 3.610308 3.921143 0.979736 0.000000 5.131019 5.373900 5.970957 3.721673 4.944577 3.013715 3.182636 3.767952 3.068741 3.363304 3.833376 2.070959 4.850026 5.484179 5.786287 6.706493 3.104266 2.578498 4.136513 4.759330 3.637093 1.923097 2.520727 2.516019 0.973522 1.563427 0.000000 3.171243 2.310002 3.883438 3.528770 3.570799 3.448836 4.074516 4.883143 3.574516 2.785510 3.625610 4.029439 3.827896 4.737740 0.974229 1.568939 3.439548 4.302153 1.881252 2.464822 2.301498 5.993186 6.750652 6.410009 4.890330 4.606804 5.284887 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:2.4036,-.3028,1.4396;2.5224,.5684,.9783;3.0808,-.3547,2.1239;1.001,-1.4198,-1.461;2.5234,-1.4477,.037;-1.1329,1.1684,1.1478;-.2756,-.2742,2.1172;-.4326,-.3672,3.0637;.0891,-1.0597,-1.749;.1261,-.057,-1.8082;.7004,-.3,1.9908;-.6224,-1.331,-1.0275;2.328,-1.8196,-.848;2.8097,-2.6432,-.9701;2.3884,1.9156,.0031;3.0101,2.6289,-.1681;-1.5592,1.6493,.4162;-2.4395,1.2547,.3155;.0994,1.5587,-1.6009;-.1108,2.1299,-2.3488;-.5899,1.7104,-.8881;-3.9057,-.0848,.0151;-4.5619,-.1857,.7164;-4.4155,-.0008,-.8006;-1.5176,-1.6669,.0653;-1.141,-1.3247,.9025;-2.419,-1.3046,.0022;1.689,1.9506,-.6742; 0.9299744 0.5393499 0.5107847 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= 2.10D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661844226316 -688.661844226 1 6.864507160336e+02 -2.853430503664e+03 8.594124547736e+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. PT2031.500S Tue Aug 1 13:09:40 2023 -19.31138 -19.29852 -19.28019 -19.27519 -19.27491 -19.27159 -19.26805 -19.25745 -19.25418 -1.21857 -1.18662 -1.17163 -1.16930 -1.16503 -1.15463 -1.15247 -1.14216 -1.13969 -0.72266 -0.71583 -0.70294 -0.69908 -0.69372 -0.68808 -0.68434 -0.68009 -0.67249 -0.66638 -0.59179 -0.58531 -0.57084 -0.55770 -0.54456 -0.53181 -0.52535 -0.52166 -0.50897 -0.48912 -0.48204 -0.47745 -0.47129 -0.46952 -0.46654 -0.45143 -0.44958 -0.13676 -0.11699 -0.09660 -0.08419 -0.07592 -0.05691 -0.04468 -0.03845 -0.03106 -0.01718 -0.01229 -0.00802 -0.00250 0.00524 0.01077 0.01658 0.02261 0.02875 0.03301 0.04261 0.05158 0.06297 0.06787 0.07286 0.07996 0.08339 0.08819 0.08926 0.09632 0.10317 0.11049 0.12120 0.12424 0.13038 0.13260 0.13836 0.14005 0.14709 0.14813 0.15957 0.16210 0.16734 0.17039 0.17784 0.19088 0.20681 0.21610 0.23464 0.24417 0.25997 0.27577 0.30200 0.32477 0.33541 0.34961 0.36228 0.36669 0.37616 0.39539 0.40202 0.41696 0.42449 0.43285 0.43579 0.44541 0.45410 0.47514 0.47920 0.48415 0.48977 0.50089 0.51115 0.53610 0.54738 0.76569 0.79026 0.80735 0.81142 0.82306 0.83285 0.84153 0.85682 0.87185 0.88329 0.89329 0.89394 0.90226 0.90762 0.90876 0.91291 0.92356 0.92850 0.93111 0.94053 0.95017 0.95565 0.96883 0.97206 0.98957 0.99349 1.00123 1.02265 1.10126 1.10829 1.11190 1.11673 1.12931 1.14140 1.14815 1.16338 1.17454 1.19106 1.20033 1.22088 1.24389 1.25976 1.26511 1.27778 1.30259 1.31246 1.31415 1.33518 1.34540 1.36377 1.38515 1.39130 1.42552 1.43204 1.43292 1.44531 1.46311 1.47521 1.49579 1.50256 1.52094 1.52755 1.54946 1.55695 1.57323 1.58817 1.61060 1.62776 1.65468 