Gaussian 16 GINC-CIBELES2-032 LAMSABHI Optimization 6Agua-solo CONF6 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1827,-1.1421,.8071;-1.9429,-1.6929,.9997;-1.4493,-.2085,1.0261;-1.3436,2.6208,-1.6843;-.5461,-.6975,-1.1451;.4567,-1.5172,1.3411;-1.8318,1.3681,1.2196;-1.3454,1.7827,1.9343;2.4546,-.6533,-.8138;2.1787,-1.032,.0471;-1.4957,1.7923,.3878;2.8885,.1744,-.6017;-.0606,-.1734,-1.795;.8818,-.3415,-1.5823;-.7575,2.2518,-1.0218;-.4467,1.3824,-1.3891;1.4121,-1.6546,1.5016;1.5334,-2.6028,1.5679; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212864/Gau-16649.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212864/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF6/ #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 6Agua-solo CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 3 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9584 0.9953 1.7644 1.6338 0.9584 0.9658 0.9786 0.9588 0.9924 0.9802 0.9584 1.778 1.758 1.6562 0.9807 1.6535 0.9937 0.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.4027 123.6471 112.4345 112.7544 103.5339 105.548 105.4685 101.4436 110.1696 104.1281 103.1865 109.4176 114.9978 105.8296 102.1996 103.9022 105.8993 110.6376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 7 9 13 1 1 9 7 9 13 3 6 10 11 14 16 3 6 10 11 14 16 7 17 17 15 13 15 7 17 17 15 13 15 12 14 4 5 6 3 12 14 4 5 6 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.6883 171.6055 170.4349 167.5998 170.8344 175.029 179.0026 175.3055 184.7476 175.5628 181.3291 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 6 6 2 2 3 3 3 3 8 8 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 11 115.3676 -131.9166 -25.5414 87.1743 142.7318 27.6889 -84.712 160.2451 115.2062 2.1723 -128.4255 118.5405 -13.3957 92.7899 -122.7719 -16.5862 108.8029 -139.1791 -4.332 107.6861 -109.5914 9.4156 141.2795 -99.7135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 291.1083323062 18 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= 204 RedAO= T EigKep= 3.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00224 0.00284 0.00415 0.00445 0.00775 0.00847 0.00935 0.01308 0.01353 0.01556 0.02074 0.02210 0.02693 0.02886 0.03316 0.03746 0.04008 0.04316 0.05297 0.05945 0.06507 0.07040 0.07199 0.07443 0.08073 0.08739 0.08809 0.10117 0.10632 0.12502 0.13605 0.14138 0.15070 0.15733 0.17082 0.46818 0.47677 0.49034 0.50295 0.51466 0.52867 0.54584 0.55756 0.55843 0.55874 0.56024 0.60970 -3.85818000e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81750 1.87708 3.41092 3.18063 1.81614 1.83491 1.85066 1.81692 1.86981 1.85168 1.81657 3.46671 3.38974 3.22890 1.84982 3.20871 1.87501 1.81630 1.86066 2.18091 1.97644 2.09162 1.84227 1.85631 1.85275 1.76971 2.09423 1.82246 1.82717 2.00736 2.15316 1.86107 1.79828 1.88777 1.85935 2.12750 3.04139 2.93948 2.93493 2.92054 2.87596 2.92976 3.01626 3.07756 3.02171 3.19598 3.11208 3.15494 2.06282 -2.15862 -0.47059 1.59115 2.33622 0.03436 -1.57356 2.40776 2.00462 -0.05218 -2.08854 2.13784 -0.26372 1.63585 -2.24103 -0.34147 2.20741 -1.95976 0.04757 2.16359 -2.06877 0.18182 2.26303 -1.76956 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00013 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00024 0.00001 0.00020 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00006 0.00005 0.00002 0.00000 -0.00002 -0.00015 0.00009 -0.00000 -0.00002 0.00008 -0.00001 0.00000 -0.00005 -0.00005 0.00004 0.00039 0.00008 0.00002 0.00011 0.00003 -0.00007 0.00003 -0.00006 -0.00002 0.00033 -0.00001 0.00012 0.00003 -0.00004 0.00003 -0.00009 -0.00003 -0.00009 -0.00061 -0.00003 -0.00055 -0.00008 -0.00004 -0.00001 0.00004 0.00014 0.00013 0.00024 0.00022 0.00013 0.00053 0.00010 0.00049 0.00006 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00014 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00018 -0.00003 0.00013 -0.00001 -0.00014 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00003 0.00009 0.00001 -0.00003 -0.00012 -0.00017 0.00001 0.00001 -0.00004 -0.00014 -0.00001 -0.00002 -0.00010 0.00001 0.00010 -0.00016 0.00008 0.00012 -0.00001 0.00002 0.00002 0.00001 0.00010 0.00025 0.00009 -0.00008 -0.00014 -0.00016 -0.00009 -0.00012 -0.00005 0.00001 -0.00003 -0.00005 -0.00009 0.00003 0.00013 0.00011 0.00021 0.00012 0.00012 0.00032 0.00032 -0.00040 -0.00033 -0.00015 -0.00008 0.00011 -0.00004 0.00012 -0.00003 -0.00000 0.00001 0.00015 -0.00011 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00043 -0.00002 0.00033 -0.00002 -0.00015 0.00001 -0.00001 0.00002 -0.00007 0.00006 0.00008 0.00012 0.00001 -0.00005 -0.00027 -0.00008 0.00001 -0.00001 0.00004 -0.00015 -0.00001 -0.00007 -0.00015 0.00006 0.00049 -0.00008 0.00010 0.00023 0.00002 -0.00005 0.00005 -0.00005 0.00008 0.00058 0.00008 0.00005 -0.00012 -0.00020 -0.00007 -0.00021 -0.00008 -0.00008 -0.00065 -0.00007 -0.00064 -0.00005 0.00009 0.00010 0.00024 0.00027 0.00025 0.00056 0.00055 -0.00027 0.00019 -0.00005 0.00041 0.00017 -0.00002 0.00016 -0.00004 1.81750 1.87709 3.41106 3.18052 1.81614 1.83490 1.85064 1.81693 1.86978 1.85169 1.81657 3.46714 3.38972 3.22923 1.84980 3.20856 1.87502 1.81629 1.86068 2.18083 1.97650 2.09170 1.84239 1.85632 1.85270 1.76944 2.09415 1.82246 1.82716 2.00740 2.15301 1.86106 1.79821 1.88762 1.85940 2.12799 3.04132 2.93958 2.93516 2.92056 2.87590 2.92981 3.01621 3.07764 3.02230 3.19606 3.11213 3.15483 2.06263 -2.15869 -0.47080 1.59107 2.33614 0.03371 -1.57363 2.40712 2.00457 -0.05209 -2.08845 2.13809 -0.26345 1.63610 -2.24047 -0.34092 2.20713 -1.95957 0.04752 2.16400 -2.06860 0.18180 2.26319 -1.76960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.000793 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.866963e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9618 0.9933 1.805 1.6831 0.9611 0.971 0.9793 0.9615 0.9895 0.9799 0.9613 1.8345 1.7938 1.7087 0.9789 1.698 0.9922 0.