Gaussian 16 GINC-CIBELES2-195 LAMSABHI Optimization basicity/ CONF169 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:-2.4405,.0107,.9293;-2.7318,.427,.0722;-3.2264,-.3402,1.3553;.7027,1.3456,1.3387;.0834,-2.1443,.0628;1.2992,-3.6032,1.971;-3.0033,.9413,-1.4433;-3.1541,1.8684,-1.6378;1.5418,1.3736,.737;2.0568,.5007,.7942;-2.2693,.6489,-2.0109;1.2964,1.6029,-.2355;-.3104,-1.3386,-.2871;-1.085,-1.1149,.2545;-.4745,1.2693,2.2101;-1.2757,.8608,1.806;1.5368,-3.2537,1.1076;1.9525,-3.9801,.6344;2.8943,-.7755,.8876;3.6543,-.7567,1.4737;2.4474,-1.6297,1.013;-.6097,-.0575,-2.5419;-.548,-.5418,-3.3689;-.4573,-.6967,-1.8006;.879,1.967,-1.6083;1.5447,2.3342,-2.1943;.3985,1.2593,-2.0929;-.7416,2.0795,2.6504; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228746/Gau-32708.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228746/" 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/ CONF169 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 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 9 15 13 17 8 11 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9964 0.9604 1.6876 1.6232 1.0329 1.4666 0.9626 0.9614 0.9592 0.9729 1.0152 1.0289 1.5293 1.4804 0.9712 1.6506 0.9859 0.96 0.9615 1.8643 0.9599 0.9722 0.9603 0.9906 1.7182 0.9599 0.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 13 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 3 16 16 8 11 11 10 12 12 14 24 24 16 28 28 18 21 21 20 21 21 24 27 27 22 26 27 27 107.1522 115.9938 121.2287 121.4575 108.8574 106.9103 110.8559 111.2761 111.4645 108.4507 134.0379 110.5323 115.4807 116.868 108.1599 105.9132 118.8787 114.9573 117.0371 119.3035 107.5954 108.0072 125.0152 102.042 161.9578 117.6853 114.7039 108.2681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 9 9 9 1 17 22 1 9 9 9 1 17 22 2 4 10 12 16 21 27 2 4 10 12 16 21 27 7 15 19 25 15 19 25 7 15 19 25 15 19 25 9 5 5 1 6 1 6 9 5 5 1 6 1 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.7357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9979 182.708 178.0014 172.2658 178.1943 170.0061 170.9712 178.6657 179.5471 177.7511 172.5605 184.5153 191.1472 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 3 3 16 16 2 2 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 6 6 18 18 23 27 23 23 24 24 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 17 17 17 17 22 22 22 22 22 22 7 7 7 7 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 14 24 24 19 19 19 19 24 24 25 25 25 25 8 11 8 11 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 24 22 22 10 20 10 20 13 13 12 26 12 26 98.4528 -138.3053 -45.3185 77.9235 -58.754 74.5653 164.9527 -61.728 -85.4212 145.0659 39.0149 -90.4981 -98.4998 34.1851 135.8482 -91.4668 158.3042 -71.541 -77.5049 52.65 -155.1579 -163.9677 49.6994 -88.8009 49.7562 143.0845 -78.3583 -176.0364 50.6284 -129.7318 5.3256 -7.7937 127.2638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 607.1049583049 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.86D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 34 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00175 0.00217 0.00242 0.00333 0.00373 0.00455 0.00549 0.00625 0.00713 0.00799 0.01023 0.01211 0.01527 0.01574 0.01648 0.01882 0.02003 0.02181 0.02609 0.02776 0.02922 0.02955 0.03221 0.03855 0.04441 0.04860 0.05434 0.06283 0.06522 0.07165 0.07493 0.08068 0.08418 0.09173 0.09884 0.10024 0.10671 0.11227 0.11593 0.12792 0.13171 0.14013 0.14114 0.14803 0.15061 0.15500 0.15890 0.15952 0.16209 0.17001 0.18543 0.24342 0.31859 0.41246 0.42061 0.43631 0.44046 0.48874 0.49522 0.50831 0.52113 0.52776 0.53161 0.54311 0.55032 0.55148 0.55244 0.55406 0.55521 0.55552 0.55672 0.55901 0.57103 0.88735 1.66157 2.76633 3.59018 -1.33938697e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 1.87416 1.82016 3.27803 3.16587 1.93795 2.83995 1.82958 1.82449 1.81693 1.84306 1.90676 1.93078 2.95992 2.86087 1.84260 3.22398 1.86069 1.81839 1.82472 3.52964 1.81868 1.84036 1.82008 1.87032 3.32809 1.81769 1.85653 1.87247 1.97981 2.14115 2.28463 1.99502 1.88839 1.93592 1.93948 1.94125 1.89212 2.28474 1.94753 2.07355 2.12195 1.89684 1.84549 2.06372 2.04123 2.14211 2.15469 1.89009 1.88203 2.18638 1.77337 2.80773 2.17034 2.05618 1.90597 2.96962 3.12399 3.19320 3.09436 2.96977 3.01374 2.90348 2.97134 3.11052 3.11891 3.10508 2.99445 3.22876 3.37374 1.31307 -2.43906 -1.20439 1.32667 -1.09789 1.44222 2.81921 -0.92386 -1.42331 2.39912 0.74319 -1.71757 -1.93641 0.70413 2.15849 -1.48417 2.51949 -1.22243 -1.60499 0.93628 -2.63392 -2.82275 0.97529 -1.71614 1.00894 2.27933 -1.27878 -3.06649 0.89087 -2.27194 0.36993 -0.16868 2.47320 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00004 -0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00003 0.00002 -0.00003 -0.00010 -0.00003 0.00003 -0.00000 0.00002 0.00005 0.00010 0.00008 0.00003 0.00007 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00018 0.00022 0.00000 -0.00016 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00009 0.00003 -0.00002 0.00026 -0.00003 -0.00002 -0.00001 0.00007 -0.00002 -0.00002 -0.00001 -0.00005 0.00034 -0.00002 -0.00005 -0.00003 0.00027 -0.00015 -0.00018 -0.00002 0.00009 0.00012 0.00001 0.00013 0.00000 -0.00035 0.00009 0.00015 0.00033 0.00001 -0.00001 0.00023 0.00004 0.00040 0.00009 0.00006 -0.00003 0.00018 -0.00008 -0.00001 -0.00006 -0.00007 0.00003 0.00007 -0.00001 -0.00005 -0.00020 -0.00028 -0.00007 0.00007 0.00008 0.00031 0.00022 0.00014 0.00007 -0.00015 -0.00008 -0.00040 -0.00054 -0.00041 -0.00055 0.00000 0.00097 -0.00022 0.00075 -0.00006 -0.00071 0.00017 -0.00049 -0.00110 0.00020 -0.00130 0.00000 -0.00021 -0.00043 -0.00005 -0.00027 0.00049 -0.00021 0.00023 -0.00014 0.00113 -0.00044 0.00083 -0.00030 -0.00044 0.00051 0.00033 0.00048 0.00030 0.00003 0.00002 -0.00009 0.00001 -0.00005 0.00018 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00005 0.00005 0.00024 0.00003 0.00010 0.00002 0.00001 0.00002 -0.00017 0.00001 0.00002 0.00001 0.00002 0.00005 0.00002 0.00002 0.00002 0.00012 -0.00007 -0.00030 -0.00002 0.00002 0.00006 -0.00002 0.00006 -0.00001 -0.00023 0.00012 -0.00001 0.00027 0.00004 -0.00002 0.00014 0.00006 0.00018 -0.00016 0.00003 0.00003 0.00017 -0.00008 -0.00019 -0.00003 -0.00011 -0.00000 0.00012 0.00001 0.00023 -0.00003 0.00033 0.00008 0.00011 -0.00006 0.00003 -0.00001 -0.00015 -0.00016 0.00009 -0.00019 0.00052 -0.00006 0.00046 -0.00012 -0.00011 0.00020 -0.00008 0.00023 0.00038 -0.00010 0.00049 0.00000 0.00027 0.00043 0.00010 0.00026 0.00007 -0.00015 0.00019 -0.00002 0.00025 0.00012 0.00032 -0.00032 -0.00011 -0.00051 -0.00030 -0.00008 -0.00025 0.00004 -0.00028 0.00010 -0.00023 0.00001 0.00001 0.00009 0.00023 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00006 -0.00004 0.00027 0.00001 0.00037 -0.00001 -0.00000 0.00001 -0.00010 -0.00000 0.00000 0.00001 -0.00003 0.00039 0.00000 -0.00003 -0.00002 0.00039 -0.00022 -0.00047 -0.00005 0.00011 0.00017 -0.00001 0.00020 -0.00001 -0.00058 0.00021 0.00013 0.00060 0.00005 -0.00003 0.00037 0.00011 0.00059 -0.00007 0.00009 -0.00000 0.00034 -0.00016 -0.00020 -0.00010 -0.00019 0.00003 0.00019 -0.00001 0.00018 -0.00023 0.00005 0.00001 0.00018 0.00002 0.00034 0.00021 -0.00001 -0.00009 -0.00006 -0.00027 0.00012 -0.00061 0.00005 -0.00067 -0.00011 0.00117 -0.00029 0.00098 0.00033 -0.00081 0.00065 -0.00048 -0.00084 0.00062 -0.00120 0.00026 -0.00014 -0.00057 0.00014 -0.00029 0.00075 -0.00010 0.00055 -0.00047 0.00102 -0.00095 0.00053 -0.00038 -0.00069 0.00056 0.00004 0.00058 0.00007 1.87417 1.82017 3.27812 3.16610 1.93791 2.83997 1.82959 1.82450 1.81693 1.84306 1.90675 1.93072 2.95988 2.86114 1.84261 3.22435 1.86068 1.81838 1.82473 3.52954 1.81868 1.84036 1.82008 1.87029 3.32848 1.81770 1.85650 1.87245 1.98020 2.14093 2.28416 1.99497 1.88850 1.93609 1.93947 1.94144 1.89211 2.28416 1.94774 2.07368 2.12255 1.89689 1.84546 2.06409 2.04133 2.14270 2.15462 1.89018 1.88202 2.18673 1.77320 2.80753 2.17024 2.05600 1.90599 2.96982 3.12399 3.19338 3.09413 2.96982 3.01375 2.90366 2.97136 3.11086 3.11911 3.10506 2.99436 3.22871 3.37347 1.31318 -2.43967 -1.20434 1.32600 -1.09800 1.44339 2.81892 -0.92288 -1.42298 2.39831 0.74384 -1.71805 -1.93724 0.70475 2.15729 -1.48390 2.51935 -1.22300 -1.60485 0.93598 -2.63317 -2.82285 0.97585 -1.71661 1.00995 2.27838 -1.27825 -3.06687 0.89018 -2.27139 0.36998 -0.16809 2.47327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000026 0.001432 0.000556 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.588020e-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 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 9 15 13 17 8 11 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9918 0.9632 1.7347 1.6753 1.0255 1.5028 0.9682 0.9655 0.9615 0.9753 1.009 1.0217 1.5663 1.5139 0.9751 1.7061 0.9846 0.9622 0.9656 1.8678 0.9624 0.9739 0.9631 0.9897 1.7611 0.9619 0.