1.68078 1.72244 1.75595 1.78574 1.81484 1.88267 1.88688 1.89629 1.90036 1.91538 1.93936 1.99867 2.02372 2.06553 2.08255 2.10982 2.14101 2.15637 2.18646 2.20377 2.21710 2.23083 2.26194 2.26760 2.31071 2.33836 2.34631 2.38861 2.40172 2.43603 2.44122 2.45140 2.50022 2.52351 2.55556 2.58143 2.58849 2.61292 2.64875 2.66312 2.68343 2.69767 2.71010 2.92521 2.93329 2.94920 2.95410 2.96014 2.96679 2.98794 2.99020 3.00266 3.00857 3.01166 3.02141 3.04295 3.05001 3.05623 3.09147 3.14332 3.15028 3.15952 3.16188 3.16794 3.17716 3.18600 3.19650 3.20856 3.22103 3.48316 3.52694 3.54972 3.57218 3.57905 3.58625 3.60461 3.61300 3.62419 3.69253 3.71746 3.72285 3.76111 3.76714 3.77026 3.78387 3.78852 3.79637 3.81007 4.81707 4.82236 4.82979 4.83676 4.86293 4.88780 4.89158 4.92106 4.96897 5.18300 5.21338 5.24326 5.25805 5.27291 5.30607 5.34458 5.35927 5.44728 5.51395 5.52114 5.52581 5.53513 5.54924 5.55758 5.59712 5.61022 5.68214 49.70178 49.72432 49.75525 49.75983 49.77056 49.78312 49.79561 49.80002 49.81869 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 -0.706327 0.424733 0.322772 0.494269 0.365489 0.332014 -0.706089 0.318630 -0.597313 0.422468 0.373169 0.467968 -0.675333 0.334871 -0.692862 0.332096 -0.617532 0.348589 -0.759149 0.329829 0.436123 -0.623866 0.306866 0.302693 -0.619321 0.345348 0.364565 0.375299 1.00000 -1.1804 0.2550 0.9552 1.5397 -2.9674 -47.9617 -37.3396 -1.1582 4.3152 -7.9222 26.4555 -18.5388 -7.9167 -1.1582 4.3152 -7.9222 -99.9287 6.4750 33.4445 54.2191 -8.0830 18.6326 -0.2150 7.8160 -27.9708 5.6068 -501.5075 -604.4440 -407.7394 19.9630 70.2933 -11.1637 -28.2323 26.5569 -66.8722 -249.0376 -249.3474 -176.7463 -6.6160 -26.1531 -12.7754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF20 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6618442 RMSD=1.461e-09 Dipole=-0.5819002,0.1681793,0.0085785 Quadrupole=-2.8040803,13.366571,-10.5624907,-12.2313244,4.9027786,5.3647097 PG=C01 [X(H19O9)] 0 0.235803623 -2.7268960145 -0.6575314462 0 0.5015618688 -2.6953658903 0.2986114367 0 0.0727530168 -3.6519604817 -0.8749491601 0 2.0109708277 0.1596513664 -1.0387650142 0 1.6592629345 -1.9102262269 -1.4316789918 0 -1.794175589 0.163283084 0.8530336448 0 -1.8114655765 -0.874622936 -0.7834477985 0 -2.6433160007 -1.2438337994 -1.1009067313 0 1.6627268284 1.0227230661 -0.6167462697 0 1.5328025723 0.8864590397 0.3706093979 0 -1.1596306247 -1.6124885696 -0.781520535 0 0.7378535619 1.2597667894 -1.0511849786 0 2.3369395647 -1.2182169848 -1.5789167522 0 2.866995488 -1.4388065335 -2.3506355599 0 0.9461678598 -2.2412276483 1.8413742796 0 1.2900386479 -2.7622670148 2.5727409074 0 -1.5377704819 0.8469522675 1.4973865416 0 -1.8700425562 1.6859424441 1.1416725184 0 1.0312847997 0.5748001585 1.8890057081 0 1.4036534296 1.0755188835 2.6241640923 0 0.0421226984 0.7401558687 1.8671213884 0 -2.1816124951 3.2486158387 -0.0809858652 0 -3.0930453458 3.427433797 -0.3453792132 0 -1.8255316041 4.1014864426 0.1986797338 0 -0.5760138226 1.4572076816 -1.6370111701 0 -1.1080753403 0.6447623706 -1.507685184 0 -1.1000190037 