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.6078 124.9569 113.2417 119.841 105.5545 106.3589 106.1546 101.397 119.9906 104.419 104.6891 115.0133 123.3671 106.6316 103.0341 108.1613 106.5328 121.8967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 9 7 9 13 1 1 9 7 9 3 6 10 11 14 16 3 6 10 11 14 7 17 17 15 13 15 7 17 17 15 13 12 14 4 5 6 3 12 14 4 5 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.42 168.1594 167.3347 164.7802 167.8628 172.819 176.3313 173.1315 183.1159 178.3093 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 6 6 2 2 3 3 3 3 8 8 10 10 12 12 12 12 14 14 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 118.1912 -123.68 -26.9627 91.1662 133.8557 1.9685 -90.1582 137.9547 114.8563 -2.9896 -119.6648 122.4893 -15.1099 93.7271 -128.4016 -19.5646 126.475 -112.2862 2.7257 123.9646 -118.5319 10.4175 129.6623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0137830389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1827,-1.1421,.8071;-1.9429,-1.6929,.9997;-1.4493,-.2085,1.0261;-1.3436,2.6208,-1.6843;-.5461,-.6975,-1.1452;.4567,-1.5172,1.3411;-1.8318,1.3681,1.2196;-1.3454,1.7827,1.9343;2.4546,-.6533,-.8138;2.1787,-1.032,.0471;-1.4957,1.7923,.3878;2.8885,.1744,-.6017;-.0606,-.1734,-1.795;.8818,-.3415,-1.5823;-.7575,2.2518,-1.0218;-.4467,1.3824,-1.3891;1.4121,-1.6546,1.5016;1.5334,-2.6028,1.5679; 0.000000 0.958359 0.000000 0.995346 1.564578 0.000000 4.515834 5.115792 3.919511 0.000000 2.100999 2.746318 2.401950 3.455186 0.000000 1.764448 2.430142 2.333334 5.432944 2.803359 0.000000 2.625388 3.070904 1.633817 3.200000 3.392898 3.684629 0.000000 3.138760 3.648393 2.191015 3.714317 4.034030 3.806366 0.958832 0.000000 4.011975 4.869055 4.338585 5.089543 3.019204 3.062960 5.156902 5.284478 0.000000 3.447931 4.281546 3.846888 5.361662 2.992936 2.207932 4.818602 4.889051 0.980242 0.000000 2.980773 3.566729 2.100725 2.236723 3.074289 3.958976 0.992381 1.553798 4.798933 4.646954 0.000000 4.504751 5.421669 4.648985 5.006771 3.585013 3.542587 5.198401 5.190715 0.958367 1.542871 4.776859 0.000000 2.994715 3.696243 3.144561 3.076674 0.965759 3.450870 3.821089 4.402755 2.742108 3.024095 3.269264 3.200403 0.000000 3.257663 4.058586 3.500803 3.706527 1.535160 3.179520 4.258753 4.673230 1.778011 2.194034 3.753309 2.292348 0.980654 0.000000 3.878695 4.588270 3.274988 0.958368 2.959449 4.611144 2.637954 3.050246 4.335924 4.532916 1.656194 4.217320 2.639096 3.118777 0.000000 3.426094 4.171630 3.060948 1.557357 2.096532 4.083798 2.953626 3.465924 3.590546 3.845065 2.103776 3.633567 1.653534 2.184954 0.993661 0.000000 2.734603 3.392628 3.241146 6.001950 3.428714 0.978555 4.442898 4.427895 2.729611 1.758044 4.645188 3.154220 3.902668 3.393558 5.131781 4.586370 0.000000 3.176410 3.638116 3.862988 6.792648 3.913444 1.545777 5.216693 5.258743 3.212751 2.279539 5.466771 3.775754 4.444335 3.932157 5.960031 5.342864 0.958190 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0113,1.5855,.9001;-.1714,2.2733,1.5481;-.823,1.5462,.3255;-2.9068,-1.7555,-.0198;-.0183,-.4628,1.3674;1.4807,1.4487,-.0319;-2.1597,1.3048,-.5824;-2.0284,1.5341,-1.5041;2.1591,-1.5098,-.4432;2.2904,-.5427,-.5355;-2.2758,.3194,-.5674;1.9279,-1.8212,-1.3195;-.0786,-1.399,1.1378;.7387,-1.5726,.6244;-2.173,-1.3306,-.4664;-1.3855,-1.456,.1265;2.2821,1.2153,-.5426;3.0225,1.5585,-.0406; 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0.000000 0.961782 0.000000 0.993308 1.567737 0.000000 4.613135 5.162052 4.064740 0.000000 1.985577 2.614062 2.330622 3.569888 0.000000 1.804979 2.484408 2.378992 5.604818 2.688633 0.000000 2.668792 3.125796 1.683117 3.342596 3.373032 3.775297 0.000000 3.276172 3.795743 2.316853 3.860102 4.070788 4.022491 0.961475 0.000000 4.103774 4.927877 4.486242 5.339690 3.034518 3.130963 5.358274 5.605435 0.000000 3.568619 4.384952 4.004789 5.609088 2.991373 2.296037 5.016628 5.209670 0.979869 0.000000 3.036549 3.602197 2.169118 2.376869 3.108325 4.089051 0.989461 1.561846 5.060634 4.897934 0.000000 4.759769 5.643961 4.997284 5.497836 3.745188 3.719767 5.638216 5.751129 0.961286 1.551890 5.288041 0.000000 2.911633 3.573147 3.103146 3.152752 0.970992 3.392944 3.811283 4.456583 2.790643 3.054412 3.307189 3.396648 0.000000 3.258472 4.020609 3.541933 3.810976 1.540907 3.190688 4.323447 4.822326 1.834505 2.244097 3.865849 2.460176 0.978881 0.000000 3.919517 4.577858 3.347491 0.961061 3.004647 4.760867 2.681959 3.139634 4.626439 4.804947 1.708661 4.768154 2.676099 3.231168 0.000000 3.457906 4.151542 3.122992 1.566519 2.159189 4.202999 2.991478 3.558262 3.834305 4.072937 2.160720 4.100747 1.697977 2.290614 0.992211 0.000000 2.770085 3.454459 3.274165 6.150237 3.303719 0.979325 4.509842 4.625607 2.755901 1.793771 4.754493 3.233563 3.829668 3.379734 5.272111 4.690643 0.000000 3.272955 3.756224 3.905077 7.037080 3.986566 1.555177 5.260623 5.383424 3.394282 2.442002 5.591932 3.911819 4.577136 4.130573 6.177971 5.569724 0.961143 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0752,1.5557,.9225;-.2678,2.1626,1.6434;-.8778,1.5461,.3374;-2.9503,-1.9356,.0138;.0326,-.402,1.2362;1.4772,1.5011,.0033;-2.2406,1.2705,-.6111;-2.2383,1.5264,-1.5379;2.354,-1.478,-.3953;2.4481,-.5114,-.525;-2.3831,.2915,-.5927;2.3947,-1.8707,-1.2718;-.0302,-1.3528,1.0496;.8005,-1.5638,.5767;-2.2719,-1.4039,-.4111;-1.4447,-1.5177,.1249;2.2684,1.2734,-.527;2.9735,1.8551,-.2299; 1.8701176 1.1584330 0.8508030 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 5.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.41770426e-01 9.58540592e-01 -3.41258880e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003004042 -0.000010666 -0.002861461 -0.002646767 -0.002237734 0.000669141 -0.001519640 0.000476692 0.000618000 -0.001235201 0.002425337 -0.002945541 -0.001723726 -0.003093116 0.002740159 -0.002943589 -0.000635237 0.000234518 -0.000896130 -0.001531051 -0.000080396 0.000641402 0.002345470 0.003068134 -0.001363114 -0.000956981 -0.002945716 0.000519323 -0.000320775 0.002540835 0.000477967 0.001556732 -0.000041777 0.003087664 0.002729001 0.000663334 -0.000542054 0.001517302 -0.001604408 0.001649861 -0.001246753 -0.000493934 -0.000075486 0.000695493 0.001909306 0.000652206 -0.000584369 -0.001875249 0.002442431 0.002637703 -0.001233795 0.000470813 -0.003767048 0.001638851 0.003767048 0.001847581 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.843777213994 -458.843777766768 -0.000000552774 -458.843777766428 0.000000000340 -458.843777774252 -0.000000007823 -458.843777774602 -0.000000000351 -458.843777774602 0.000000000000 -458.843777775 6 4.573818466223e+02 -1.659945774526e+03 4.565582813422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT4598.400S Fri Sep 30 02:26:53 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.772841 0.295163 0.449112 0.272331 0.320045 0.391400 -0.681039 0.265161 -0.656559 0.398322 0.423717 0.255275 -0.694489 0.411385 -0.706516 0.420592 -0.651119 0.260060 -0.00000 -19.14406 -19.13339 -19.13109 -19.12059 -19.11953 -19.10705 -1.03791 -1.02419 -1.01862 -1.01010 -1.00562 -0.99027 -0.56127 -0.55065 -0.54488 -0.53494 -0.53080 -0.51728 -0.44691 -0.42028 -0.40965 -0.39564 -0.38230 -0.36100 -0.34146 -0.32983 -0.32840 -0.32015 -0.31604 -0.30401 -0.00149 0.03008 0.03835 0.05318 0.05775 0.09900 0.10658 0.11716 0.11914 0.13153 0.13984 0.14397 0.15931 0.16401 0.17567 0.18066 0.19910 0.20399 0.21445 0.21717 0.22787 0.23436 0.24109 0.24562 0.26502 0.26918 0.27600 0.27701 0.29000 0.29688 0.31774 0.32813 0.34446 0.35216 0.42376 0.44438 0.48224 0.49176 0.49837 0.50563 0.52807 0.54725 0.57617 0.58391 0.59768 0.61299 0.61610 0.64047 0.91302 0.93297 0.94204 0.95080 0.96403 0.98659 0.99053 1.00481 1.01554 1.01906 1.04033 1.05829 1.06150 1.07322 1.08325 1.08730 1.09747 1.11144 1.20760 1.23729 1.25341 1.26930 1.27101 1.28236 1.30786 1.33245 1.33837 1.35694 1.36194 1.37028 1.40111 1.40983 1.43705 1.45043 1.46518 1.51871 1.54189 1.57298 1.59395 1.61763 1.62573 1.65219 1.67816 1.73398 1.76550 1.78706 1.80369 1.82058 2.01102 2.01298 2.02065 2.02406 2.03179 2.18715 2.28386 2.28622 2.29904 2.31580 2.31753 2.38752 2.46830 2.48756 2.49403 2.49915 2.51096 2.64156 2.67664 2.69794 2.70213 2.70413 2.75086 2.78334 3.06145 3.08358 3.09143 3.09593 3.11575 3.12244 3.13328 3.14180 3.17860 3.18249 3.18786 3.23462 3.28771 3.29939 3.31261 3.31549 3.32631 3.36541 3.65719 3.68160 3.68513 3.72213 3.72703 3.75755 3.87594 3.89172 3.89387 3.90028 3.91683 3.93585 4.96228 4.97220 4.97742 4.98391 5.00473 5.02829 5.35750 5.37014 5.37685 5.39291 5.40500 5.46634 5.63744 5.64108 5.65284 5.66240 5.67707 5.71007 49.85892 49.87298 49.88097 49.89834 49.91040 49.94113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.752583 0.294467 0.437484 0.274819 0.336056 0.381878 -0.682274 0.271718 -0.659390 0.393131 0.416003 0.261221 -0.704737 0.407353 -0.696571 0.408275 -0.656957 0.270105 -0.00000 -5.11929129e-02 1.01966754e+00 -1.95725576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1301 2.5917 -0.4975 2.6423 -36.9064 -35.6579 -37.4432 6.2982 -1.5435 5.6128 -0.2372 1.0113 -0.7740 6.2982 -1.5435 5.6128 1.3341 12.2450 -5.1570 1.1476 1.8609 -4.7180 -2.9300 12.4391 0.7612 18.0063 -832.0755 -475.9405 -149.9758 134.7713 -17.2937 36.3366 33.3306 4.0956 22.5632 -190.7211 -159.3929 -95.1065 1.0938 -14.7726 -35.7620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8437778 7.831E-9 9.415E-6 -0.253857,3.3261286,-3.0722716,1.9989646,1.9741327,-4.7900401 C01 [X(H12O6)] -0.3478206 -0.2384295 0.9501701 -0.000007046 -0.000006945 0.000006506 0.000005051 0.000000620 0.000001363 -0.000008935 0.000016870 0.000003819 -0.000003522 -0.000002862 0.000005179 0.000003344 0.000006429 -0.000008893 0.000008453 0.000006127 -0.000005019 0.000014800 -0.000023924 -0.000008746 -0.000004155 0.000005117 -0.000003309 0.000026362 -0.000010954 0.000001799 -0.000016893 0.000002979 -0.000002383 -0.000008462 0.000004574 0.000016071 -0.000006388 0.000006665 -0.000001766 0.000002621 0.000008282 0.000006175 -0.000016256 0.000006916 -0.000002523 0.000010180 0.000006900 -0.000008409 0.000000961 -0.000017286 -0.000006853 0.000004451 -0.000017685 0.000002615 -0.000004567 0.000008177 0.000004374 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.194,-1.1482,.7609;-1.9667,-1.714,.8493;-1.4756,-.2374,1.0398;-1.4313,2.7057,-1.7635;-.4861,-.6573,-1.0281;.4709,-1.5782,1.3096;-1.8726,1.3814,1.2737;-1.4821,1.869,2.0045;2.5437,-.75,-.886;2.2903,-1.1066,-.0092;-1.591,1.8459,.4466;3.1993,-.0674,-.7177;-.0477,-.1268,-1.7131;.9069,-.2981,-1.5804;-.9168,2.3162,-1.0513;-.5407,1.4683,-1.4035;1.4335,-1.6803,1.4585;1.5636,-2.5657,1.8091; Gaussian 16 GINC-CIBELES2-032 LAMSABHI Optimization 6Agua-solo CONF6 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.194,-1.1482,.7609;-1.9667,-1.714,.8493;-1.4756,-.2374,1.0398;-1.4313,2.7057,-1.7635;-.4861,-.6573,-1.0281;.4709,-1.5782,1.3096;-1.8726,1.3814,1.2737;-1.4821,1.869,2.0045;2.5437,-.75,-.886;2.2903,-1.1066,-.0092;-1.591,1.8459,.4466;3.1993,-.0674,-.7177;-.0477,-.1268,-1.7131;.9069,-.2981,-1.5804;-.9168,2.3162,-1.0513;-.5407,1.4683,-1.4035;1.4335,-1.6803,1.4585;1.5636,-2.5657,1.8091; Optimization 6Agua-solo CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9618 0.9933 1.805 1.6831 0.9611 0.971 0.9793 0.9615 0.9895 0.9799 0.9613 1.8345 1.7938 1.7087 0.9789 1.698 0.9922 0.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.6078 124.9569 113.2417 119.841 105.5545 106.3589 106.1546 101.397 119.9906 104.419 104.6891 115.0133 123.3671 106.6316 103.0341 108.1613 106.5328 121.8967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 7 9 13 1 1 9 7 9 13 3 6 10 11 14 16 3 6 10 11 14 16 7 17 17 15 13 15 7 17 17 15 13 15 12 14 4 5 6 3 12 14 4 5 6 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.2589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.42 168.1594 167.3347 164.7802 167.8628 172.819 176.3313 173.1315 183.1159 178.3093 180.7649 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 6 6 2 2 3 3 3 3 8 8 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 11 118.1912 -123.68 -26.9627 91.1662 133.8557 1.9685 -90.1582 137.9547 114.8563 -2.9896 -119.6648 122.4893 -15.1099 93.7271 -128.4016 -19.5646 126.475 -112.2862 2.7257 123.9646 -118.5319 10.4175 129.6623 -101.3883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00092 0.00116 0.00212 0.00321 0.00356 0.00476 0.00617 0.00647 0.00740 0.00906 0.01060 0.01190 0.01341 0.01432 0.01577 0.01691 0.01726 0.01815 0.01955 0.02126 0.02168 0.02274 0.02460 0.02648 0.02805 0.03207 0.03428 0.05170 0.05855 0.06467 0.06794 0.07569 0.08430 0.09389 0.13248 0.41726 0.43523 0.44540 0.46717 0.47336 0.48269 0.49410 0.54138 0.54182 0.54227 0.54296 0.54313 Angle between quadratic step and forces= 68.49 degrees. 