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 13 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 3 16 16 8 11 11 10 12 12 14 24 24 16 28 28 18 21 21 20 21 21 24 27 27 22 26 27 27 107.2846 113.4349 122.679 130.8996 114.3061 108.1965 110.92 111.1238 111.2252 108.4104 130.9057 111.5855 118.8056 121.579 108.6809 105.7387 118.2424 116.9537 122.7341 123.4545 108.2941 107.8321 125.2706 101.6064 160.8708 124.3514 117.8107 109.2038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 9 9 9 1 17 22 1 9 9 9 1 17 2 4 10 12 16 21 27 2 4 10 12 16 21 7 15 19 25 15 19 25 7 15 19 25 15 19 9 5 5 1 6 1 6 9 5 5 1 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1469 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9917 182.957 177.2939 170.1553 172.6744 166.357 170.2452 178.2196 178.7001 177.9079 171.5692 184.9946 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 3 3 16 16 2 2 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 6 6 18 18 23 27 23 23 24 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 17 17 17 17 22 22 22 22 22 7 7 7 7 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 14 24 24 19 19 19 19 24 24 25 25 25 8 11 8 11 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 24 22 22 10 20 10 20 13 13 12 26 12 75.2332 -139.7478 -69.0064 76.0125 -62.9046 82.633 161.529 -52.9335 -81.5496 137.4592 42.5816 -98.4096 -110.9479 40.3436 123.6721 -85.0364 144.3562 -70.04 -91.9592 53.6447 -150.9125 -161.7315 55.8802 -98.3278 57.8077 130.5959 -73.2686 -175.6968 51.0431 -130.1727 21.1955 -9.6645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241526005 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:-2.4405,.0107,.9293;-2.7318,.427,.0722;-3.2264,-.3402,1.3553;.7027,1.3456,1.3387;.0834,-2.1443,.0628;1.2992,-3.6032,1.971;-3.0033,.9413,-1.4433;-3.1541,1.8684,-1.6378;1.5418,1.3736,.737;2.0568,.5007,.7942;-2.2693,.6489,-2.0109;1.2964,1.6029,-.2355;-.3104,-1.3386,-.2871;-1.085,-1.1149,.2545;-.4745,1.2693,2.2101;-1.2757,.8608,1.806;1.5367,-3.2537,1.1075;1.9525,-3.9801,.6344;2.8943,-.7755,.8876;3.6543,-.7567,1.4737;2.4474,-1.6297,1.013;-.6097,-.0576,-2.5419;-.548,-.5418,-3.3689;-.4573,-.6967,-1.8006;.879,1.967,-1.6083;1.5447,2.3342,-2.1943;.3985,1.2593,-2.0929;-.7416,2.0795,2.6504; 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0.7814974 0.5179975 0.4984721 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= 1.62D-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 1.27104152e+00 -5.84572181e-01 -3.67942338e-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 0.002751579 -0.001000911 -0.000250650 -0.001266632 0.000023247 -0.000105655 -0.002534870 -0.001175858 0.001507039 0.001801577 0.000093941 -0.001189192 0.002537528 -0.003297705 0.002090533 -0.001064926 -0.001581997 0.003327482 -0.000053866 -0.001313074 0.001728530 -0.001555425 0.003321072 -0.001372506 0.000451684 -0.000109067 0.000129321 -0.001110183 0.001700201 -0.000169845 0.002348978 -0.000511284 -0.002767244 0.000491340 -0.000285153 0.001974563 0.001142142 0.001703519 -0.000945673 -0.003053399 0.000572215 0.002710373 0.000825442 -0.000472226 0.000012098 -0.001678688 -0.000473872 -0.000004949 -0.001238975 0.005546535 -0.002489486 0.001528362 -0.003275258 -0.001838977 -0.000888938 0.001120511 -0.001017069 0.003299989 -0.000375998 0.001428469 -0.001038668 -0.003216492 0.000252397 -0.001615205 0.002026538 0.001283484 0.000013843 -0.001315977 -0.002734403 0.000696376 -0.001379785 -0.000767233 -0.000382326 0.000430328 0.001083729 0.001471175 0.002010617 -0.002240844 -0.000873253 -0.000873901 -0.002038515 -0.001004663 0.002109833 0.002404224 0.005546535 0.001767150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661617301151 -688.661618646157 -0.000001345006 -688.661618645983 0.000000000174 -688.661618664641 -0.000000018658 -688.661618665137 -0.000000000496 -688.661618665173 -0.000000000036 -688.661618665164 0.000000000009 -688.661618665 7 6.864532272214e+02 -2.824589849059e+03 8.453916577202e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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) PT13758.500S Tue Aug 1 12:21:23 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 -0.780515 0.453346 0.317197 0.455730 0.405628 0.302255 -0.634332 0.293007 -0.601225 0.473752 0.362674 0.491117 -0.722152 0.350473 -0.696486 0.448945 -0.616846 0.302362 -0.687963 0.308807 0.425424 -0.713101 0.324424 0.394614 -0.689095 0.310720 0.413130 0.308109 1.00000 -19.30073 -19.30033 -19.27022 -19.26261 -19.26218 -19.26176 -19.25991 -19.24680 -19.24535 -1.20691 -1.18880 -1.15985 -1.15726 -1.15638 -1.14458 -1.14321 -1.13428 -1.12663 -0.71443 -0.71214 -0.70560 -0.69164 -0.68787 -0.68346 -0.67679 -0.67100 -0.66223 -0.65732 -0.58370 -0.56848 -0.55791 -0.54851 -0.53151 -0.52339 -0.51749 -0.50987 -0.49722 -0.48912 -0.46677 -0.46525 -0.46209 -0.45797 -0.45660 -0.44476 -0.44074 -0.13318 -0.10937 -0.08669 -0.08223 -0.06632 -0.05740 -0.05301 -0.03895 -0.03141 -0.01287 -0.00618 -0.00084 0.00302 0.01186 0.01687 0.02296 0.03213 0.03623 0.03860 0.04461 0.05252 0.05916 0.06107 0.07078 0.07897 0.08319 0.08672 0.09912 0.10311 0.10660 0.11081 0.11942 0.12179 0.13112 0.13340 0.13753 0.14749 0.15040 0.15625 0.16670 0.17721 0.17845 0.18298 0.19160 0.19422 0.20502 0.21530 0.22615 0.24160 0.25726 0.27691 0.28811 0.31250 0.33037 0.34637 0.36712 0.36892 0.38593 0.38858 0.39781 0.40716 0.41775 0.43215 0.43727 0.44928 0.45533 0.46750 0.48407 0.48631 0.49067 0.49981 0.52167 0.52947 0.56075 0.77844 0.79580 0.80722 0.82179 0.82848 0.83741 0.84546 0.85454 0.86370 0.87390 0.87711 0.89445 0.90263 0.90502 0.91065 0.92389 0.93262 0.93861 0.94217 0.95068 0.95714 0.96733 0.97071 0.99068 0.99921 1.02099 1.04959 1.09489 1.10481 1.11247 1.11987 1.12930 1.14483 1.14998 1.16714 1.16992 1.18482 1.19621 1.20863 1.22560 1.25258 1.25750 1.26561 1.28412 1.30036 1.30560 1.32506 1.33805 1.35005 1.36186 1.37733 1.38397 1.39111 1.40466 1.42458 1.45308 1.46363 1.47273 1.48522 1.50796 1.51007 1.56027 1.57077 1.57611 1.59389 1.62251 1.63633 1.64633 1.68321 1.70758 1.77475 1.81320 1.81704 1.82291 1.89118 1.89727 1.90330 1.91111 1.91491 1.91692 1.93432 1.98780 2.02909 2.08578 2.11586 2.12470 2.14077 2.16542 2.19455 2.21311 2.22075 2.25047 2.25282 2.32910 2.33788 2.34301 2.34901 2.36566 2.39895 2.40443 2.41529 2.50458 2.52815 2.54945 2.57344 2.59282 2.60951 2.62679 2.64253 2.65973 2.69057 2.69618 2.93580 2.95491 2.96262 2.97153 2.98769 2.99133 3.00514 3.01205 3.01518 3.02037 3.02326 3.03580 3.04039 3.05398 3.05933 3.06331 3.14068 3.14368 3.15700 3.17164 3.17900 3.18339 3.18936 3.19242 3.21367 3.22961 3.51978 3.57141 3.57579 3.58710 3.59221 3.59516 3.61077 3.61248 3.62849 3.71082 3.71837 3.73463 3.76088 3.76537 3.77539 3.78114 3.78858 3.80413 3.84423 4.81441 4.82568 4.83503 4.84060 4.85497 4.88987 4.89917 4.92754 4.95660 5.19365 5.20465 5.23483 5.24197 5.28214 5.30999 5.31684 5.37331 5.44715 5.51450 5.53061 5.53825 5.53960 5.54880 5.56599 5.60805 5.67513 5.70405 49.70494 49.72904 49.75606 49.76927 49.77223 49.78800 49.79132 49.79393 49.82641 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 -0.755899 0.438506 0.317688 0.457244 0.427198 0.304853 -0.677576 0.315206 -0.561974 0.476776 0.368601 0.491549 -0.754227 0.357332 -0.709554 0.441709 -0.623385 0.303168 -0.712097 0.319485 0.424570 -0.679256 0.319245 0.371670 -0.705207 0.322866 0.404774 0.316735 1.00000 1.10054398e+00 -6.82717625e-01 -5.42304513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7973 -1.7353 -1.3784 3.5688 -11.6733 -32.6810 -33.7626 -10.3231 -6.0471 -2.7483 14.3657 -6.6420 -7.7237 -10.3231 -6.0471 -2.7483 71.8369 -5.8522 -3.8961 21.9151 -33.8516 -18.9201 -15.6546 -3.1073 -9.4860 33.8660 -699.8168 -495.5951 -398.8984 -125.9199 -64.0229 -87.1907 -85.8177 -39.6784 17.5967 -221.7718 -289.1477 -209.5485 36.0001 -45.2091 -35.0796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6616187 1.223E-9 1.414E-5 -1.2385718,4.2773036,-3.0387318,-10.4606,1.1427151,-6.6142156 C01 [X(H19O9)] 0.5301543 -1.2863186 0.1889857 0.000009038 0.000006548 0.000015886 -0.000008678 0.000011739 -0.000012071 -0.000000085 0.000002714 -0.000000762 0.000023708 0.000000458 -0.000032486 -0.000009519 0.000012000 -0.000015844 -0.000001339 -0.000005799 -0.000006543 0.000013164 -0.000004664 -0.000032298 -0.000005326 0.000001029 