2.1895434203 -1.2670821812 0 1.0945247679 -1.2992478051 2.0408388993 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:.2358,-2.7269,-.6575;.5016,-2.6954,.2986;.0728,-3.652,-.8749;2.011,.1597,-1.0388;1.6593,-1.9102,-1.4317;-1.7942,.1633,.853;-1.8115,-.8746,-.7834;-2.6433,-1.2438,-1.1009;1.6627,1.0227,-.6167;1.5328,.8865,.3706;-1.1596,-1.6125,-.7815;.7379,1.2598,-1.0512;2.3369,-1.2182,-1.5789;2.867,-1.4388,-2.3506;.9462,-2.2412,1.8414;1.29,-2.7623,2.5727;-1.5378,.847,1.4974;-1.87,1.6859,1.1417;1.0313,.5748,1.889;1.4037,1.0755,2.6242;.0421,.7402,1.8671;-2.1816,3.2486,-.081;-3.093,3.4274,-.3454;-1.8255,4.1015,.1987;-.576,1.4572,-1.637;-1.1081,.6448,-1.5077;-1.1,2.1895,-1.2671;1.0945,-1.2992,2.0408; 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/ CONF20 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 45 618.9311482488 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) -0.0256596180 0.000000 0.992890 0.000000 0.964158 1.573593 0.000000 3.410090 3.495428 4.279242 0.000000 1.814522 2.224999 2.420868 2.135995 0.000000 3.841322 3.708055 4.585568 4.249477 4.630938 0.000000 2.763708 3.136248 3.357418 3.968114 3.679488 1.937942 0.000000 3.268851 3.735753 3.636917 4.861689 4.366426 2.553214 0.963884 0.000000 4.012159 4.001296 4.944426 1.021894 3.044063 3.853448 3.962035 4.890163 0.000000 3.974370 3.728017 4.927516 1.656270 3.329517 3.438677 3.951884 4.913601 1.005146 0.000000 1.790116 2.258068 2.384731 3.641342 2.908181 2.495552 0.984550 1.561805 3.864866 3.849849 0.000000 4.037387 4.185792 4.959686 1.682628 3.323045 3.352536 3.335616 4.207469 1.048960 1.671168 3.452972 0.000000 2.745876 3.012589 3.397826 1.515434 0.979695 4.988891 4.237935 5.003209 2.530246 2.979421 3.607949 2.995994 0.000000 3.383629 3.767324 3.857913 2.238046 1.589130 5.878495 4.966123 5.653616 3.242802 3.819961 4.325044 3.674795 0.961857 0.000000 2.642919 1.668542 3.182991 3.897849 3.366147 3.777297 4.044977 4.747231 4.148396 3.505669 3.421882 4.546125 3.831343 4.680428 0.000000 3.398135 2.407870 3.762965 4.701098 4.110679 4.585697 4.944343 5.592191 4.963655 4.268667 4.309749 5.441921 4.551522 5.336476 0.961575 0.000000 4.534493 4.259572 5.334977 4.415655 5.138334 0.973826 2.870703 3.513509 3.839744 3.271025 3.374205 3.441525 5.361151 6.279644 3.978082 4.709496 0.000000 5.210074 5.052833 6.027804 4.705968 5.657788 1.551631 3.204062 3.769709 4.001544 3.579534 3.883684 3.433857 5.790893 6.663318 4.882959 5.640978 0.969970 0.000000 4.244860 3.674772 5.140402 3.115120 4.194837 3.037402 4.162219 5.074416 2.622622 1.629165 4.088527 3.033151 4.116568 5.039742 2.817716 3.416206 2.612944 3.195441 0.000000 5.156720 4.521232 6.030270 3.824225 5.042804 3.767650 5.074629 5.969381 3.251677 2.265156 5.039295 3.739710 4.878333 5.762971 3.438439 3.839812 3.158139 3.645200 0.964280 0.000000 4.293231 3.804487 5.177893 3.557741 4.530094 2.175580 3.615082 4.467324 2.979228 2.117328 3.740916 3.044758 4.580020 5.524243 3.115543 3.784463 1.626091 2.253256 1.003127 1.593533 0.000000 6.471711 6.532567 7.302773 5.294979 6.571936 3.246810 4.198995 