1 2 3 0.00076684 0.00000122 0.00000000 0.00000118 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81750 1.87708 3.41092 3.18063 1.81614 1.83491 1.85066 1.81692 1.86981 1.85168 1.81657 3.46671 3.38974 3.22890 1.84982 3.20871 1.87501 1.81630 1.86066 2.18091 1.97644 2.09162 1.84227 1.85631 1.85275 1.76971 2.09423 1.82246 1.82717 2.00736 2.15316 1.86107 1.79828 1.88777 1.85935 2.12750 3.04139 2.93948 2.93493 2.92054 2.87596 2.92976 3.01626 3.07756 3.02171 3.19598 3.11208 3.15494 2.06282 -2.15862 -0.47059 1.59115 2.33622 0.03436 -1.57356 2.40776 2.00462 -0.05218 -2.08854 2.13784 -0.26372 1.63585 -2.24103 -0.34147 2.20741 -1.95976 0.04757 2.16359 -2.06877 0.18182 2.26303 -1.76956 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00010 -0.00068 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00067 -0.00003 0.00028 -0.00002 -0.00057 0.00005 -0.00002 0.00007 -0.00011 0.00030 0.00083 0.00050 0.00006 -0.00016 -0.00052 -0.00184 0.00002 0.00014 0.00003 -0.00078 -0.00003 -0.00020 -0.00001 0.00008 0.00161 -0.00015 0.00020 0.00001 -0.00020 0.00009 0.00012 -0.00009 0.00027 0.00105 -0.00022 -0.00032 -0.00020 -0.00157 -0.00061 -0.00190 -0.00093 -0.00030 -0.00242 0.00011 -0.00201 -0.00014 0.00062 0.00119 0.00195 0.00074 0.00091 0.00210 0.00228 -0.00307 -0.00152 -0.00055 0.00101 0.00073 -0.00027 0.00062 -0.00038 -0.00001 0.00004 -0.00010 -0.00068 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00067 -0.00003 0.00028 -0.00002 -0.00057 0.00005 -0.00002 0.00007 -0.00011 0.00030 0.00083 0.00050 0.00006 -0.00016 -0.00053 -0.00184 0.00002 0.00014 0.00003 -0.00078 -0.00003 -0.00020 -0.00001 0.00008 0.00161 -0.00015 0.00020 0.00001 -0.00020 0.00009 0.00012 -0.00009 0.00027 0.00105 -0.00022 -0.00032 -0.00020 -0.00157 -0.00061 -0.00190 -0.00093 -0.00030 -0.00242 0.00011 -0.00201 -0.00014 0.00061 0.00119 0.00195 0.00074 0.00091 0.00210 0.00227 -0.00307 -0.00152 -0.00055 0.00101 0.00074 -0.00027 0.00062 -0.00038 1.81749 1.87712 3.41082 3.17995 1.81614 1.83489 1.85065 1.81692 1.86979 1.85168 1.81658 3.46738 3.38971 3.22918 1.84980 3.20814 1.87506 1.81627 1.86073 2.18080 1.97674 2.09245 1.84278 1.85637 1.85259 1.76919 2.09239 1.82247 1.82731 2.00739 2.15238 1.86104 1.79808 1.88776 1.85943 2.12911 3.04124 2.93968 2.93494 2.92034 2.87605 2.92987 3.01617 3.07784 3.02276 3.19576 3.11177 3.15474 2.06125 -2.15923 -0.47248 1.59022 2.33592 0.03194 -1.57345 2.40575 2.00448 -0.05156 -2.08735 2.13980 -0.26298 1.63676 -2.23893 -0.33919 2.20433 -1.96128 0.04703 2.16460 -2.06804 0.18155 2.26366 -1.76994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.002852 0.000767 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.218090e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1751796200 18 18 18 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) -0.0133108329 0.000000 0.961782 0.000000 0.993308 1.567737 0.000000 4.613135 5.162052 4.064740 0.000000 1.985577 2.614062 2.330622 3.569888 0.000000 1.804979 2.484408 2.378992 5.604818 2.688633 0.000000 2.668792 3.125796 1.683117 3.342596 3.373032 3.775297 0.000000 3.276172 3.795743 2.316853 3.860102 4.070788 4.022491 0.961475 0.000000 4.103774 4.927877 4.486242 5.339690 3.034518 3.130963 5.358274 5.605435 0.000000 3.568619 4.384952 4.004789 5.609088 2.991373 2.296037 5.016628 5.209670 0.979869 0.000000 3.036549 3.602197 2.169118 2.376869 3.108325 4.089051 0.989461 1.561846 5.060634 4.897934 0.000000 4.759769 5.643961 4.997284 5.497836 3.745188 3.719767 5.638216 5.751129 0.961286 1.551890 5.288041 0.000000 2.911633 3.573147 3.103146 3.152752 0.970992 3.392944 3.811283 4.456583 2.790643 3.054412 3.307189 3.396648 0.000000 3.258472 4.020609 3.541933 3.810976 1.540907 3.190688 4.323447 4.822326 1.834505 2.244097 3.865849 2.460176 0.978881 0.000000 3.919517 4.577858 3.347491 0.961061 3.004647 4.760867 2.681959 3.139634 4.626439 4.804947 1.708661 4.768154 2.676099 3.231168 0.000000 3.457906 4.151542 3.122992 1.566519 2.159189 4.202999 2.991478 3.558262 3.834305 4.072937 2.160720 4.100747 1.697977 2.290614 0.992211 0.000000 2.770085 3.454459 3.274165 6.150237 3.303719 0.979325 4.509842 4.625607 2.755901 1.793771 4.754493 3.233563 3.829668 3.379734 5.272111 4.690643 0.000000 3.272955 3.756224 3.905077 7.037080 3.986566 1.555177 5.260623 5.383424 3.394282 2.442002 5.591932 3.911819 4.577136 4.130573 6.177971 5.569724 0.961143 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0752,1.5557,.9225;-.2678,2.1626,1.6434;-.8778,1.5461,.3374;-2.9503,-1.9356,.0138;.0326,-.402,1.2362;1.4772,1.5011,.0033;-2.2406,1.2705,-.6111;-2.2383,1.5264,-1.5379;2.354,-1.478,-.3953;2.4481,-.5114,-.525;-2.3831,.2915,-.5927;2.3947,-1.8707,-1.2718;-.0302,-1.3528,1.0496;.8005,-1.5638,.5767;-2.2719,-1.4039,-.4111;-1.4447,-1.5177,.1249;2.2684,1.2734,-.527;2.9735,1.8551,-.2299; 1.8701176 1.1584330 0.8508030 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= 204 RedAO= T EigKep= 5.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843777774605 -458.843777775 1 4.573818490426e+02 -1.659945791368e+03 4.565582957637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.56D+01 1.