0.000026075 -0.000018419 -0.000006890 0.000004765 0.000001121 -0.000007624 -0.000025233 -0.000008493 -0.000006418 0.000014685 -0.000003237 -0.000008035 0.000038919 -0.000017078 0.000034968 0.000011778 0.000010869 -0.000007341 -0.000000449 0.000009358 0.000017950 0.000012581 -0.000017045 -0.000004674 -0.000010055 0.000024796 -0.000006793 0.000007867 -0.000004839 -0.000000264 0.000003094 0.000025142 0.000009575 0.000023753 -0.000001510 -0.000006079 -0.000007037 -0.000018983 -0.000000767 -0.000001794 0.000025841 0.000013266 -0.000004689 -0.000008241 -0.000000472 0.000004752 0.000005289 -0.000033997 -0.000010380 0.000000052 -0.000003399 -0.000026458 -0.000001087 0.000000591 0.000005472 -0.000009730 0.000004237 0.000008913 -0.000014771 -0.000011861 0.000007561 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:-2.4933,-.0073,1.0063;-2.7962,.3943,.1516;-3.2711,-.3704,1.4434;.7319,1.4067,1.325;.1453,-2.0426,.1953;1.2738,-3.7251,1.7779;-2.9654,.9221,-1.4294;-3.3877,1.7075,-1.7891;1.5858,1.3926,.7572;2.0673,.511,.8526;-2.2243,.6795,-2.0151;1.38,1.5976,-.2224;-.2777,-1.247,-.159;-1.0768,-1.0623,.3683;-.4998,1.3865,2.1858;-1.3134,.9529,1.8398;1.4902,-3.2786,.9497;1.8141,-3.9687,.357;2.8902,-.8147,.9889;3.7429,-.8546,1.4333;2.4821,-1.698,1.0307;-.595,-.084,-2.5312;-.5643,-.6146,-3.3344;-.4408,-.6882,-1.7626;.9927,1.9272,-1.6483;1.5397,2.4338,-2.256;.4877,1.2528,-2.1536;-.7576,2.148,2.7146; Gaussian 16 GINC-CIBELES2-195 LAMSABHI Optimization basicity/ CONF169 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:-2.4933,-.0073,1.0063;-2.7962,.3943,.1516;-3.2711,-.3704,1.4434;.7319,1.4067,1.325;.1453,-2.0426,.1953;1.2738,-3.7251,1.7779;-2.9654,.9221,-1.4294;-3.3877,1.7075,-1.7891;1.5858,1.3926,.7572;2.0673,.511,.8526;-2.2243,.6795,-2.0151;1.38,1.5976,-.2224;-.2777,-1.247,-.159;-1.0768,-1.0623,.3683;-.4998,1.3865,2.1858;-1.3134,.9529,1.8398;1.4902,-3.2786,.9497;1.8141,-3.9687,.357;2.8902,-.8147,.9889;3.7429,-.8546,1.4333;2.4821,-1.698,1.0307;-.595,-.084,-2.5312;-.5643,-.6146,-3.3344;-.4409,-.6882,-1.7626;.9927,1.9272,-1.6483;1.5397,2.4338,-2.256;.4877,1.2528,-2.1536;-.7576,2.148,2.7146; Optimization basicity/ CONF169 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/CONF169/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 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 16 7 9 15 13 17 8 11 10 12 19 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9918 0.9632 1.7347 1.6753 1.0255 1.5028 0.9682 0.9655 0.9615 0.9753 1.009 1.0217 1.5663 1.5139 0.9751 1.7061 0.9846 0.9622 0.9656 1.8678 0.9624 0.9739 0.9631 0.9897 1.7611 0.9619 0.9824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 13 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 3 16 16 8 11 11 10 12 12 14 24 24 16 28 28 18 21 21 20 21 21 24 27 27 22 26 27 27 107.2846 113.4349 122.679 130.8996 114.3061 108.1965 110.92 111.1238 111.2252 108.4104 130.9057 111.5855 118.8056 121.579 108.6809 105.7387 118.2424 116.9537 122.7341 123.4545 108.2941 107.8321 125.2706 101.6064 160.8708 124.3514 117.8107 109.2038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 9 9 9 1 17 22 1 9 9 9 1 17 22 2 4 10 12 16 21 27 2 4 10 12 16 21 27 7 15 19 25 15 19 25 7 15 19 25 15 19 25 9 5 5 1 6 1 6 9 5 5 1 6 1 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.1469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9917 182.957 177.2939 170.1553 172.6744 166.357 170.2452 178.2196 178.7001 177.9079 171.5692 184.9946 193.3008 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 3 3 16 16 2 2 3 3 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 6 6 18 18 23 27 23 23 24 24 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 17 17 17 17 22 22 22 22 22 22 7 7 7 7 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 14 24 24 19 19 19 19 24 24 25 25 25 25 8 11 8 11 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 24 22 22 10 20 10 20 13 13 12 26 12 26 75.2332 -139.7478 -69.0064 76.0125 -62.9046 82.633 161.529 -52.9335 -81.5496 137.4592 42.5816 -98.4096 -110.9479 40.3436 123.6721 -85.0364 144.3562 -70.04 -91.9592 53.6447 -150.9125 -161.7315 55.8802 -98.3278 57.8077 130.5959 -73.2686 -175.6968 51.0431 -130.1727 21.1955 -9.6645 141.7037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00071 0.00082 0.00088 0.00117 0.00138 0.00255 0.00278 0.00296 0.00325 0.00392 0.00472 0.00648 0.00813 0.00952 0.00981 0.01141 0.01152 0.01219 0.01327 0.01413 0.01523 0.01678 0.01865 0.01891 0.01911 0.02029 0.02061 0.02132 0.02276 0.02316 0.02411 0.02462 0.02639 0.02724 0.02894 0.03246 0.03407 0.03746 0.04353 0.04399 0.05974 0.06335 0.06760 0.07708 0.08211 0.08415 0.08793 0.09159 0.09598 0.10528 0.12430 0.20023 0.27159 0.35705 0.38217 0.38970 0.40860 0.44569 0.45053 0.46480 0.46873 0.47122 0.50113 0.50394 0.52350 0.52664 0.53208 0.53705 0.53920 0.53964 0.54028 0.54137 0.54365 0.67133 1.02715 1.92008 3.81813 Angle between quadratic step and forces= 82.14 degrees. 1 2 3 0.00228540 0.00000827 0.00000000 0.00000722 0.00000245 0.00000245 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 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 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 1.87416 1.82016 3.27803 3.16587 1.93795 2.83995 1.82958 1.82449 1.81693 1.84306 1.90676 1.93078 2.95992 2.86087 1.84260 3.22398 1.86069 1.81839 1.82472 3.52964 1.81868 1.84036 1.82008 1.87032 3.32809 1.81769 1.85653 1.87247 1.97981 2.14115 2.28463 1.99502 1.88839 1.93592 1.93948 1.94125 1.89212 2.28474 1.94753 2.07355 2.12195 1.89684 1.84549 2.06372 2.04123 2.14211 2.15469 1.89009 1.88203 2.18638 1.77337 2.80773 2.17034 2.05618 1.90597 2.96962 3.12399 3.19320 3.09436 2.96977 3.01374 2.90348 2.97134 3.11052 3.11891 3.10508 2.99445 3.22876 3.37374 1.31307 -2.43906 -1.20439 1.32667 -1.09789 1.44222 2.81921 -0.92386 -1.42331 2.39912 0.74319 -1.71757 -1.93641 0.70413 2.15849 -1.48417 2.51949 -1.22243 -1.60499 0.93628 -2.63392 -2.82275 0.97529 -1.71614 1.00894 2.27933 -1.27878 -3.06649 0.89087 -2.27194 0.36993 -0.16868 2.47320 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00004 -0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00003 0.00002 -0.00003 -0.00010 -0.00003 0.00003 -0.00000 0.00002 0.00005 0.00010 0.00008 0.00003 0.00007 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 -0.00064 -0.00062 -0.00022 0.00065 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00023 -0.00031 0.00083 -0.00000 0.00063 0.00004 -0.00002 -0.00001 -0.00067 -0.00003 0.00002 -0.00001 -0.00003 -0.00008 -0.00001 -0.00004 -0.00002 0.00078 -0.00017 -0.00336 -0.00058 -0.00006 0.00011 -0.00016 0.00017 -0.00010 -0.00224 0.00036 -0.00022 0.00150 0.00006 -0.00005 0.00068 -0.00006 0.00122 0.00000 0.00017 0.00021 0.00120 -0.00036 -0.00187 -0.00011 0.00045 -0.00001 0.00104 -0.00029 0.00025 0.00043 -0.00055 0.00044 0.00014 0.00000 0.00022 0.00109 -0.00023 -0.00009 0.00051 0.00006 0.00883 0.00013 0.00833 -0.00037 0.00100 0.00369 0.00002 0.00270 -0.00136 -0.00348 -0.00131 -0.00343 0.00049 0.00355 0.00028 0.00334 -0.00153 -0.00086 -0.00119 -0.00052 0.00358 -0.00002 0.00347 -0.00364 0.00001 -0.00418 -0.00053 -0.00162 -0.00296 -0.00050 0.00009 0.00021 0.00080 0.00014 0.00000 -0.00064 -0.00062 -0.00022 0.00065 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00023 -0.00031 0.00083 -0.00000 0.00063 0.00004 -0.00002 -0.00001 -0.00067 -0.00003 0.00002 -0.00001 -0.00003 -0.00008 -0.00001 -0.00004 -0.00003 0.00078 -0.00017 -0.00338 -0.00059 -0.00008 0.00011 -0.00016 0.00017 -0.00010 -0.00224 0.00036 -0.00022 0.00150 0.00006 -0.00005 0.00068 -0.00006 0.00122 -0.00000 0.00017 0.00021 0.00120 -0.00036 -0.00187 -0.00011 0.00045 -0.00001 0.00104 -0.00029 0.00025 0.00043 -0.00055 0.00044 0.00014 0.00000 0.00022 0.00109 -0.00023 -0.00009 0.00051 0.00006 0.00883 0.00013 0.00833 -0.00037 0.00100 0.00369 0.00002 0.00270 -0.00136 -0.00348 -0.00131 -0.00343 0.00048 0.00355 0.00028 0.00334 -0.00153 -0.00086 -0.00119 -0.00052 0.00358 -0.00002 0.00346 -0.00364 0.00001 -0.00418 -0.00053 -0.00162 -0.00296 -0.00050 0.00009 0.00021 0.00080 1.87430 1.82016 3.27739 3.16524 1.93773 2.84060 1.82954 1.82449 1.81694 1.84305 1.90681 1.93055 2.95961 2.86171 1.84259 3.22461 1.86073 1.81837 1.82471 3.52897 1.81865 1.84038 1.82006 1.87029 3.32800 1.81768 1.85649 1.87244 1.98059 2.14098 2.28125 1.99442 1.88831 1.93603 1.93932 1.94142 1.89202 2.28250 1.94789 2.07333 2.12345 1.89689 1.84544 2.06440 2.04117 2.14333 2.15469 1.89026 1.88224 2.18759 1.77301 2.80585 2.17023 2.05663 1.90596 2.97067 3.12371 3.19345 3.09479 2.96922 3.01417 2.90362 2.97134 3.11074 3.11999 3.10485 