4.629850 4.474437 4.424997 5.016526 3.663344 6.527917 7.253391 6.604306 7.431375 2.945128 2.008461 4.620916 4.989421 3.877176 0.000000 7.003888 7.129137 7.773065 6.100014 7.228769 3.711864 4.510215 4.753296 5.336070 5.326130 5.415637 4.457884 7.251788 7.951317 7.295948 8.126453 3.531791 2.596122 5.489999 5.879625 4.684645 0.965707 0.000000 7.183941 7.184884 8.054322 5.638092 7.137405 3.992319 5.072124 5.561488 4.723521 4.652351 5.835557 4.025975 6.984645 7.695042 7.114126 7.902788 3.515884 2.593467 4.843152 5.046493 4.191703 0.965606 1.535232 0.000000 4.373231 4.706556 5.206269 2.955341 4.047003 3.059164 2.773508 3.443366 2.498335 2.967053 3.239677 1.452041 3.955574 4.555269 5.300436 6.245649 3.334942 3.073746 3.974273 4.714062 3.629766 2.865014 3.447543 3.453008 0.000000 3.727848 4.124330 4.500726 3.191186 3.767214 2.505105 1.824228 2.467636 2.934957 3.249714 2.371741 1.998519 3.917128 4.566510 4.874941 5.831696 3.042363 2.946820 4.014881 4.854535 3.566704 3.157215 3.610308 3.921143 0.979736 0.000000 5.131019 5.373900 5.970957 3.721673 4.944577 3.013715 3.182636 3.767952 3.068741 3.363304 3.833376 2.070959 4.850026 5.484179 5.786287 6.706493 3.104266 2.578498 4.136513 4.759330 3.637093 1.923097 2.520727 2.516019 0.973522 1.563427 0.000000 3.171243 2.310002 3.883438 3.528770 3.570799 3.448836 4.074516 4.883143 3.574516 2.785510 3.625610 4.029439 3.827896 4.737740 0.974229 1.568939 3.439548 4.302153 1.881252 2.464822 2.301498 5.993186 6.750652 6.410009 4.890330 4.606804 5.284887 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:2.4036,-.3028,1.4396;2.5224,.5684,.9783;3.0808,-.3547,2.1239;1.001,-1.4198,-1.461;2.5234,-1.4477,.037;-1.1329,1.1684,1.1478;-.2756,-.2742,2.1172;-.4326,-.3672,3.0637;.0891,-1.0597,-1.749;.1261,-.057,-1.8082;.7004,-.3,1.9908;-.6224,-1.331,-1.0275;2.328,-1.8196,-.848;2.8097,-2.6432,-.9701;2.3884,1.9156,.0031;3.0101,2.6289,-.1681;-1.5592,1.6493,.4162;-2.4395,1.2547,.3155;.0994,1.5587,-1.6009;-.1108,2.1299,-2.3488;-.5899,1.7104,-.8881;-3.9057,-.0848,.0151;-4.5619,-.1857,.7164;-4.4155,-.0008,-.8006;-1.5176,-1.6669,.0653;-1.141,-1.3247,.9025;-2.419,-1.3046,.0022;1.689,1.9506,-.6742; 0.9299744 0.5393499 0.5107847 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= 1.16D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.669779630676 -688.688301467971 -0.018521837296 -688.688391008314 -0.000089540343 -688.688433362431 -0.000042354116 -688.688443004365 -0.000009641935 -688.688443186521 -0.000000182155 -688.688443235775 -0.000000049255 -688.688443237784 -0.000000002008 -688.688443237834 -0.000000000050 -688.688443238 9 6.863822673856e+02 -2.853474088492e+03 8.594978892378e+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. PT2285.900S Tue Aug 1 13:14:26 2023 -19.31142 -19.29704 -19.27935 -19.27422 -19.27416 -19.27173 -19.26795 -19.25735 -19.25401 -1.21760 -1.18439 -1.17025 -1.16788 -1.16375 -1.15357 -1.15108 -1.14095 -1.13831 -0.72159 -0.71487 -0.70062 -0.69770 -0.69220 -0.68662 -0.68315 -0.67864 -0.67132 -0.66507 -0.59117 -0.58513 -0.57048 -0.55696 -0.54429 -0.53181 -0.52598 -0.52165 -0.50916 -0.48851 -0.48170 -0.47729 -0.47130 -0.47000 -0.46722 -0.45225 -0.45007 -0.13704 -0.11716 -0.09765 -0.08527 -0.07696 -0.05768 -0.04589 -0.03903 -0.03132 -0.01822 -0.01186 -0.00853 -0.00299 0.00340 0.00978 0.01544 0.02177 0.02704 0.03203 0.04126 0.04938 0.06106 0.06584 0.06909 0.07605 0.07983 0.08294 0.08647 0.09316 0.10071 0.10669 0.11625 0.11967 0.12640 0.13005 0.13566 0.13589 0.14169 0.14513 0.15550 0.15828 0.16207 0.16407 0.17293 0.18488 0.19410 0.20950 0.22557 0.23685 0.24965 0.26586 0.29010 0.30682 0.32132 0.33087 0.33252 0.34796 0.35130 0.36368 0.37101 0.37751 0.38744 0.39327 0.40114 0.40588 0.40905 0.41498 0.42108 0.43797 0.44200 0.45052 0.45352 0.46162 0.46635 0.48202 0.49658 0.50196 0.50402 0.52311 0.52510 0.53659 0.55291 0.55661 0.57700 0.59320 0.60590 0.61719 0.63014 0.64248 0.65355 0.66316 0.66593 0.67655 0.68415 0.69175 0.70150 0.71010 0.72058 0.72696 0.73761 0.74624 0.74958 0.76136 0.76254 0.76928 0.78104 0.79015 0.79318 0.81054 0.81479 0.81726 0.81959 0.82652 0.83669 0.84885 0.85067 0.85754 0.86436 0.86968 0.87874 0.88929 0.89182 0.90249 0.90796 0.91929 0.92818 0.93209 0.93997 0.95856 0.96401 0.97446 0.98720 0.99115 0.99652 1.00809 1.01441 1.02272 1.02476 1.03635 1.05004 1.05441 1.05828 1.06736 1.06836 1.08327 1.09140 1.10136 1.11084 1.11798 1.13117 1.15456 1.15987 1.16124 1.17492 1.18099 1.18904 1.20431 1.22431 1.22694 1.24389 1.25482 1.26125 1.27367 1.28197 1.28593 1.30593 1.33298 1.34011 1.35062 1.36035 1.37999 1.38791 1.39641 1.40054 1.40951 1.41614 1.42943 1.43786 1.46929 1.47268 1.49879 1.51004 1.52415 1.54202 1.56583 1.57158 1.57451 1.59171 1.60882 1.63719 1.65614 1.66901 1.68930 1.69528 1.72504 1.74441 1.79587 1.81733 1.83556 1.86340 1.89548 1.92970 1.98680 1.99470 2.04644 2.05330 2.08425 2.09453 2.12000 2.13978 2.18455 2.20162 2.54692 2.58277 2.59441 2.60480 2.61316 2.62669 2.63233 2.64611 2.67573 2.69310 2.70721 2.72188 2.73437 2.74532 2.78302 2.80250 2.84858 2.86644 2.89266 2.94106 2.95386 2.97338 2.99492 3.00337 3.01561 3.06094 3.06748 3.08592 3.09201 3.10884 3.13887 3.15795 3.15983 3.16788 3.17452 3.18184 3.19280 3.20295 3.22390 3.22999 3.24292 3.24896 3.25959 3.27043 3.28300 3.28658 3.29388 3.30206 3.30792 3.31543 3.32928 3.33254 3.34266 3.34794 3.36449 3.37153 3.38929 3.40808 3.41121 3.42557 3.45625 3.46037 3.47662 3.52377 3.54769 3.64318 3.66596 3.68673 3.71137 3.73537 3.73810 3.76436 3.81806 3.83209 3.85362 3.86504 3.87681 3.88257 3.90893 3.92608 3.93254 3.94351 3.97667 3.98140 3.99418 4.00478 4.01182 4.02509 4.05133 4.06469 4.07171 4.11713 4.14257 4.18839 4.20705 4.21421 4.22722 4.24193 4.25336 4.26629 4.29762 4.31599 4.41101 4.47693 4.49399 4.50629 4.51581 4.52292 4.53258 4.55650 4.60065 4.64567 4.66066 4.68065 4.70926 4.72288 4.73616 4.75217 4.76230 4.77286 4.80664 4.89672 4.90444 4.92247 4.94473 4.96880 4.98182 5.00820 5.02047 5.03292 5.04272 5.05631 5.06282 5.07122 5.07913 5.08797 5.09308 5.09673 5.10707 5.11271 5.13114 5.13616 5.14876 5.15318 5.17475 5.17967 5.20405 5.21135 5.22572 5.23581 5.24058 5.26251 5.27892 5.28672 