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.54D+00 1.87D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.25D-02 1.29D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.91D-05 7.26D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.52D-08 1.95D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.39D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.80D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.038 0.908 54.458 0.350 0.787 47.301 61.361 1.489 61.826 0.054 1.622 58.367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1193.900S Fri Sep 30 02:29:38 2022 -19.14406 -19.13339 -19.13109 -19.12059 -19.11953 -19.10705 -1.03791 -1.02419 -1.01862 -1.01010 -1.00562 -0.99027 -0.56127 -0.55065 -0.54488 -0.53494 -0.53080 -0.51728 -0.44691 -0.42028 -0.40965 -0.39564 -0.38230 -0.36100 -0.34146 -0.32983 -0.32840 -0.32015 -0.31604 -0.30401 -0.00149 0.03008 0.03835 0.05318 0.05775 0.09900 0.10658 0.11716 0.11914 0.13153 0.13984 0.14397 0.15931 0.16401 0.17567 0.18066 0.19910 0.20399 0.21445 0.21717 0.22787 0.23436 0.24109 0.24562 0.26502 0.26918 0.27600 0.27701 0.29000 0.29688 0.31774 0.32813 0.34446 0.35216 0.42376 0.44438 0.48224 0.49176 0.49837 0.50563 0.52807 0.54725 0.57617 0.58391 0.59768 0.61299 0.61610 0.64047 0.91302 0.93297 0.94204 0.95080 0.96403 0.98659 0.99053 1.00481 1.01554 1.01906 1.04033 1.05829 1.06150 1.07322 1.08325 1.08730 1.09747 1.11144 1.20760 1.23729 1.25341 1.26930 1.27101 1.28236 1.30786 1.33245 1.33837 1.35694 1.36194 1.37028 1.40111 1.40983 1.43705 1.45043 1.46518 1.51871 1.54189 1.57298 1.59395 1.61763 1.62573 1.65219 1.67816 1.73398 1.76550 1.78706 1.80369 1.82058 2.01102 2.01298 2.02065 2.02406 2.03179 2.18715 2.28386 2.28622 2.29904 2.31580 2.31753 2.38752 2.46830 2.48756 2.49403 2.49915 2.51096 2.64156 2.67664 2.69794 2.70213 2.70413 2.75086 2.78334 3.06145 3.08358 3.09143 3.09593 3.11575 3.12244 3.13328 3.14180 3.17860 3.18249 3.18786 3.23462 3.28771 3.29939 3.31261 3.31549 3.32631 3.36541 3.65719 3.68160 3.68513 3.72213 3.72703 3.75755 3.87594 3.89172 3.89387 3.90028 3.91683 3.93585 4.96228 4.97220 4.97742 4.98391 5.00473 5.02829 5.35750 5.37014 5.37685 5.39291 5.40499 5.46634 5.63744 5.64108 5.65284 5.66240 5.67707 5.71007 49.85892 49.87298 49.88097 49.89834 49.91040 49.94113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.752583 0.294467 0.437484 0.274819 0.336056 0.381878 -0.682274 0.271718 -0.659390 0.393131 0.416003 0.261221 -0.704737 0.407353 -0.696571 0.408275 -0.656957 0.270105 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.020632 0.005447 -0.005038 0.038672 -0.013476 -0.004974 -0.00000 -5.11927151e-02 1.01966750e+00 -1.95725691e-01 5.60384541e+01 9.07966043e-01 5.44583246e+01 3.49557408e-01 7.87073429e-01 4.73005369e+01 -1.9669 -0.0012 -0.0005 0.0010 2.8633 3.8599 32.9547 37.3214 55.8308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9529 37.3206 55.8303 76.9713 100.2105 166.7915 194.7849 197.7686 215.1660 242.5708 252.0763 261.2233 267.2319 298.7793 302.1643 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.194,-1.1482,.7609;-1.9667,-1.714,.8493;-1.4756,-.2374,1.0398;-1.4313,2.7057,-1.7635;-.4861,-.6573,-1.0281;.4709,-1.5782,1.3096;-1.8726,1.3814,1.2737;-1.4821,1.869,2.0045;2.5437,-.75,-.886;2.2903,-1.1066,-.0092;-1.591,1.8459,.4466;3.1993,-.0674,-.7177;-.0477,-.1268,-1.7131;.9069,-.2981,-1.5804;-.9168,2.3162,-1.0513;-.5407,1.4683,-1.4035;1.4335,-1.6803,1.4585;1.5636,-2.5657,1.8091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1751796200 18 18 18 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) -0.0133108329 0.000000 0.961782 0.000000 0.993308 1.567737 0.000000 4.613135 5.162052 4.064740 0.000000 1.985577 2.614062 2.330622 3.569888 0.000000 1.804979 2.484408 2.378992 5.604818 2.688633 0.000000 2.668792 3.125796 1.683117 3.342596 3.373032 3.775297 0.000000 3.276172 3.795743 2.316853 3.860102 4.070788 4.022491 0.961475 0.000000 4.103774 4.927877 4.486242 5.339690 3.034518 3.130963 5.358274 5.605435 0.000000 3.568619 4.384952 4.004789 5.609088 2.991373 2.296037 5.016628 5.209670 0.979869 0.000000 3.036549 3.602197 2.169118 2.376869 3.108325 4.089051 0.989461 1.561846 5.060634 4.897934 0.000000 4.759769 5.643961 4.997284 5.497836 3.745188 3.719767 5.638216 5.751129 0.961286 1.551890 5.288041 0.000000 2.911633 3.573147 3.103146 3.152752 0.970992 3.392944 3.811283 4.456583 2.790643 3.054412 3.307189 3.396648 0.000000 3.258472 4.020609 3.541933 3.810976 1.540907 3.190688 4.323447 4.822326 1.834505 2.244097 3.865849 2.460176 0.978881 0.000000 3.919517 4.577858 3.347491 0.961061 3.004647 4.760867 2.681959 3.139634 4.626439 4.804947 1.708661 4.768154 2.676099 3.231168 0.000000 3.457906 4.151542 3.122992 1.566519 2.159189 4.202999 2.991478 3.558262 3.834305 4.072937 2.160720 4.100747 1.697977 2.290614 0.992211 0.000000 2.770085 3.454459 3.274165 6.150237 3.303719 0.979325 4.509842 4.625607 2.755901 1.793771 4.754493 3.233563 3.829668 3.379734 5.272111 4.690643 0.000000 3.272955 3.756224 3.905077 7.037080 3.986566 1.555177 5.260623 5.383424 3.394282 2.442002 5.591932 3.911819 4.577136 4.130573 6.177971 5.569724 0.961143 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0752,1.5557,.9225;-.2678,2.1626,1.6434;-.8778,1.5461,.3374;-2.9503,-1.9356,.0138;.0326,-.402,1.2362;1.4772,1.5011,.0033;-2.2406,1.2705,-.6111;-2.2383,1.5264,-1.5379;2.354,-1.478,-.3953;2.4481,-.5114,-.525;-2.3831,.2915,-.5927;2.3947,-1.8707,-1.2718;-.0302,-1.3528,1.0496;.8005,-1.5638,.5767;-2.2719,-1.4039,-.4111;-1.4447,-1.5177,.1249;2.2684,1.2734,-.527;2.9735,1.8551,-.2299; 1.8701176 1.1584330 0.8508030 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= 204 RedAO= T EigKep= 5.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843777774613 -458.843777775 1 4.573818452626e+02 -1.659945790490e+03 4.565582986660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT43.600S Fri Sep 30 02:29:45 2022 -19.14406 -19.13339 -19.13109 -19.12059 -19.11953 -19.10705 -1.03791 -1.02419 -1.01862 -1.01010 -1.00562 -0.99027 -0.56127 -0.55065 -0.54488 -0.53494 -0.53080 -0.51728 -0.44691 -0.42028 -0.40965 -0.39564 -0.38230 -0.36100 -0.34146 -0.32983 -0.32840 -0.32015 -0.31604 -0.30401 -0.00149 0.03008 0.03835 0.05318 0.05775 0.09900 0.10658 0.11716 0.11914 0.13153 0.13984 0.14397 0.15931 0.16401 0.17567 0.18066 0.19910 0.20399 0.21445 0.21717 0.22787 0.23436 0.24109 0.24562 0.26502 0.26918 0.27600 0.27701 0.29000 0.29688 0.31774 0.32813 0.34446 0.35216 0.42376 0.44438 0.48224 0.49176 0.49837 0.50563 0.52807 0.54725 0.57617 0.58391 0.59768 0.61299 0.61610 0.64047 0.91302 0.93297 0.94204 0.95080 0.96403 0.98659 0.99053 1.00481 1.01554 1.01906 1.04033 1.05829 1.06150 1.07322 1.08325 1.08730 1.09747 1.11144 1.20760 1.23729 1.25341 1.26930 1.27101 1.28236 1.30786 1.33245 1.33837 1.35694 1.36194 1.37028 1.40111 1.40983 1.43705 1.45043 1.46518 1.51871 1.54189 1.57298 1.59395 1.61763 1.62573 1.65219 1.67816 