2.99436 3.22928 3.37379 1.32190 -2.43893 -1.19606 1.32630 -1.09689 1.44591 2.81923 -0.92116 -1.42467 2.39564 0.74188 -1.72100 -1.93592 0.70767 2.15876 -1.48083 2.51796 -1.22329 -1.60618 0.93576 -2.63034 -2.82277 0.97876 -1.71979 1.00894 2.27515 -1.27931 -3.06810 0.88791 -2.27245 0.37002 -0.16847 2.47400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000026 0.006850 0.002288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.262332e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 604.1071304861 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) -0.0237850338 0.000000 0.991761 0.000000 0.963185 1.574472 0.000000 3.535974 3.853497 4.381320 0.000000 3.429651 3.820038 4.003157 3.676710 0.000000 5.348713 6.014934 5.658760 5.180203 2.570844 0.000000 2.649390 1.675304 3.164913 4.635878 4.594040 7.060749 0.000000 3.399181 2.416678 3.844441 5.172896 5.521060 7.997838 0.961477 0.000000 4.319817 4.534871 5.212282 1.025522 3.767141 5.227836 5.071038 5.596227 0.000000 4.592585 4.915164 5.442826 1.675937 3.263032 4.408077 5.541142 6.177903 1.009016 0.000000 3.110149 2.258973 3.762843 4.519287 4.232027 6.784083 0.975307 1.568863 4.765538 5.164233 0.000000 4.368997 4.362168 5.317915 1.688443 3.866544 5.687185 4.560211 5.019695 1.021725 1.675860 4.128855 0.000000 2.793536 3.022131 3.506588 3.203663 0.968170 3.507090 3.680054 4.588904 3.358437 3.100445 3.308430 3.292971 0.000000 1.877943 2.263852 2.539521 3.206712 1.576192 3.821365 3.276638 4.203088 3.642439 3.549039 3.167189 3.668824 0.975060 0.000000 2.703299 3.224237 3.364179 1.502837 4.017103 5.425947 4.400438 4.923618 2.527971 3.022288 4.595733 3.062272 3.533045 3.103709 0.000000 1.734658 2.315391 2.396038 2.157320 3.715516 5.346102 3.663033 4.247481 3.125744 3.549478 3.970499 3.452884 3.147560 2.506480 0.984635 0.000000 5.154978 5.700982 5.601029 4.761136 1.976348 0.965480 6.569560 7.493736 4.676171 3.834594 6.185007 5.016353 2.912438 3.440918 5.220338 5.153466 0.000000 5.888025 6.350869 6.323550 5.568064 2.553673 1.539574 7.067922 7.992716 5.381060 4.514172 6.598593 5.613213 3.471278 4.099381 6.113694 6.016810 0.965600 0.000000 5.443742 5.873477 6.193926 3.115430 3.109979 3.421345 6.569039 7.313678 2.574386 1.566325 6.116699 3.093102 3.397001 4.022874 4.215464 4.638755 2.834094 3.391835 0.000000 6.308012 6.779573 7.030681 3.767159 3.985854 3.802013 7.506850 8.233645 3.187518 2.238273 7.060574 3.786546 4.342147 4.940370 4.856941 5.384987 3.344285 3.817848 0.962406 0.000000 5.254881 5.745511 5.918731 3.576163 2.505477 2.475384 6.526254 7.348626 3.229545 2.254694 6.089252 3.694041 3.038909 3.675417 4.442992 4.699686 1.867804 2.460908 0.973877 1.569415 0.000000 4.015439 3.503080 4.800066 4.342026 3.437686 5.942945 2.800925 3.399883 4.213022 4.346455 1.871852 3.472622 2.660974 3.097813 4.941798 4.549403 5.164360 5.407101 5.007134 5.926901 4.976002 0.000000 4.788704 4.260431 5.496622 5.241767 3.873103 6.260135 3.428683 3.968808 5.039154 5.071808 2.484089 4.284776 3.250441 3.764695 5.872057 5.458082 5.447156 5.525698 5.537551 6.429655 5.432166 0.963143 0.000000 3.513348 3.222416 4.288313 3.911240 2.451770 4.969721 3.012926 3.797880 3.845345 3.816860 2.261637 3.303504 1.706057 2.255070 4.460736 4.053686 4.218538 4.509923 4.322345 5.267385 4.167249 0.989728 1.578300 0.000000 4.789735 4.465985 5.746033 3.029769 4.458230 6.615615 4.089548 4.388131 2.534556 3.068307 3.469858 1.513909 3.729229 4.157728 4.149721 4.293495 5.839309 6.281507 4.251273 4.979765 4.747343 2.710152 3.424619 2.984701 0.000000 5.732986 5.362472 6.685240 3.811992 5.290695 7.367225 4.823292 5.002443 3.188388 3.693067 4.159668 2.204657 4.609635 5.094730 4.998613 5.206621 6.550670 6.920666 4.786080 5.410999 5.363095 3.312374 3.857838 3.730035 0.961882 0.000000 4.523207 4.103024 5.449872 3.490588 4.061273 6.391748 3.543652 3.918919 3.114200 3.475992 2.775313 2.155208 3.288344 3.763969 4.452352 4.391035 5.582961 5.943628 4.463416 5.282369 4.777528 1.761148 2.447086 2.186907 0.982435 1.584949 0.000000 3.252119 3.714893 3.778364 2.167723 4.972242 6.284679 4.852797 5.233981 3.145367 3.758570 5.165036 3.673953 4.473636 3.989138 0.962250 1.581889 6.133171 7.041723 5.006176 5.559843 5.303056 5.703216 6.652805 5.309454 4.706086 5.483275 5.104084 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:-1.5833,-1.8303,1.1828;-2.3472,-1.4387,.6861;-1.8542,-2.7052,1.4811;.4188,1.032,1.7323;1.1435,-1.467,-.8654;3.4498,-2.5368,-.4838;-3.3499,-.6367,-.39;-4.1954,-.199,-.256;.8768,1.72,1.1253;1.711,1.3343,.7088;-2.8798,-.1772,-1.1105;.2336,2.0674,.4115;.2947,-1.0239,-.7215;-.2167,-1.5414,-.0723;-.2065,-.0039,2.6237;-.7792,-.6949,2.2188;3.085,-1.8096,-1.0036;3.4345,-1.9246,-1.8963;3.0406,.8156,.0634;3.9066,1.1524,.3139;3.1524,-.0876,-.2834;-1.4352,.4122,-2.1448;-1.475,.3066,-3.1013;-.7267,-.1883,-1.8027;-.7867,2.543,-.6007;-.8327,3.4401,-.9446;-1.0646,1.9135,-1.3019;-.5626,.2239,3.4882; 0.7814974 0.5179975 0.4984721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.62D-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 -688.661618665168 -688.661618665 1 6.864532226183e+02 -2.824589849174e+03 8.453916624380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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=1208818794. 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= 3.53D+01 1.02D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D+00 1.47D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.21D-02 8.94D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.19D-05 5.43D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.93D-08 2.04D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.49D-11 4.08D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.32D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.927 -0.975 74.288 -0.070 -1.707 74.561 88.756 -1.621 87.093 -0.532 -2.423 88.119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4034.800S Tue Aug 1 12:29:49 2023 -19.30073 -19.30033 -19.27022 -19.26261 -19.26218 -19.26176 -19.25991 -19.24680 -19.24535 -1.20691 -1.18880 -1.15985 -1.15726 -1.15638 -1.14458 -1.14321 -1.13428 -1.12663 -0.71443 -0.71214 -0.70560 -0.69164 -0.68787 -0.68346 -0.67679 -0.67100 -0.66223 -0.65732 -0.58370 -0.56848 -0.55791 -0.54851 -0.53151 -0.52339 -0.51749 -0.50987 -0.49722 -0.48912 -0.46677 -0.46525 -0.46209 -0.45797 -0.45660 -0.44476 -0.44074 -0.13318 -0.10937 -0.08669 -0.08223 -0.06632 -0.05740 -0.05301 -0.03895 -0.03141 -0.01287 -0.00618 -0.00084 0.00302 0.01186 0.01687 0.02296 0.03213 0.03623 0.03860 0.04461 0.05252 0.05916 0.06107 0.07078 0.07897 0.08319 0.08672 0.09912 0.10311 0.10660 0.11081 0.11942 0.12179 0.13112 0.13340 0.13753 0.14749 0.15040 0.15625 0.16670 0.17721 0.17845 0.18298 0.19160 0.19422 0.20502 0.21530 0.22615 0.24160 0.25726 0.27691 0.28811 0.31250 0.33037 0.34637 0.36712 0.36892 0.38593 0.38858 0.39781 0.40716 0.41775 0.43215 0.43727 0.44928 0.45533 0.46750 0.48407 0.48631 0.49067 0.49981 0.52167 0.52947 0.56075 0.77844 0.79580 0.80722 0.82179 0.82848 0.83741 0.84546 0.85454 0.86370 0.87390 0.87711 0.89445 0.90263 0.90502 0.91065 0.92389 0.93262 0.93861 0.94217 0.95068 0.95714 0.96733 0.97071 0.99068 0.99921 1.02099 1.04959 1.09489 1.10481 1.11247 1.11987 1.12930 1.14483 1.14998 1.16714 1.16992 1.18482 1.19621 1.20863 1.22560 1.25258 1.25750 1.26561 1.28412 1.30036 1.30560 1.32506 1.33805 1.35005 1.36186 1.37733 1.38397 1.39111 1.40466 1.42458 1.45308 1.46363 1.47273 1.48522 1.50796 1.51007 1.56027 1.57077 1.57611 1.59389 1.62251 1.63633 1.64633 1.68321 1.70758 1.77475 1.81320 1.81704 1.82291 1.89118 1.89727 1.90330 1.91111 1.91491 1.91692 1.93432 1.98780 2.02909 2.08578 2.11586 2.12470 2.14077 2.16542 2.19455 2.21311 2.22075 2.25047 2.25282 2.32910 2.33788 2.34301 2.34901 2.36566 2.39895 2.40443 2.41529 2.50458 2.52815 2.54945 2.57344 2.59282 2.60951 2.62679 2.64253 2.65973 2.69057 2.69618 2.93580 2.95491 2.96262 2.97153 2.98769 2.99133 3.00514 3.01205 3.01519 3.02037 3.02326 3.03580 3.04039 3.05398 3.05933 3.06331 3.14068 3.14368 3.15700 3.17164 3.17900 3.18339 3.18936 3.19242 3.21367 3.22961 3.51978 3.57141 3.57579 3.58710 3.59221 3.59516 3.61077 3.61248 3.62849 3.71082 3.71837 3.73463 3.76088 3.76537 3.77539 3.78114 3.78858 3.80413 3.84423 4.81441 4.82568 4.83503 4.84060 4.85497 4.88987 4.89917 4.92754 4.95660 5.19365 5.20465 5.23483 5.24197 5.28214 5.30999 5.31684 5.37331 5.44715 5.51450 5.53061 5.53825 5.53960 5.54880 5.56599 5.60805 5.67513 5.70405 49.70494 49.72904 49.75606 49.76927 49.77223 49.78800 49.79132 49.79393 49.82641 