5.30658 5.31782 5.32857 5.33262 5.33911 5.34556 5.35309 5.35537 5.38596 5.39206 5.41569 5.41956 5.42317 5.42647 5.44225 5.44780 5.45499 5.45604 5.46500 5.47224 5.49212 5.50181 5.52897 5.55962 5.57363 5.59214 5.60365 5.60767 5.62191 5.65785 5.66293 5.67838 5.68930 5.69563 5.70732 5.73701 5.76411 5.76857 6.55439 6.62891 6.76737 6.79178 6.79887 6.83027 6.84128 6.84571 6.86236 6.86907 6.88317 6.88979 6.90018 6.90737 6.92937 6.95591 6.97362 6.97807 7.00343 14.20514 14.21075 14.21425 14.22857 14.23176 14.23928 14.24675 14.25596 14.25900 14.26525 14.26969 14.27370 14.27776 14.28395 14.29332 14.30139 14.30910 14.31495 14.32121 14.33031 14.34289 14.34996 14.35276 14.36513 14.36974 14.38912 14.41258 14.50172 14.53234 14.53890 14.54267 14.55016 14.56611 14.57223 14.58123 14.69835 14.75207 14.86973 14.89739 14.91015 14.91664 14.91931 14.92804 14.95701 14.96441 49.81295 49.85180 49.86549 49.87769 49.89607 49.90976 49.92839 49.93465 49.95079 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 -0.712870 0.458029 0.276427 0.530122 0.369731 0.320189 -0.669468 0.272388 -0.734792 0.483267 0.409430 0.586435 -0.611126 0.258983 -0.608646 0.256403 -0.629471 0.330285 -0.787863 0.289041 0.505402 -0.526914 0.265433 0.262902 -0.652636 0.352011 0.345277 0.362031 1.00000 -1.1452 0.1872 0.8327 1.4282 -3.6751 -47.4019 -37.0794 -1.1588 4.1621 -7.4841 25.7104 -18.0164 -7.6940 -1.1588 4.1621 -7.4841 -97.4783 6.0582 31.8490 52.5136 -8.0287 18.1441 -0.0373 7.1412 -27.6270 5.7085 -520.8282 -600.5536 -406.0739 19.4531 68.3832 -11.0390 -25.9187 25.7259 -64.9753 -249.3473 -248.7776 -175.7858 -5.5468 -25.5439 -13.0518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF20 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6884432 RMSD=6.717e-09 Dipole=-0.5300485,0.1864296,-0.0057676 Quadrupole=-2.6477247,12.9871057,-10.339381,-11.862912,4.6369201,5.1500519 PG=C01 [X(H19O9)] 0 0.235803623 -2.7268960145 -0.6575314462 0 0.5015618688 -2.6953658903 0.2986114367 0 0.0727530168 -3.6519604817 -0.8749491601 0 2.0109708277 0.1596513664 -1.0387650142 0 1.6592629345 -1.9102262269 -1.4316789918 0 -1.794175589 0.163283084 0.8530336448 0 -1.8114655765 -0.874622936 -0.7834477985 0 -2.6433160007 -1.2438337994 -1.1009067313 0 1.6627268284 1.0227230661 -0.6167462697 0 1.5328025723 0.8864590397 0.3706093979 0 -1.1596306247 -1.6124885696 -0.781520535 0 0.7378535619 1.2597667894 -1.0511849786 0 2.3369395647 -1.2182169848 -1.5789167522 0 2.866995488 -1.4388065335 -2.3506355599 0 0.9461678598 -2.2412276483 1.8413742796 0 1.2900386479 -2.7622670148 2.5727409074 0 -1.5377704819 0.8469522675 1.4973865416 0 -1.8700425562 1.6859424441 1.1416725184 0 1.0312847997 0.5748001585 1.8890057081 0 1.4036534296 1.0755188835 2.6241640923 0 0.0421226984 0.7401558687 1.8671213884 0 -2.1816124951 3.2486158387 -0.0809858652 0 -3.0930453458 3.427433797 -0.3453792132 0 -1.8255316041 4.1014864426 0.1986797338 0 -0.5760138226 1.4572076816 -1.6370111701 0 -1.1080753403 0.6447623706 -1.507685184 0 -1.1000190037 2.1895434203 -1.2670821812 0 1.0945247679 -1.2992478051 2.0408388993