1.73398 1.76550 1.78706 1.80369 1.82058 2.01102 2.01298 2.02065 2.02406 2.03179 2.18715 2.28387 2.28622 2.29904 2.31580 2.31753 2.38752 2.46830 2.48756 2.49403 2.49915 2.51096 2.64156 2.67664 2.69794 2.70213 2.70413 2.75086 2.78334 3.06145 3.08358 3.09143 3.09593 3.11575 3.12244 3.13328 3.14180 3.17860 3.18249 3.18786 3.23462 3.28771 3.29939 3.31261 3.31549 3.32631 3.36541 3.65719 3.68160 3.68513 3.72213 3.72703 3.75755 3.87594 3.89172 3.89387 3.90028 3.91683 3.93585 4.96228 4.97220 4.97742 4.98391 5.00473 5.02829 5.35750 5.37014 5.37685 5.39291 5.40500 5.46634 5.63744 5.64108 5.65284 5.66240 5.67707 5.71007 49.85892 49.87298 49.88097 49.89834 49.91040 49.94113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.752583 0.294467 0.437484 0.274820 0.336056 0.381878 -0.682274 0.271718 -0.659390 0.393131 0.416003 0.261221 -0.704737 0.407353 -0.696571 0.408275 -0.656957 0.270105 -0.00000 -0.1301 2.5917 -0.4975 2.6423 -36.9064 -35.6579 -37.4432 6.2982 -1.5435 5.6128 -0.2372 1.0113 -0.7740 6.2982 -1.5435 5.6128 1.3341 12.2450 -5.1570 1.1476 1.8609 -4.7180 -2.9300 12.4391 0.7612 18.0063 -832.0755 -475.9405 -149.9758 134.7713 -17.2937 36.3366 33.3306 4.0956 22.5632 -190.7211 -159.3929 -95.1065 1.0938 -14.7726 -35.7620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8437778 RMSD=1.606e-09 Dipole=-0.3478207,-0.2384297,0.9501699 Quadrupole=-0.2538562,3.3261281,-3.0722719,1.9989643,1.9741321,-4.7900402 PG=C01 [X(H12O6)] 0 -1.1939833648 -1.1481809768 0.7608512966 0 -1.9666776627 -1.7140020253 0.8492521322 0 -1.4756306749 -0.2373955154 1.0397877485 0 -1.431320316 2.7057054333 -1.7634785035 0 -0.4860746304 -0.6573078929 -1.0281220748 0 0.4709296031 -1.578184561 1.309585425 0 -1.8726471033 1.3814150471 1.2736970312 0 -1.4820594073 1.8690373483 2.0045184448 0 2.5436973498 -0.7499499968 -0.8859991637 0 2.2903061924 -1.1066449989 -0.0092415404 0 -1.5910138834 1.8458588133 0.446649815 0 3.1993090901 -0.0673586865 -0.7177322496 0 -0.0476863162 -0.1267604122 -1.713074667 0 0.9069040497 -0.298076753 -1.5803521782 0 -0.9168341453 2.3162108373 -1.0512727773 0 -0.5406935318 1.4683017026 -1.403482762 0 1.4334602536 -1.6803110242 1.4585243759 0 1.5635513305 -2.5657465579 1.8090607776 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.194,-1.1482,.7609;-1.9667,-1.714,.8493;-1.4756,-.2374,1.0398;-1.4313,2.7057,-1.7635;-.4861,-.6573,-1.0281;.4709,-1.5782,1.3096;-1.8726,1.3814,1.2737;-1.4821,1.869,2.0045;2.5437,-.75,-.886;2.2903,-1.1066,-.0092;-1.591,1.8459,.4466;3.1993,-.0674,-.7177;-.0477,-.1268,-1.7131;.9069,-.2981,-1.5804;-.9168,2.3162,-1.0513;-.5407,1.4683,-1.4035;1.4335,-1.6803,1.4585;1.5636,-2.5657,1.8091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.1751796200 18 18 18 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) -0.0133108329 0.000000 0.961782 0.000000 0.993308 1.567737 0.000000 4.613135 5.162052 4.064740 0.000000 1.985577 2.614062 2.330622 3.569888 0.000000 1.804979 2.484408 2.378992 5.604818 2.688633 0.000000 2.668792 3.125796 1.683117 3.342596 3.373032 3.775297 0.000000 3.276172 3.795743 2.316853 3.860102 4.070788 4.022491 0.961475 0.000000 4.103774 4.927877 4.486242 5.339690 3.034518 3.130963 5.358274 5.605435 0.000000 3.568619 4.384952 4.004789 5.609088 2.991373 2.296037 5.016628 5.209670 0.979869 0.000000 3.036549 3.602197 2.169118 2.376869 3.108325 4.089051 0.989461 1.561846 5.060634 4.897934 0.000000 4.759769 5.643961 4.997284 5.497836 3.745188 3.719767 5.638216 5.751129 0.961286 1.551890 5.288041 0.000000 2.911633 3.573147 3.103146 3.152752 0.970992 3.392944 3.811283 4.456583 2.790643 3.054412 3.307189 3.396648 0.000000 3.258472 4.020609 3.541933 3.810976 1.540907 3.190688 4.323447 4.822326 1.834505 2.244097 3.865849 2.460176 0.978881 0.000000 3.919517 4.577858 3.347491 0.961061 3.004647 4.760867 2.681959 3.139634 4.626439 4.804947 1.708661 4.768154 2.676099 3.231168 0.000000 3.457906 4.151542 3.122992 1.566519 2.159189 4.202999 2.991478 3.558262 3.834305 4.072937 2.160720 4.100747 1.697977 2.290614 0.992211 0.000000 2.770085 3.454459 3.274165 6.150237 3.303719 0.979325 4.509842 4.625607 2.755901 1.793771 4.754493 3.233563 3.829668 3.379734 5.272111 4.690643 0.000000 3.272955 3.756224 3.905077 7.037080 3.986566 1.555177 5.260623 5.383424 3.394282 2.442002 5.591932 3.911819 4.577136 4.130573 6.177971 5.569724 0.961143 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0752,1.5557,.9225;-.2678,2.1626,1.6434;-.8778,1.5461,.3374;-2.9503,-1.9356,.0138;.0326,-.402,1.2362;1.4772,1.5011,.0033;-2.2406,1.2705,-.6111;-2.2383,1.5264,-1.5379;2.354,-1.478,-.3953;2.4481,-.5114,-.525;-2.3831,.2915,-.5927;2.3947,-1.8707,-1.2718;-.0302,-1.3528,1.0496;.8005,-1.5638,.5767;-2.2719,-1.4039,-.4111;-1.4447,-1.5177,.1249;2.2684,1.2734,-.527;2.9735,1.8551,-.2299; 1.8701176 1.1584330 0.8508030 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= 204 RedAO= T EigKep= 5.12D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843777774613 -458.843777775 1 4.573818452626e+02 -1.659945790490e+03 4.565582986660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. 1 Singlet-A 7.4030 167.48 0.0186 0.000 30 31 0.69581 -458.571721282 2 Singlet-A 7.7221 160.56 0.0540 0.000 27 31 -0.12027 29 31 0.64173 29 33 -0.13738 30 32 -0.11082 3 Singlet-A 7.8301 158.34 0.0420 0.000 27 31 0.17556 28 31 0.61052 28 32 -0.15707 28 33 -0.11865 29 31 0.13732 29 32 -0.12125 4 Singlet-A 7.8580 157.78 0.0496 0.000 26 31 0.17024 27 31 0.59601 27 32 0.17120 28 31 -0.21391 5 Singlet-A 7.9588 155.78 0.0643 0.000 26 31 0.63128 26 32 -0.18603 27 31 -0.19407 27 32 0.10146 6 Singlet-A 8.1436 152.25 0.0767 0.000 25 31 0.66497 25 33 0.13987 7 Singlet-A 8.3181 149.05 0.0110 0.000 29 31 0.19419 29 33 0.18399 30 32 0.55496 30 33 -0.24833 30 35 0.13992 8 Singlet-A 8.4144 147.35 0.0148 0.000 28 31 0.10087 28 33 0.10579 29 32 0.22925 29 35 0.14799 30 32 0.35835 30 33 0.48440 9 Singlet-A 8.5337 145.29 0.0184 0.000 28 31 0.21586 28 32 0.40710 28 33 0.26875 28 35 0.23852 29 32 0.22467 29 33 0.20571 30 32 -0.12741 30 33 -0.10853 10 Singlet-A 8.6105 143.99 0.0124 0.000 28 32 0.13054 28 33 -0.12121 29 32 -0.33802 