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 -0.755899 0.438506 0.317688 0.457244 0.427198 0.304853 -0.677576 0.315206 -0.561974 0.476776 0.368601 0.491549 -0.754227 0.357332 -0.709554 0.441709 -0.623385 0.303168 -0.712097 0.319485 0.424570 -0.679256 0.319245 0.371670 -0.705207 0.322866 0.404774 0.316735 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 0.000295 0.006232 0.863595 0.030304 0.048890 -0.015365 0.031958 0.011659 0.022433 1.00000 1.10054385e+00 -6.82717447e-01 -5.42304366e-01 7.99267412e+01 -9.75110188e-01 7.42882821e+01 -6.96212287e-02 -1.70683039e+00 7.45614911e+01 -5.0775 -3.0876 -0.0010 -0.0009 -0.0007 4.0844 29.2797 38.0625 44.6303 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 29.2764 38.0597 44.6293 52.2679 53.3717 74.1497 77.4503 84.3672 96.2581 116.6906 144.8720 161.5134 183.2097 196.1627 207.1497 209.1438 226.0901 230.4912 237.7188 252.3497 264.4413 282.0185 295.3215 310.5310 314.8703 355.4099 363.1279 368.6358 378.3733 410.6997 440.4469 479.7344 487.7434 502.6548 536.5292 589.6615 604.0952 641.8545 657.4073 692.8109 715.9404 722.8953 753.0571 824.2816 908.4601 974.6177 988.7503 1057.1175 1304.2245 1625.5542 1627.7093 1632.3531 1639.4359 1646.7959 1662.4431 1670.7020 1676.3723 1732.0143 1740.2488 2673.3401 2804.3704 3035.3139 3287.8153 3339.9848 3438.8647 3477.8383 3612.7134 3618.1009 3633.4749 3754.6403 3792.4883 3864.2674 3865.3733 3877.3008 3877.6113 3880.3921 3883.7111 3891.4191 4.5223 5.0098 4.6960 5.4707 5.5144 6.1022 6.2126 5.2227 5.2123 5.1022 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4933,-.0073,1.0063;-2.7962,.3943,.1516;-3.2711,-.3704,1.4434;.7319,1.4067,1.325;.1453,-2.0426,.1953;1.2738,-3.7251,1.7779;-2.9654,.9221,-1.4294;-3.3877,1.7075,-1.7891;1.5858,1.3926,.7572;2.0673,.511,.8526;-2.2243,.6795,-2.0151;1.38,1.5976,-.2224;-.2777,-1.247,-.159;-1.0768,-1.0623,.3683;-.4998,1.3865,2.1858;-1.3134,.9529,1.8398;1.4902,-3.2786,.9497;1.8141,-3.9687,.357;2.8902,-.8147,.9889;3.7429,-.8546,1.4333;2.4821,-1.698,1.0307;-.595,-.084,-2.5312;-.5643,-.6146,-3.3344;-.4409,-.6882,-1.7626;.9927,1.9272,-1.6483;1.5397,2.4338,-2.256;.4877,1.2528,-2.1536;-.7576,2.148,2.7146; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF169 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 45 604.1071304861 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) -0.0237850338 0.000000 0.991761 0.000000 0.963185 1.574472 0.000000 3.535974 3.853497 4.381320 0.000000 3.429651 3.820038 4.003157 3.676710 0.000000 5.348713 6.014934 5.658760 5.180203 2.570844 0.000000 2.649390 1.675304 3.164913 4.635878 4.594040 7.060749 0.000000 3.399181 2.416678 3.844441 5.172896 5.521060 7.997838 0.961477 0.000000 4.319817 4.534871 5.212282 1.025522 3.767141 5.227836 5.071038 5.596227 0.000000 4.592585 4.915164 5.442826 1.675937 3.263032 4.408077 5.541142 6.177903 1.009016 0.000000 3.110149 2.258973 3.762843 4.519287 4.232027 6.784083 0.975307 1.568863 4.765538 5.164233 0.000000 4.368997 4.362168 5.317915 1.688443 3.866544 5.687185 4.560211 5.019695 1.021725 1.675860 4.128855 0.000000 2.793536 3.022131 3.506588 3.203663 0.968170 3.507090 3.680054 4.588904 3.358437 3.100445 3.308430 3.292971 0.000000 1.877943 2.263852 2.539521 3.206712 1.576192 3.821365 3.276638 4.203088 3.642439 3.549039 3.167189 3.668824 0.975060 0.000000 2.703299 3.224237 3.364179 1.502837 4.017103 5.425947 4.400438 4.923618 2.527971 3.022288 4.595733 3.062272 3.533045 3.103709 0.000000 1.734658 2.315391 2.396038 2.157320 3.715516 5.346102 3.663033 4.247481 3.125744 3.549478 3.970499 3.452884 3.147560 2.506480 0.984635 0.000000 5.154978 5.700982 5.601029 4.761136 1.976348 0.965480 6.569560 7.493736 4.676171 3.834594 6.185007 5.016353 2.912438 3.440918 5.220338 5.153466 0.000000 5.888025 6.350869 6.323550 5.568064 2.553673 1.539574 7.067922 7.992716 5.381060 4.514172 6.598593 5.613213 3.471278 4.099381 6.113694 6.016810 0.965600 0.000000 5.443742 5.873477 6.193926 3.115430 3.109979 3.421345 6.569039 7.313678 2.574386 1.566325 6.116699 3.093102 3.397001 4.022874 4.215464 4.638755 2.834094 3.391835 0.000000 6.308012 6.779573 7.030681 3.767159 3.985854 3.802013 7.506850 8.233645 3.187518 2.238273 7.060574 3.786546 4.342147 4.940370 4.856941 5.384987 3.344285 3.817848 0.962406 0.000000 5.254881 5.745511 5.918731 3.576163 2.505477 2.475384 6.526254 7.348626 3.229545 2.254694 6.089252 3.694041 3.038909 3.675417 4.442992 4.699686 1.867804 2.460908 0.973877 1.569415 0.000000 4.015439 3.503080 4.800066 4.342026 3.437686 5.942945 2.800925 3.399883 4.213022 4.346455 1.871852 3.472622 2.660974 3.097813 4.941798 4.549403 5.164360 5.407101 5.007134 5.926901 4.976002 0.000000 4.788704 4.260431 5.496622 5.241767 3.873103 6.260135 3.428683 3.968808 5.039154 5.071808 2.484089 4.284776 3.250441 3.764695 5.872057 5.458082 5.447156 5.525698 5.537551 6.429655 5.432166 0.963143 0.000000 3.513348 3.222416 4.288313 3.911240 2.451770 4.969721 3.012926 3.797880 3.845345 3.816860 2.261637 3.303504 1.706057 2.255070 4.460736 4.053686 4.218538 4.509923 4.322345 5.267385 4.167249 0.989728 1.578300 0.000000 4.789735 4.465985 5.746033 3.029769 4.458230 6.615615 4.089548 4.388131 2.534556 3.068307 3.469858 1.513909 3.729229 4.157728 4.149721 4.293495 5.839309 6.281507 4.251273 4.979765 4.747343 2.710152 3.424619 2.984701 0.000000 5.732986 5.362472 6.685240 3.811992 5.290695 7.367225 4.823292 5.002443 3.188388 3.693067 4.159668 2.204657 4.609635 5.094730 4.998613 5.206621 6.550670 6.920666 4.786080 5.410999 5.363095 3.312374 3.857838 3.730035 0.961882 0.000000 4.523207 4.103024 5.449872 3.490588 4.061273 6.391748 3.543652 3.918919 3.114200 3.475992 2.775313 2.155208 3.288344 3.763969 4.452352 4.391035 5.582961 5.943628 4.463416 5.282369 4.777528 1.761148 2.447086 2.186907 0.982435 1.584949 0.000000 3.252119 3.714893 3.778364 2.167723 4.972242 6.284679 4.852797 5.233981 3.145367 3.758570 5.165036 3.673953 4.473636 3.989138 0.962250 1.581889 6.133171 7.041723 5.006176 5.559843 5.303056 5.703216 6.652805 5.309454 4.706086 5.483275 5.104084 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:-1.5833,-1.8303,1.1828;-2.3472,-1.4387,.6861;-1.8542,-2.7052,1.4811;.4188,1.032,1.7323;1.1435,-1.467,-.8654;3.4498,-2.5368,-.4838;-3.3499,-.6367,-.39;-4.1954,-.199,-.256;.8768,1.72,1.1253;1.711,1.3343,.7088;-2.8798,-.1772,-1.1105;.2336,2.0674,.4115;.2947,-1.0239,-.7215;-.2167,-1.5414,-.0723;-.2065,-.0039,2.6237;-.7792,-.6949,2.2188;3.085,-1.8096,-1.0036;3.4345,-1.9246,-1.8963;3.0406,.8156,.0634;3.9066,1.1524,.3139;3.1524,-.0876,-.2834;-1.4352,.4122,-2.1448;-1.475,.3066,-3.1013;-.7267,-.1883,-1.8027;-.7867,2.543,-.6007;-.8327,3.4401,-.9446;-1.0646,1.9135,-1.3019;-.5626,.2239,3.4882; 0.7814974 0.5179975 0.4984721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.62D-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 -688.661618665187 -688.661618665 1 6.864532292911e+02 -2.824589850821e+03 8.453916574121e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT52.200S Tue Aug 1 12:29:56 2023 -19.30073 -19.30033 -19.27022 -19.26261 -19.26218 -19.26176 -19.25991 -19.24680 -19.24535 -1.20691 -1.18880 -1.15985 -1.15726 -1.15638 -1.14458 -1.14321 -1.13428 -1.12663 -0.71443 -0.71214 -0.70560 -0.69164 -0.68787 -0.68346 -0.67679 -0.67100 -0.66223 -0.65732 -0.58370 -0.56848 -0.55791 -0.54851 -0.53151 -0.52339 -0.51749 -0.50987 -0.49722 -0.48912 -0.46677 -0.46525 -0.46209 -0.45797 -0.45660 -0.44476 -0.44074 -0.13318 -0.10937 -0.08669 -0.08223 -0.06632 -0.05740 -0.05301 -0.03895 -0.03141 -0.01287 -0.00618 -0.00084 0.00302 0.01186 0.01687 0.02296 0.03213 0.03623 0.03860 0.04461 0.05252 0.05916 0.06107 0.07078 0.07897 0.08319 0.08672 0.09912 0.10311 0.10660 0.11081 0.11942 0.12179 0.13112 0.13340 0.13753 0.14749 0.15040 0.15625 0.16670 0.17721 0.17845 0.18298 0.19160 0.19422 0.20502 0.21530 0.22615 0.24160 0.25726 0.27691 0.28811 0.31250 0.33037 0.34637 0.36712 0.36892 0.38593 0.38858 0.39781 0.40716 0.41775 0.43215 0.43727 0.44928 0.45533 0.46750 0.48407 0.48631 0.49067 0.49981 0.52167 0.52947 0.56075 0.77844 0.79580 0.80722 0.82179 0.82848 0.83741 0.84546 0.85454 0.86370 0.87390 0.87711 0.89445 0.90263 0.90502 0.91065 0.92389 0.93262 0.93861 0.94217 0.95068 0.95714 0.96733 0.97071 0.99068 0.99921 1.02099 1.04959 1.09489 1.10481 1.11247 1.11987 1.12930 1.14483 1.14998 1.16714 1.16992 1.18482 1.19621 1.20863 1.22560 1.25258 1.25750 1.26561 1.28412 1.30036 1.30560 1.32506 1.33805 1.35005 1.36186 1.37733 1.38397 1.39111 1.40466 1.42458 1.45308 1.46363 1.47273 1.48522 1.50796 1.51007 1.56027 1.57077 1.57611 1.59389 1.62251 1.63633 1.64633 1.68321 1.70758 1.77475 1.81320 1.81704 1.82291 1.89118 1.89727 1.90330 1.91111 1.91491 1.91692 1.93432 1.98780 2.02909 2.08578 2.11586 2.12470 2.14077 2.16542 2.19455 2.21311 2.22075 2.25047 2.25282 2.32910 2.33788 2.34301 2.34901 2.36566 2.39895 2.40443 2.41529 2.50458 2.52815 2.54945 2.57344 2.59282 2.60951 2.62679 2.64253 2.65973 2.69057 2.69618 2.93580 2.95491 2.96262 2.97153 2.98769 2.99133 3.00514 3.01205 3.01518 3.02037 3.02326 3.03580 3.04039 3.05398 3.05933 3.06331 3.14068 3.14368 3.15700 3.17164 3.17900 3.18339 3.18936 3.19242 3.21367 3.22961 3.51978 3.57141 3.57579 3.58710 3.59221 3.59516 3.61077 3.61248 3.62849 3.71082 3.71837 3.73463 3.76088 3.76537 3.77539 3.78114 3.78858 3.80413 3.84423 4.81441 4.82568 4.83503 4.84060 4.85497 4.88987 4.89917 4.92754 4.95660 5.19365 5.20465 5.23483 5.24197 5.28214 5.30999 5.31684 5.37331 5.44715 5.51450 5.53061 5.53825 5.53960 5.54880 5.56599 5.60805 5.67513 5.70405 49.70494 49.72904 49.75606 49.76927 49.77223 49.78800 49.79132 49.79393 49.82641 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 -0.755899 0.438506 0.317688 0.457244 0.427198 0.304853 -0.677576 0.315206 -0.561974 0.476776 0.368601 0.491549 -0.754227 0.357332 -0.709554 0.441709 -0.623385 0.303168 -0.712097 0.319485 0.424570 -0.679256 0.319245 0.371670 -0.705207 0.322866 0.404774 0.316735 1.00000 2.7973 -1.7353 -1.3784 3.5688 -11.6733 -32.6810 -33.7626 -10.3231 -6.0471 -2.7483 14.3657 -6.6420 -7.7237 -10.3231 -6.0471 -2.7483 71.8368 -5.8522 -3.8961 21.9151 -33.8516 -18.9201 -15.6546 -3.1073 -9.4860 33.8660 -699.8168 -495.5951 -398.8983 -125.9199 -64.0229 -87.1907 -85.8177 -39.6784 17.5967 -221.7718 -289.1477 -209.5485 36.0001 -45.2091 -35.0796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF169 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6616187 RMSD=1.352e-09 Dipole=0.5301543,-1.2863187,0.1889857 Quadrupole=-1.2385718,4.2773035,-3.0387317,-10.4606,1.142715,-6.6142152 PG=C01 [X(H19O9)] 0 -2.4933410442 -0.0072838338 1.0063246107 0 -2.7962145658 0.3943196867 0.1515890831 0 -3.2710752258 -0.3704097914 1.4433547701 0 0.7318961184 1.4067165873 1.3250141072 0 0.1452589277 -2.0425873548 0.1952553843 0 1.2737620555 -3.7251221844 1.77791092 0 -2.9653928775 0.9221482673 -1.4293659234 0 -3.3876790012 1.707468794 -1.7890665135 0 1.5857624459 1.392600778 0.7572046565 0 2.0673086972 0.5110484191 0.8525558231 0 -2.2242574325 0.6795124649 -2.0150879604 0 1.3799930295 1.597631969 -0.2223583675 0 -0.2776815797 -1.2469682944 -0.1589560018 0 -1.076839637 -1.0623252595 0.3682959916 0 -0.4998464343 1.3865172499 2.1857828243 0 -1.3133514889 0.9528917022 1.8398277228 0 1.4902362164 -3.2786298938 0.9496989326 0 1.8141479528 -3.9686950402 0.3570154534 0 2.8901562129 -0.8147355639 0.9889094246 0 3.7429059945 -0.8546077299 1.4332656926 0 2.482065205 -1.697996196 1.0307235838 0 -0.5949818677 -0.0839778684 -2.5312030673 0 -0.5643419628 -0.6146408669 -3.3343854957 0 -0.4408498366 -0.6882340209 -1.7626462676 0 0.9926876432 1.9271699954 -1.6483037406 0 1.5396717395 2.4338292395 -2.2560223501 0 0.4876655432 1.2527879764 -2.1536156582 0 -0.7575869131 2.1479861957 2.7146114365 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:-2.4933,-.0073,1.0063;-2.7962,.3943,.1516;-3.2711,-.3704,1.4434;.7319,1.4067,1.325;.1453,-2.0426,.1953;1.2738,-3.7251,1.7779;-2.9654,.9221,-1.4294;-3.3877,1.7075,-1.7891;1.5858,1.3926,.7572;2.0673,.511,.8526;-2.2243,.6795,-2.0151;1.38,1.5976,-.2224;-.2777,-1.247,-.159;-1.0768,-1.0623,.3683;-.4998,1.3865,2.1858;-1.3134,.9529,1.8398;1.4902,-3.2786,.9497;1.8141,-3.9687,.357;2.8902,-.8147,.9889;3.7429,-.8546,1.4333;2.4821,-1.698,1.0307;-.595,-.084,-2.5312;-.5643,-.6146,-3.3344;-.4409,-.6882,-1.7626;.9927,1.9272,-1.6483;1.5397,2.4338,-2.256;.4877,1.2528,-2.1536;-.7576,2.148,2.7146; 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/ CONF169 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 45 604.1071304861 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) -0.0237850338 0.000000 0.991761 0.000000 0.963185 1.574472 0.000000 3.535974 3.853497 4.381320 0.000000 3.429651 3.820038 4.003157 3.676710 0.000000 5.348713 6.014934 5.658760 5.180203 2.570844 0.000000 2.649390 1.675304 3.164913 4.635878 4.594040 7.060749 0.000000 3.399181 2.416678 3.844441 5.172896 5.521060 7.997838 0.961477 0.000000 4.319817 4.534871 5.212282 1.025522 3.767141 5.227836 5.071038 5.596227 0.000000 4.592585 4.915164 5.442826 1.675937 3.263032 4.408077 5.541142 6.177903 1.009016 0.000000 3.110149 2.258973 3.762843 4.519287 4.232027 6.784083 0.975307 1.568863 4.765538 5.164233 0.000000 4.368997 4.362168 5.317915 1.688443 3.866544 5.687185 4.560211 5.019695 1.021725 1.675860 4.128855 0.000000 2.793536 3.022131 3.506588 3.203663 0.968170 3.507090 3.680054 4.588904 3.358437 3.100445 3.308430 3.292971 0.000000 1.877943 2.263852 2.539521 3.206712 1.576192 3.821365 3.276638 4.203088 3.642439 3.549039 3.167189 3.668824 0.975060 0.000000 2.703299 3.224237 3.364179 1.502837 4.017103 5.425947 4.400438 4.923618 2.527971 3.022288 4.595733 3.062272 3.533045 3.103709 0.000000 1.734658 2.315391 2.396038 2.157320 3.715516 5.346102 3.663033 4.247481 3.125744 3.549478 3.970499 3.452884 3.147560 2.506480 0.984635 0.000000 5.154978 5.700982 5.601029 4.761136 1.976348 0.965480 6.569560 7.493736 4.676171 3.834594 6.185007 5.016353 2.912438 3.440918 5.220338 5.153466 0.000000 5.888025 6.350869 6.323550 5.568064 2.553673 1.539574 7.067922 7.992716 5.381060 4.514172 6.598593 5.613213 3.471278 4.099381 6.113694 6.016810 0.965600 0.000000 5.443742 5.873477 6.193926 3.115430 3.109979 3.421345 6.569039 7.313678 2.574386 1.566325 6.116699 3.093102 3.397001 4.022874 4.215464 4.638755 2.834094 3.391835 0.000000 6.308012 6.779573 7.030681 3.767159 3.985854 3.802013 7.506850 8.233645 3.187518 2.238273 7.060574 3.786546 4.342147 4.940370 4.856941 5.384987 3.344285 3.817848 0.962406 0.000000 5.254881 5.745511 5.918731 3.576163 2.505477 2.475384 6.526254 7.348626 3.229545 2.254694 6.089252 3.694041 3.038909 3.675417 4.442992 4.699686 1.867804 2.460908 0.973877 1.569415 0.000000 4.015439 3.503080 4.800066 4.342026 3.437686 5.942945 2.800925 3.399883 4.213022 4.346455 1.871852 3.472622 2.660974 3.097813 4.941798 4.549403 5.164360 5.407101 5.007134 5.926901 4.976002 0.000000 4.788704 4.260431 5.496622 5.241767 3.873103 6.260135 3.428683 3.968808 5.039154 5.071808 2.484089 4.284776 3.250441 3.764695 5.872057 5.458082 5.447156 5.525698 5.537551 6.429655 5.432166 0.963143 0.000000 3.513348 3.222416 4.288313 3.911240 2.451770 4.969721 3.012926 3.797880 3.845345 3.816860 2.261637 3.303504 1.706057 2.255070 4.460736 4.053686 4.218538 4.509923 4.322345 5.267385 4.167249 0.989728 1.578300 0.000000 4.789735 4.465985 5.746033 3.029769 4.458230 6.615615 4.089548 4.388131 2.534556 3.068307 3.469858 1.513909 3.729229 4.157728 4.149721 4.293495 5.839309 6.281507 4.251273 4.979765 4.747343 2.710152 3.424619 2.984701 0.000000 5.732986 5.362472 6.685240 3.811992 5.290695 7.367225 4.823292 5.002443 3.188388 3.693067 4.159668 2.204657 4.609635 5.094730 4.998613 5.206621 6.550670 6.920666 4.786080 5.410999 5.363095 3.312374 3.857838 3.730035 0.961882 0.000000 4.523207 4.103024 5.449872 3.490588 4.061273 6.391748 3.543652 3.918919 3.114200 3.475992 2.775313 2.155208 3.288344 3.763969 4.452352 4.391035 5.582961 5.943628 4.463416 5.282369 4.777528 1.761148 2.447086 2.186907 0.982435 1.584949 0.000000 3.252119 3.714893 3.778364 2.167723 4.972242 6.284679 4.852797 5.233981 3.145367 3.758570 5.165036 3.673953 4.473636 3.989138 0.962250 1.581889 6.133171 7.041723 5.006176 5.559843 5.303056 5.703216 6.652805 5.309454 4.706086 5.483275 5.104084 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:-1.5833,-1.8303,1.1828;-2.3472,-1.4387,.6861;-1.8542,-2.7052,1.4811;.4188,1.032,1.7323;1.1435,-1.467,-.8654;3.4498,-2.5368,-.4838;-3.3499,-.6367,-.39;-4.1954,-.199,-.256;.8768,1.72,1.1253;1.711,1.3343,.7088;-2.8798,-.1772,-1.1105;.2336,2.0674,.4115;.2947,-1.0239,-.7215;-.2167,-1.5414,-.0723;-.2065,-.0039,2.6237;-.7792,-.6949,2.2188;3.085,-1.8096,-1.0036;3.4345,-1.9246,-1.8963;3.0406,.8156,.0634;3.9066,1.1524,.3139;3.1524,-.0876,-.2834;-1.4352,.4122,-2.1448;-1.475,.3066,-3.1013;-.7267,-.1883,-1.8027;-.7867,2.543,-.6007;-.8327,3.4401,-.9446;-1.0646,1.9135,-1.3019;-.5626,.2239,3.4882; 0.7814974 0.5179975 0.4984721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.62D-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 -688.661618665187 -688.661618665 1 6.864532292911e+02 -2.824589850821e+03 