29 33 0.36910 29 35 -0.10436 30 32 -0.10856 30 33 0.39106 11 Singlet-A 8.7563 141.60 0.0076 0.000 24 31 0.31177 26 31 -0.13460 26 32 -0.29729 26 34 0.17279 27 32 0.15571 28 32 0.22692 29 32 -0.20760 29 33 -0.24872 30 34 0.11662 12 Singlet-A 8.7930 141.00 0.0076 0.000 26 31 -0.10372 26 32 0.17709 27 31 -0.20607 27 32 0.55564 27 34 0.17760 27 35 -0.16609 13 Singlet-A 8.8255 140.48 0.0120 0.000 26 31 0.14765 26 32 0.41381 26 33 0.10507 26 34 -0.17312 27 34 0.10570 28 32 0.15451 28 33 0.14104 29 32 -0.30457 29 33 -0.18992 30 35 -0.14792 14 Singlet-A 8.9070 139.20 0.0148 0.000 24 31 0.53988 26 32 0.16059 28 33 -0.17333 29 32 0.28755 15 Singlet-A 8.9593 138.39 0.0101 0.000 24 31 0.15041 28 32 -0.34880 28 33 0.26826 28 34 0.14165 28 35 0.10583 29 33 0.14026 29 34 0.13578 29 35 0.11950 30 34 0.41146 16 Singlet-A 9.0200 137.45 0.0068 0.000 24 31 -0.18048 28 32 0.23319 28 33 -0.27014 28 34 -0.14388 30 34 0.52634 17 Singlet-A 9.1140 136.04 0.0004 0.000 29 33 -0.25707 30 35 0.62348 18 Singlet-A 9.1477 135.54 0.0174 0.000 23 31 -0.10318 25 33 0.16578 25 34 -0.10349 26 33 0.16136 27 33 0.59321 27 35 -0.15497 19 Singlet-A 9.2536 133.99 0.0090 0.000 26 32 -0.12251 26 33 0.54588 26 35 0.13246 27 33 -0.18817 28 33 -0.20450 28 34 0.16850 28 35 0.11996 29 35 0.10382 20 Singlet-A 9.2637 133.84 0.0032 0.000 25 32 0.18205 25 33 -0.20142 26 33 -0.23884 27 33 0.15409 28 33 -0.29334 28 34 0.29560 28 35 0.26168 29 33 -0.11784 29 34 0.20257 29 35 0.11392 PT1303.300S Fri Sep 30 02:32:48 2022 -19.14406 -19.13339 -19.13109 -19.12059 -19.11953 -19.10705 -1.03791 -1.02419 -1.01862 -1.01010 -1.00562 -0.99027 -0.56127 -0.55065 -0.54488 -0.53494 -0.53080 -0.51728 -0.44691 -0.42028 -0.40965 -0.39564 -0.38230 -0.36100 -0.34146 -0.32983 -0.32840 -0.32015 -0.31604 -0.30401 -0.00149 0.03008 0.03835 0.05318 0.05775 0.09900 0.10658 0.11716 0.11914 0.13153 0.13984 0.14397 0.15931 0.16401 0.17567 0.18066 0.19910 0.20399 0.21445 0.21717 0.22787 0.23436 0.24109 0.24562 0.26502 0.26918 0.27600 0.27701 0.29000 0.29688 0.31774 0.32813 0.34446 0.35216 0.42376 0.44438 0.48224 0.49176 0.49837 0.50563 0.52807 0.54725 0.57617 0.58391 0.59768 0.61299 0.61610 0.64047 0.91302 0.93297 0.94204 0.95080 0.96403 0.98659 0.99053 1.00481 1.01554 1.01906 1.04033 1.05829 1.06150 1.07322 1.08325 1.08730 1.09747 1.11144 1.20760 1.23729 1.25341 1.26930 1.27101 1.28236 1.30786 1.33245 1.33837 1.35694 1.36194 1.37028 1.40111 1.40983 1.43705 1.45043 1.46518 1.51871 1.54189 1.57298 1.59395 1.61763 1.62573 1.65219 1.67816 1.73398 1.76550 1.78706 1.80369 1.82058 2.01102 2.01298 2.02065 2.02406 2.03179 2.18715 2.28387 2.28622 2.29904 2.31580 2.31753 2.38752 2.46830 2.48756 2.49403 2.49915 2.51096 2.64156 2.67664 2.69794 2.70213 2.70413 2.75086 2.78334 3.06145 3.08358 3.09143 3.09593 3.11575 3.12244 3.13328 3.14180 3.17860 3.18249 3.18786 3.23462 3.28771 3.29939 3.31261 3.31549 3.32631 3.36541 3.65719 3.68160 3.68513 3.72213 3.72703 3.75755 3.87594 3.89172 3.89387 3.90028 3.91683 3.93585 4.96228 4.97220 4.97742 4.98391 5.00473 5.02829 5.35750 5.37014 5.37685 5.39291 5.40500 5.46634 5.63744 5.64108 5.65284 5.66240 5.67707 5.71007 49.85892 49.87298 49.88097 49.89834 49.91040 49.94113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.752583 0.294467 0.437484 0.274820 0.336056 0.381878 -0.682274 0.271718 -0.659390 0.393131 0.416003 0.261221 -0.704737 0.407353 -0.696571 0.408275 -0.656957 0.270105 -0.00000 -0.1301 2.5917 -0.4975 2.6423 -36.9064 -35.6579 -37.4432 6.2982 -1.5435 5.6128 -0.2372 1.0113 -0.7740 6.2982 -1.5435 5.6128 1.3341 12.2450 -5.1570 1.1476 1.8609 -4.7180 -2.9300 12.4391 0.7612 18.0063 -832.0755 -475.9405 -149.9758 134.7713 -17.2937 36.3366 33.3306 4.0956 22.5632 -190.7211 -159.3929 -95.1065 1.0938 -14.7726 -35.7620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8437778 RMSD=1.606e-09 PG=C01 [X(H12O6)] 0 -1.1939833648 -1.1481809768 0.7608512966 0 -1.9666776627 -1.7140020253 0.8492521322 0 -1.4756306749 -0.2373955154 1.0397877485 0 -1.431320316 2.7057054333 -1.7634785035 0 -0.4860746304 -0.6573078929 -1.0281220748 0 0.4709296031 -1.578184561 1.309585425 0 -1.8726471033 1.3814150471 1.2736970312 0 -1.4820594073 1.8690373483 2.0045184448 0 2.5436973498 -0.7499499968 -0.8859991637 0 2.2903061924 -1.1066449989 -0.0092415404 0 -1.5910138834 1.8458588133 0.446649815 0 3.1993090901 -0.0673586865 -0.7177322496 0 -0.0476863162 -0.1267604122 -1.713074667 0 0.9069040497 -0.298076753 -1.5803521782 0 -0.9168341453 2.3162108373 -1.0512727773 0 -0.5406935318 1.4683017026 -1.403482762 0 1.4334602536 -1.6803110242 1.4585243759 0 1.5635513305 -2.5657465579 1.8090607776 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.194,-1.1482,.7609;-1.9667,-1.714,.8493;-1.4756,-.2374,1.0398;-1.4313,2.7057,-1.7635;-.4861,-.6573,-1.0281;.4709,-1.5782,1.3096;-1.8726,1.3814,1.2737;-1.4821,1.869,2.0045;2.5437,-.75,-.886;2.2903,-1.1066,-.0092;-1.591,1.8459,.4466;3.1993,-.0674,-.7177;-.0477,-.1268,-1.7131;.9069,-.2981,-1.5804;-.9168,2.3162,-1.0513;-.5407,1.4683,-1.4035;1.4335,-1.6803,1.4585;1.5636,-2.5657,1.8091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 287.1751796200 18 18 18 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) -0.0133108329 0.000000 0.961782 0.000000 0.993308 1.567737 0.000000 4.613135 5.162052 4.064740 0.000000 1.985577 2.614062 2.330622 3.569888 0.000000 1.804979 2.484408 2.378992 5.604818 2.688633 0.000000 2.668792 3.125796 1.683117 3.342596 3.373032 3.775297 0.000000 3.276172 3.795743 2.316853 3.860102 4.070788 4.022491 0.961475 0.000000 4.103774 4.927877 4.486242 5.339690 3.034518 3.130963 5.358274 5.605435 0.000000 3.568619 4.384952 4.004789 5.609088 2.991373 2.296037 5.016628 5.209670 0.979869 0.000000 3.036549 3.602197 2.169118 2.376869 3.108325 4.089051 0.989461 1.561846 5.060634 4.897934 0.000000 4.759769 5.643961 4.997284 5.497836 3.745188 3.719767 5.638216 5.751129 0.961286 1.551890 5.288041 0.000000 2.911633 3.573147 3.103146 3.152752 0.970992 3.392944 3.811283 4.456583 2.790643 3.054412 3.307189 3.396648 0.000000 3.258472 4.020609 3.541933 3.810976 1.540907 3.190688 4.323447 4.822326 1.834505 2.244097 3.865849 2.460176 0.978881 0.000000 3.919517 4.577858 3.347491 0.961061 3.004647 4.760867 2.681959 3.139634 4.626439 4.804947 1.708661 4.768154 2.676099 3.231168 0.000000 3.457906 4.151542 3.122992 1.566519 2.159189 4.202999 2.991478 3.558262 3.834305 4.072937 2.160720 4.100747 1.697977 2.290614 0.992211 0.000000 2.770085 3.454459 3.274165 6.150237 3.303719 0.979325 4.509842 4.625607 2.755901 1.793771 4.754493 3.233563 3.829668 3.379734 5.272111 4.690643 0.000000 3.272955 3.756224 3.905077 7.037080 3.986566 1.555177 5.260623 5.383424 3.394282 2.442002 5.591932 3.911819 4.577136 4.130573 6.177971 5.569724 0.961143 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0752,1.5557,.9225;-.2678,2.1626,1.6434;-.8778,1.5461,.3374;-2.9503,-1.9356,.0138;.0326,-.402,1.2362;1.4772,1.5011,.0033;-2.2406,1.2705,-.6111;-2.2383,1.5264,-1.5379;2.354,-1.478,-.3953;2.4481,-.5114,-.525;-2.3831,.2915,-.5927;2.3947,-1.8707,-1.2718;-.0302,-1.3528,1.0496;.8005,-1.5638,.5767;-2.2719,-1.4039,-.4111;-1.4447,-1.5177,.1249;2.2684,1.2734,-.527;2.9735,1.8551,-.2299; 1.8701176 1.1584330 0.8508030 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= 342 RedAO= T EigKep= 3.55D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.848637674292 -458.862722800922 -0.014085126630 -458.862812692582 -0.000089891660 -458.862860564602 -0.000047872020 -458.862873180088 -0.000012615485 -458.862873297585 -0.000000117497 -458.862873324743 -0.000000027158 -458.862873327602 -0.000000002859 -458.862873327649 -0.000000000047 -458.862873328 9 4.573287749966e+02 -1.660002840919e+03 4.566493238078e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT467.200S Fri Sep 30 02:33:55 2022 -19.14208 -19.13227 -19.13010 -19.11980 -19.11916 -19.10672 -1.03534 -1.02191 -1.01631 -1.00807 -1.00359 -0.98842 -0.55847 -0.54828 -0.54246 -0.53296 -0.52867 -0.51564 -0.44586 -0.41987 -0.40919 -0.39516 -0.38249 -0.36131 -0.34026 -0.32936 -0.32791 -0.31992 -0.31600 -0.30430 -0.00199 0.02938 0.03746 0.05231 0.05651 0.09791 0.10663 0.11698 0.11926 0.13056 0.13917 0.14287 0.15874 0.16282 0.17414 0.17879 0.19752 0.20225 0.21323 0.21381 0.22604 0.22976 0.23810 0.24348 0.26199 0.26569 0.27110 0.27526 0.28616 0.29462 0.31212 0.32156 0.33772 0.34156 0.40623 0.42143 0.46388 0.47110 0.47730 0.48213 0.49394 0.49897 0.52559 0.52800 0.54299 0.54953 0.55653 0.56794 0.58478 0.62510 0.63989 0.67471 0.68978 0.69550 0.70093 0.72751 0.74052 0.74192 0.75710 0.78231 0.79297 0.81277 0.82026 0.83081 0.83406 0.84113 0.85674 0.85840 0.87147 0.88517 0.89867 0.91964 0.92685 0.93648 0.94742 0.96383 0.98150 0.99361 0.99716 1.02308 1.03369 1.03594 1.05320 1.05810 1.06199 1.07467 1.09011 1.10542 1.10849 1.11781 1.12448 1.13780 1.14019 1.15288 1.17919 1.18676 1.19594 1.21202 1.21925 1.24367 1.25696 1.27636 1.29112 1.30647 1.32744 1.35184 1.36252 1.38567 1.39733 1.42379 1.45454 1.46933 1.48601 1.50585 1.52411 1.53363 1.56049 1.56248 1.56764 1.61197 1.61391 1.65314 1.66182 1.68180 1.73453 1.76581 1.79608 1.83790 1.84869 1.90270 2.00066 2.03025 2.10136 2.15321 2.18136 2.19380 2.22624 2.28616 2.67893 2.69718 2.70948 2.72025 2.73523 2.74074 2.77071 2.80138 2.81461 2.86263 2.88293 2.94506 3.04158 3.06430 3.12664 3.13835 3.16749 3.17256 3.19501 3.23737 3.25104 3.26715 3.30780 3.32211 3.32888 3.33598 3.34885 3.38497 3.38986 3.39499 3.41789 3.42996 3.43298 3.44377 3.47162 3.47580 3.50489 3.50635 3.51416 3.53189 3.56215 3.58660 3.74588 3.76457 3.77215 3.79199 3.83218 3.94837 3.98113 4.00207 4.01431 4.03538 4.03656 4.10403 4.11626 4.16162 4.17760 4.18295 4.21159 4.25334 4.29286 4.30834 4.32448 4.33707 4.35188 4.36839 4.62217 4.63114 4.63739 4.63919 4.64648 4.73360 4.80457 4.82296 4.83341 4.84363 4.86151 4.87582 5.07378 5.07770 5.09059 5.11095 5.11876 5.11990 5.12763 5.13911 5.15026 5.16540 5.18942 5.23445 5.25429 5.26534 5.27165 5.27865 5.31445 5.32333 5.34347 5.36183 5.38100 5.39096 5.40736 5.41759 5.44997 5.46346 5.47072 5.47935 5.49022 5.51647 5.52918 5.56138 5.57636 5.58137 5.58974 5.59410 5.59916 5.62123 5.65307 5.69510 5.71878 5.74003 5.77607 5.77988 5.78694 5.81446 5.83232 5.89640 6.91850 6.93327 6.94696 6.98003 6.99103 6.99195 7.01099 7.02562 7.05012 7.06538 7.07860 7.13034 14.35151 14.35550 14.36355 14.36644 14.36922 14.39454 14.39818 14.40099 14.40632 14.41671 14.42157 14.43261 14.43467 14.45104 14.46115 14.47404 14.49055 14.49560 14.65346 14.65948 14.66308 14.67045 14.67247 14.69076 15.04189 15.05144 15.05905 15.06546 15.07606 15.09895 49.98529 49.99670 50.00266 50.01365 50.02700 50.05981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.732384 0.247147 0.496958 0.234002 0.339189 0.420113 -0.701919 0.228706 -0.663788 0.438052 0.471429 0.224377 -0.743799 0.419459 -0.730578 0.487420 -0.668010 0.233629 -0.00000 -0.1350 2.4379 -0.4715 2.4868 -36.6036 -35.3412 -37.1673 5.8813 -1.4421 5.3291 -0.2329 1.0295 -0.7966 5.8813 -1.4421 5.3291 1.1392 11.1396 -5.0496 1.1295 1.6846 -4.6158 -2.8945 11.9779 0.9691 17.0007 -828.4449 -475.1401 -148.8774 130.0566 -16.2861 32.8133 31.8992 3.8743 21.7755 -188.2510 -159.1261 -93.9503 0.5697 -14.0741 -34.2491 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-032 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8628733 RMSD=8.223e-09 Dipole=-0.3301273,-0.2200668,0.8943107 Quadrupole=-0.2182471,3.1215027,-2.9032556,1.8927116,1.7919351,-4.5328229 PG=C01 [X(H12O6)] 0 -1.1939833648 -1.1481809768 0.7608512966 0 -1.9666776627 -1.7140020253 0.8492521322 0 -1.4756306749 -0.2373955154 1.0397877485 0 -1.431320316 2.7057054333 -1.7634785035 0 -0.4860746304 -0.6573078929 -1.0281220748 0 0.4709296031 -1.578184561 1.309585425 0 -1.8726471033 1.3814150471 1.2736970312 0 -1.4820594073 1.8690373483 2.0045184448 0 2.5436973498 -0.7499499968 -0.8859991637 0 2.2903061924 -1.1066449989 -0.0092415404 0 -1.5910138834 1.8458588133 0.446649815 0 3.1993090901 -0.0673586865 -0.7177322496 0 -0.0476863162 -0.1267604122 -1.713074667 0 0.9069040497 -0.298076753 -1.5803521782 0 -0.9168341453 2.3162108373 -1.0512727773 0 -0.5406935318 1.4683017026 -1.403482762 0 1.4334602536 -1.6803110242 1.4585243759 0 1.5635513305 -2.5657465579 1.8090607776