8.453916574121e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT1641S Tue Aug 1 12:33:50 2023 -19.30073 -19.30033 -19.27022 -19.26261 -19.26218 -19.26176 -19.25991 -19.24680 -19.24535 -1.20691 -1.18880 -1.15985 -1.15726 -1.15638 -1.14458 -1.14321 -1.13428 -1.12663 -0.71443 -0.71214 -0.70560 -0.69164 -0.68787 -0.68346 -0.67679 -0.67100 -0.66223 -0.65732 -0.58370 -0.56848 -0.55791 -0.54851 -0.53151 -0.52339 -0.51749 -0.50987 -0.49722 -0.48912 -0.46677 -0.46525 -0.46209 -0.45797 -0.45660 -0.44476 -0.44074 -0.13318 -0.10937 -0.08669 -0.08223 -0.06632 -0.05740 -0.05301 -0.03895 -0.03141 -0.01287 -0.00618 -0.00084 0.00302 0.01186 0.01687 0.02296 0.03213 0.03623 0.03860 0.04461 0.05252 0.05916 0.06107 0.07078 0.07897 0.08319 0.08672 0.09912 0.10311 0.10660 0.11081 0.11942 0.12179 0.13112 0.13340 0.13753 0.14749 0.15040 0.15625 0.16670 0.17721 0.17845 0.18298 0.19160 0.19422 0.20502 0.21530 0.22615 0.24160 0.25726 0.27691 0.28811 0.31250 0.33037 0.34637 0.36712 0.36892 0.38593 0.38858 0.39781 0.40716 0.41775 0.43215 0.43727 0.44928 0.45533 0.46750 0.48407 0.48631 0.49067 0.49981 0.52167 0.52947 0.56075 0.77844 0.79580 0.80722 0.82179 0.82848 0.83741 0.84546 0.85454 0.86370 0.87390 0.87711 0.89445 0.90263 0.90502 0.91065 0.92389 0.93262 0.93861 0.94217 0.95068 0.95714 0.96733 0.97071 0.99068 0.99921 1.02099 1.04959 1.09489 1.10481 1.11247 1.11987 1.12930 1.14483 1.14998 1.16714 1.16992 1.18482 1.19621 1.20863 1.22560 1.25258 1.25750 1.26561 1.28412 1.30036 1.30560 1.32506 1.33805 1.35005 1.36186 1.37733 1.38397 1.39111 1.40466 1.42458 1.45308 1.46363 1.47273 1.48522 1.50796 1.51007 1.56027 1.57077 1.57611 1.59389 1.62251 1.63633 1.64633 1.68321 1.70758 1.77475 1.81320 1.81704 1.82291 1.89118 1.89727 1.90330 1.91111 1.91491 1.91692 1.93432 1.98780 2.02909 2.08578 2.11586 2.12470 2.14077 2.16542 2.19455 2.21311 2.22075 2.25047 2.25282 2.32910 2.33788 2.34301 2.34901 2.36566 2.39895 2.40443 2.41529 2.50458 2.52815 2.54945 2.57344 2.59282 2.60951 2.62679 2.64253 2.65973 2.69057 2.69618 2.93580 2.95491 2.96262 2.97153 2.98769 2.99133 3.00514 3.01205 3.01518 3.02037 3.02326 3.03580 3.04039 3.05398 3.05933 3.06331 3.14068 3.14368 3.15700 3.17164 3.17900 3.18339 3.18936 3.19242 3.21367 3.22961 3.51978 3.57141 3.57579 3.58710 3.59221 3.59516 3.61077 3.61248 3.62849 3.71082 3.71837 3.73463 3.76088 3.76537 3.77539 3.78114 3.78858 3.80413 3.84423 4.81441 4.82568 4.83503 4.84060 4.85497 4.88987 4.89917 4.92754 4.95660 5.19365 5.20465 5.23483 5.24197 5.28214 5.30999 5.31684 5.37331 5.44715 5.51450 5.53061 5.53825 5.53960 5.54880 5.56599 5.60805 5.67513 5.70405 49.70494 49.72904 49.75606 49.76927 49.77223 49.78800 49.79132 49.79393 49.82641 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 -0.755899 0.438506 0.317688 0.457244 0.427198 0.304853 -0.677576 0.315206 -0.561974 0.476776 0.368601 0.491549 -0.754227 0.357332 -0.709554 0.441709 -0.623385 0.303168 -0.712097 0.319485 0.424570 -0.679256 0.319245 0.371670 -0.705207 0.322866 0.404774 0.316735 1.00000 2.7973 -1.7353 -1.3784 3.5688 -11.6733 -32.6810 -33.7626 -10.3231 -6.0471 -2.7483 14.3657 -6.6420 -7.7237 -10.3231 -6.0471 -2.7483 71.8368 -5.8522 -3.8961 21.9151 -33.8516 -18.9201 -15.6546 -3.1073 -9.4860 33.8660 -699.8168 -495.5951 -398.8983 -125.9199 -64.0229 -87.1907 -85.8177 -39.6784 17.5967 -221.7718 -289.1477 -209.5485 36.0001 -45.2091 -35.0796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF169 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6616187 RMSD=1.352e-09 Dipole=0.5301543,-1.2863187,0.1889857 Quadrupole=-1.2385718,4.2773035,-3.0387317,-10.4606,1.142715,-6.6142152 PG=C01 [X(H19O9)] 0 -2.4933410442 -0.0072838338 1.0063246107 0 -2.7962145658 0.3943196867 0.1515890831 0 -3.2710752258 -0.3704097914 1.4433547701 0 0.7318961184 1.4067165873 1.3250141072 0 0.1452589277 -2.0425873548 0.1952553843 0 1.2737620555 -3.7251221844 1.77791092 0 -2.9653928775 0.9221482673 -1.4293659234 0 -3.3876790012 1.707468794 -1.7890665135 0 1.5857624459 1.392600778 0.7572046565 0 2.0673086972 0.5110484191 0.8525558231 0 -2.2242574325 0.6795124649 -2.0150879604 0 1.3799930295 1.597631969 -0.2223583675 0 -0.2776815797 -1.2469682944 -0.1589560018 0 -1.076839637 -1.0623252595 0.3682959916 0 -0.4998464343 1.3865172499 2.1857828243 0 -1.3133514889 0.9528917022 1.8398277228 0 1.4902362164 -3.2786298938 0.9496989326 0 1.8141479528 -3.9686950402 0.3570154534 0 2.8901562129 -0.8147355639 0.9889094246 0 3.7429059945 -0.8546077299 1.4332656926 0 2.482065205 -1.697996196 1.0307235838 0 -0.5949818677 -0.0839778684 -2.5312030673 0 -0.5643419628 -0.6146408669 -3.3343854957 0 -0.4408498366 -0.6882340209 -1.7626462676 0 0.9926876432 1.9271699954 -1.6483037406 0 1.5396717395 2.4338292395 -2.2560223501 0 0.4876655432 1.2527879764 -2.1536156582 0 -0.7575869131 2.1479861957 2.7146114365 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:-2.4933,-.0073,1.0063;-2.7962,.3943,.1516;-3.2711,-.3704,1.4434;.7319,1.4067,1.325;.1453,-2.0426,.1953;1.2738,-3.7251,1.7779;-2.9654,.9221,-1.4294;-3.3877,1.7075,-1.7891;1.5858,1.3926,.7572;2.0673,.511,.8526;-2.2243,.6795,-2.0151;1.38,1.5976,-.2224;-.2777,-1.247,-.159;-1.0768,-1.0623,.3683;-.4998,1.3865,2.1858;-1.3134,.9529,1.8398;1.4902,-3.2786,.9497;1.8141,-3.9687,.357;2.8902,-.8147,.9889;3.7429,-.8546,1.4333;2.4821,-1.698,1.0307;-.595,-.084,-2.5312;-.5643,-.6146,-3.3344;-.4409,-.6882,-1.7626;.9927,1.9272,-1.6483;1.5397,2.4338,-2.256;.4877,1.2528,-2.1536;-.7576,2.148,2.7146; 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/ CONF169 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 45 604.1071304861 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) -0.0237850338 0.000000 0.991761 0.000000 0.963185 1.574472 0.000000 3.535974 3.853497 4.381320 0.000000 3.429651 3.820038 4.003157 3.676710 0.000000 5.348713 6.014934 5.658760 5.180203 2.570844 0.000000 2.649390 1.675304 3.164913 4.635878 4.594040 7.060749 0.000000 3.399181 2.416678 3.844441 5.172896 5.521060 7.997838 0.961477 0.000000 4.319817 4.534871 5.212282 1.025522 3.767141 5.227836 5.071038 5.596227 0.000000 4.592585 4.915164 5.442826 1.675937 3.263032 4.408077 5.541142 6.177903 1.009016 0.000000 3.110149 2.258973 3.762843 4.519287 4.232027 6.784083 0.975307 1.568863 4.765538 5.164233 0.000000 4.368997 4.362168 5.317915 1.688443 3.866544 5.687185 4.560211 5.019695 1.021725 1.675860 4.128855 0.000000 2.793536 3.022131 3.506588 3.203663 0.968170 3.507090 3.680054 4.588904 3.358437 3.100445 3.308430 3.292971 0.000000 1.877943 2.263852 2.539521 3.206712 1.576192 3.821365 3.276638 4.203088 3.642439 3.549039 3.167189 3.668824 0.975060 0.000000 2.703299 3.224237 3.364179 1.502837 4.017103 5.425947 4.400438 4.923618 2.527971 3.022288 4.595733 3.062272 3.533045 3.103709 0.000000 1.734658 2.315391 2.396038 2.157320 3.715516 5.346102 3.663033 4.247481 3.125744 3.549478 3.970499 3.452884 3.147560 2.506480 0.984635 0.000000 5.154978 5.700982 5.601029 4.761136 1.976348 0.965480 6.569560 7.493736 4.676171 3.834594 6.185007 5.016353 2.912438 3.440918 5.220338 5.153466 0.000000 5.888025 6.350869 6.323550 5.568064 2.553673 1.539574 7.067922 7.992716 5.381060 4.514172 6.598593 5.613213 3.471278 4.099381 6.113694 6.016810 0.965600 0.000000 5.443742 5.873477 6.193926 3.115430 3.109979 3.421345 6.569039 7.313678 2.574386 1.566325 6.116699 3.093102 3.397001 4.022874 4.215464 4.638755 2.834094 3.391835 0.000000 6.308012 6.779573 7.030681 3.767159 3.985854 3.802013 7.506850 8.233645 3.187518 2.238273 7.060574 3.786546 4.342147 4.940370 4.856941 5.384987 3.344285 3.817848 0.962406 0.000000 5.254881 5.745511 5.918731 3.576163 2.505477 2.475384 6.526254 7.348626 3.229545 2.254694 6.089252 3.694041 3.038909 3.675417 4.442992 4.699686 1.867804 2.460908 0.973877 1.569415 0.000000 4.015439 3.503080 4.800066 4.342026 3.437686 5.942945 2.800925 3.399883 4.213022 4.346455 1.871852 3.472622 2.660974 3.097813 4.941798 4.549403 5.164360 5.407101 5.007134 5.926901 4.976002 0.000000 4.788704 4.260431 5.496622 5.241767 3.873103 6.260135 3.428683 3.968808 5.039154 5.071808 2.484089 4.284776 3.250441 3.764695 5.872057 5.458082 5.447156 5.525698 5.537551 6.429655 5.432166 0.963143 0.000000 3.513348 3.222416 4.288313 3.911240 2.451770 4.969721 3.012926 3.797880 3.845345 3.816860 2.261637 3.303504 1.706057 2.255070 4.460736 4.053686 4.218538 4.509923 4.322345 5.267385 4.167249 0.989728 1.578300 0.000000 4.789735 4.465985 5.746033 3.029769 4.458230 6.615615 4.089548 4.388131 2.534556 3.068307 3.469858 1.513909 3.729229 4.157728 4.149721 4.293495 5.839309 6.281507 4.251273 4.979765 4.747343 2.710152 3.424619 2.984701 0.000000 5.732986 5.362472 6.685240 3.811992 5.290695 7.367225 4.823292 5.002443 3.188388 3.693067 4.159668 2.204657 4.609635 5.094730 4.998613 5.206621 6.550670 6.920666 4.786080 5.410999 5.363095 3.312374 3.857838 3.730035 0.961882 0.000000 4.523207 4.103024 5.449872 3.490588 4.061273 6.391748 3.543652 3.918919 3.114200 3.475992 2.775313 2.155208 3.288344 3.763969 4.452352 4.391035 5.582961 5.943628 4.463416 5.282369 4.777528 1.761148 2.447086 2.186907 0.982435 1.584949 0.000000 3.252119 3.714893 3.778364 2.167723 4.972242 6.284679 4.852797 5.233981 3.145367 3.758570 5.165036 3.673953 4.473636 3.989138 0.962250 1.581889 6.133171 7.041723 5.006176 5.559843 5.303056 5.703216 6.652805 5.309454 4.706086 5.483275 5.104084 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:-1.5833,-1.8303,1.1828;-2.3472,-1.4387,.6861;-1.8542,-2.7052,1.4811;.4188,1.032,1.7323;1.1435,-1.467,-.8654;3.4498,-2.5368,-.4838;-3.3499,-.6367,-.39;-4.1954,-.199,-.256;.8768,1.72,1.1253;1.711,1.3343,.7088;-2.8798,-.1772,-1.1105;.2336,2.0674,.4115;.2947,-1.0239,-.7215;-.2167,-1.5414,-.0723;-.2065,-.0039,2.6237;-.7792,-.6949,2.2188;3.085,-1.8096,-1.0036;3.4345,-1.9246,-1.8963;3.0406,.8156,.0634;3.9066,1.1524,.3139;3.1524,-.0876,-.2834;-1.4352,.4122,-2.1448;-1.475,.3066,-3.1013;-.7267,-.1883,-1.8027;-.7867,2.543,-.6007;-.8327,3.4401,-.9446;-1.0646,1.9135,-1.3019;-.5626,.2239,3.4882; 0.7814974 0.5179975 0.4984721 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= 8.89D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.669791993866 -688.687683278436 -0.017891284570 -688.687751783209 -0.000068504773 -688.687785768177 -0.000033984968 -688.687796374112 -0.000010605936 -688.687796445266 -0.000000071154 -688.687796498064 -0.000000052798 -688.687796498318 -0.000000000254 -688.687796498501 -0.000000000183 -688.687796499 9 6.863849823979e+02 -2.824579586717e+03 8.454234623685e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903664 LenY= 1414571312 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. PT1237.700S Tue Aug 1 12:36:25 2023 -19.30126 -19.29951 -19.27068 -19.26280 -19.26239 -19.26224 -19.25960 -19.24681 -19.24545 -1.20721 -1.18684 -1.15915 -1.15662 -1.15580 -1.14408 -1.14247 -1.13333 -1.12563 -0.71456 -0.71223 -0.70357 -0.69078 -0.68718 -0.68279 -0.67613 -0.67010 -0.66124 -0.65633 -0.58381 -0.56835 -0.55802 -0.54869 -0.53198 -0.52384 -0.51801 -0.51143 -0.49751 -0.48880 -0.46807 -0.46597 -0.46298 -0.45867 -0.45757 -0.44541 -0.44173 -0.13356 -0.11036 -0.08833 -0.08399 -0.06777 -0.05882 -0.05433 -0.03965 -0.03177 -0.01327 -0.00751 -0.00204 0.00203 0.01155 0.01596 0.02179 0.03120 0.03395 0.03727 0.04321 0.05110 0.05733 0.05884 0.06895 0.07594 0.07962 0.08385 0.09495 0.09940 0.10106 0.10798 0.11420 0.11836 0.12515 0.13017 0.13351 0.14194 0.14613 0.15163 0.16266 0.16958 0.17426 0.17884 0.18676 0.18947 0.19682 0.20855 0.21450 0.23254 0.24541 0.26400 0.27859 0.30092 0.31528 0.33122 0.33581 0.35164 0.35555 0.36372 0.37488 0.37647 0.38912 0.39335 0.39901 0.40981 0.41425 0.42575 0.43099 0.44306 0.45488 0.45700 0.46776 0.47192 0.47888 0.48030 0.48528 0.50884 0.51769 0.52183 0.54441 0.54998 0.56286 0.57321 0.59018 0.59851 0.61011 0.62465 0.63146 0.64088 0.64466 0.66122 0.67442 0.67956 0.68551 0.68831 0.69521 0.70402 0.71104 0.71826 0.72539 0.73883 0.74134 0.75178 0.75819 0.76323 0.76671 0.78229 0.78627 0.80783 0.80965 0.81454 0.81947 0.83636 0.84185 0.85550 0.86352 0.87403 0.88506 0.88640 0.89804 0.90439 0.90647 0.91085 0.93023 0.93993 0.94113 0.95225 0.95961 0.96389 0.97099 0.97805 0.98031 0.98780 0.99638 1.00185 1.00866 1.01738 1.02345 1.02945 1.03901 1.04731 1.05243 1.06256 1.06792 1.07523 1.08246 1.09083 1.10507 1.11584 1.12995 1.14263 1.14915 1.16064 1.16411 1.18533 1.18679 1.19075 1.21153 1.21932 1.22844 1.24522 1.25371 1.26491 1.27348 1.28871 1.29323 1.31932 1.32364 1.34761 1.35805 1.37004 1.37852 1.38422 1.39523 1.39967 1.41544 1.41794 1.42425 1.44770 1.45275 1.45400 1.48550 1.49839 1.51739 1.52473 1.53991 1.55969 1.57817 1.58585 1.60612 1.62253 1.62349 1.63620 1.67517 1.68411 1.74071 1.76844 1.79216 1.80927 1.81208 1.82023 1.87324 1.92519 2.03506 2.04466 2.06102 2.09229 2.11636 2.13091 2.15032 2.17669 2.20701 2.56291 2.58435 2.59571 2.60678 2.61549 2.62495 2.63881 2.65014 2.66555 2.68101 2.70306 2.73135 2.74601 2.76914 2.78850 2.80391 2.84714 2.86446 2.87757 2.92945 2.98097 2.98729 3.01009 3.01783 3.03994 3.05212 3.07368 3.08195 3.10176 3.11552 3.12850 3.13795 3.15061 3.15251 3.16109 3.17388 3.18055 3.19810 3.22249 3.23944 3.24051 3.24911 3.25261 3.25378 3.26712 3.27374 3.27542 3.28922 3.29747 3.30701 3.32203 3.32612 3.33144 3.36030 3.36958 3.37848 3.38325 3.39752 3.41104 3.42341 3.43541 3.45607 3.46689 3.52395 3.54902 3.65299 3.66477 3.68416 3.68425 3.71162 3.72767 3.74398 3.76673 3.81722 3.84031 3.85466 3.86373 3.87236 3.87961 3.90521 3.91651 3.92257 3.93993 3.97572 3.99680 4.00141 4.01055 4.03361 4.03909 4.05947 4.07062 4.09620 4.10982 4.18369 4.20787 4.22006 4.24646 4.25142 4.25952 4.27864 4.28107 4.34284 4.41382 4.49796 4.51177 4.51351 4.52381 4.52873 4.53612 4.57246 4.58266 4.60090 4.66710 4.70193 4.71240 4.71774 4.73743 4.74866 4.78187 4.79505 4.80758 4.91973 4.94196 4.94594 4.95957 4.97770 4.99668 5.04984 5.05314 5.05800 5.05882 5.06637 5.07169 5.07913 5.08519 5.09495 5.10262 5.10808 5.11234 5.11957 5.13036 5.14722 5.15757 5.17437 5.18099 5.18503 5.20354 5.21324 5.22581 5.24160 5.25236 5.26650 5.29100 5.29719 5.31063 5.31474 5.32000 5.33481 5.34136 5.34577 5.35914 5.36881 5.37653 5.38502 5.40105 5.42102 5.42406 5.43020 5.44666 5.45454 5.46198 5.46499 5.46845 5.49308 5.49747 5.51320 5.55593 5.56218 5.57960 5.59628 5.60597 5.62838 5.64015 5.65323 5.68657 5.69076 5.69567 5.70120 5.71573 5.74022 5.75061 5.75857 6.58407 6.61494 6.81006 6.81591 6.82735 6.83264 6.86085 6.86497 6.86932 6.87603 6.89233 6.89650 6.91125 6.93390 6.94858 6.96506 6.97770 6.99640 7.02192 14.20662 14.21896 14.22611 14.22981 14.23203 14.23654 14.24310 14.24783 14.25065 14.25583 14.26200 14.26269 14.27462 14.28078 14.28309 14.29087 14.30501 14.32038 14.32132 14.33720 14.35614 14.36021 14.36987 14.37593 14.38332 14.40631 14.45347 14.50764 14.54989 14.55476 14.55681 14.55837 14.57020 14.57311 14.60601 14.72653 14.75266 14.90849 14.91078 14.91994 14.92563 14.92988 14.94071 14.96079 14.96394 49.81707 49.84110 49.88205 49.88716 49.89906 49.90997 49.92572 49.93575 49.95179 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 -0.728083 0.464775 0.264071 0.538153 0.369371 0.263961 -0.614503 0.252838 -0.696044 0.531374 0.366409 0.557833 -0.680704 0.339559 -0.686877 0.452131 -0.533162 0.262835 -0.646666 0.250414 0.407258 -0.700887 0.276034 0.433046 -0.660568 0.258092 0.405075 0.254265 1.00000 2.7555 -1.5858 -1.2572 3.4188 -12.1352 -32.5555 -33.7694 -9.8670 -5.7788 -2.6221 14.0181 -6.4021 -7.6160 -9.8670 -5.7788 -2.6221 69.2818 -4.7656 -3.3673 21.2950 -33.1586 -18.6843 -14.8798 -2.8277 -8.5095 33.1844 -712.1792 -495.4465 -399.4441 -119.1967 -62.5449 -84.3700 -83.9989 -37.5972 18.0623 -221.6625 -289.2167 -209.3882 35.4968 -43.7685 -34.6338 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF169 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6877965 RMSD=4.973e-09 Dipole=0.5462107,-1.212079,0.2042525 Quadrupole=-1.0688982,4.0745789,-3.0056808,-10.0831858,1.1881631,-6.424278 PG=C01 [X(H19O9)] 0 -2.4933410442 -0.0072838338 1.0063246107 0 -2.7962145658 0.3943196867 0.1515890831 0 -3.2710752258 -0.3704097914 1.4433547701 0 0.7318961184 1.4067165873 1.3250141072 0 0.1452589277 -2.0425873548 0.1952553843 0 1.2737620555 -3.7251221844 1.77791092 0 -2.9653928775 0.9221482673 -1.4293659234 0 -3.3876790012 1.707468794 -1.7890665135 0 1.5857624459 1.392600778 0.7572046565 0 2.0673086972 0.5110484191 0.8525558231 0 -2.2242574325 0.6795124649 -2.0150879604 0 1.3799930295 1.597631969 -0.2223583675 0 -0.2776815797 -1.2469682944 -0.1589560018 0 -1.076839637 -1.0623252595 0.3682959916 0 -0.4998464343 1.3865172499 2.1857828243 0 -1.3133514889 0.9528917022 1.8398277228 0 1.4902362164 -3.2786298938 0.9496989326 0 1.8141479528 -3.9686950402 0.3570154534 0 2.8901562129 -0.8147355639 0.9889094246 0 3.7429059945 -0.8546077299 1.4332656926 0 2.482065205 -1.697996196 1.0307235838 0 -0.5949818677 -0.0839778684 -2.5312030673 0 -0.5643419628 -0.6146408669 -3.3343854957 0 -0.4408498366 -0.6882340209 -1.7626462676 0 0.9926876432 1.9271699954 -1.6483037406 0 1.5396717395 2.4338292395 -2.2560223501 0 0.4876655432 1.2527879764 -2.1536156582 0 -0.7575869131 2.1479861957 2.7146114365