Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF22 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4126,1.0475,-2.0857;-.2364,1.7357,-1.4351;-1.254,.6696,-1.7749;3.1677,.6236,.4371;.4969,-.1856,2.1843;.1113,.6488,1.881;-.8003,-1.8206,.4778;-.1195,-1.8891,-.2048;1.3933,-.201,1.8009;-.3505,-1.3393,1.2162;2.8236,-.2476,.637;2.3742,-.5446,-.1754;1.2513,-.9675,-1.5275;1.5735,-1.3667,-2.3369;.6792,-.206,-1.7927;-2.3817,.0068,-.4073;-3.3007,-.265,-.415;-1.8389,-.7717,-.0657;-.923,1.9847,.8103;-1.6159,1.3671,.5088;-1.3713,2.6836,1.2878; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071341/Gau-7353.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071341/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF22/ #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 7H2O-solo/ CONF22 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 3 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 16 11 6 9 10 8 10 18 11 12 13 14 15 17 18 20 20 21 0.9633 0.9732 1.688 1.8924 0.9578 0.968 0.975 1.728 0.9665 0.9896 1.573 1.8446 0.9748 1.8077 0.9582 0.9887 0.9584 1.0087 1.81 0.976 0.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 8 8 10 5 5 4 4 9 12 12 14 3 3 3 17 17 18 20 16 1 1 1 3 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 16 16 16 19 20 3 15 15 16 9 10 10 10 18 18 11 7 9 12 12 14 15 15 17 18 20 18 20 20 21 19 102.7049 107.1533 102.4405 151.8701 104.8726 101.8077 102.7109 103.9601 105.5653 103.5059 164.0149 164.9413 112.7873 105.5921 100.1462 121.3578 112.3245 106.7937 131.6816 101.2129 81.3971 107.4459 128.5277 100.4227 106.4615 158.8036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 11 1 7 11 1 7 12 15 18 12 15 18 13 13 16 13 13 16 6 5 6 6 5 6 -1 -1 -1 -2 -2 -2 168.8357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.31 172.3243 179.3428 176.076 174.654 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 2 15 2 2 3 3 1 1 1 6 10 6 9 8 18 8 8 8 10 10 10 5 5 4 4 9 9 3 17 18 21 1 1 1 1 1 1 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 9 9 11 11 11 11 16 16 16 19 3 3 13 13 13 13 16 16 16 9 9 10 10 10 10 16 16 16 16 16 16 11 11 13 13 13 13 20 20 20 20 16 16 12 14 12 14 17 18 20 11 11 7 7 5 5 3 17 20 3 17 20 4 12 14 15 14 15 19 19 19 16 -45.4394 65.6201 -4.0165 -141.9408 -110.6882 111.3876 173.8007 -60.3435 38.6625 -64.7186 41.3591 40.5916 -67.8272 57.5066 -52.6188 -13.2281 128.4685 -95.2725 94.3011 -124.0022 12.2568 95.821 -15.9781 84.282 -44.7502 -160.8191 70.1487 -37.9142 -175.5819 61.998 167.4149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 394.9313578229 21 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= 238 RedAO= T EigKep= 3.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00293 0.00315 0.00487 0.00570 0.00686 0.00911 0.01207 0.01408 0.01734 0.02041 0.02268 0.02410 0.02908 0.03369 0.03672 0.04534 0.04645 0.05028 0.05518 0.05912 0.06168 0.06445 0.06557 0.07202 0.07609 0.08031 0.09082 0.09938 0.10678 0.11260 0.11512 0.12532 0.13074 0.13784 0.14640 0.14756 0.15322 0.16323 0.18695 0.20941 0.26556 0.45554 0.47776 0.49046 0.51456 0.52151 0.52451 0.53173 0.53865 0.54364 0.54630 0.55893 0.55979 0.56099 0.58154 1.84631 -1.81149277e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.83289 1.83994 3.22397 3.68593 1.81521 1.83437 1.84265 3.35757 1.83461 1.86518 3.07404 3.51296 1.84649 3.45241 1.81738 1.87406 1.81634 1.89911 3.46145 1.85194 1.81722 1.78389 1.93110 1.84560 2.57347 1.84364 1.80114 1.80185 1.81340 1.90191 1.81106 2.79399 2.85611 2.28453 1.86539 1.82994 2.14961 1.91055 1.86863 2.33910 1.69323 1.37621 1.87838 2.26864 1.78218 1.86810 2.67541 2.88925 2.98618 2.97102 3.20941 3.05619 3.01920 -0.73911 1.28260 -0.20281 -2.62724 -2.08867 1.77008 3.09766 -1.04060 0.72260 -1.55021 0.33513 0.62406 -1.29312 1.06615 -0.92211 -0.27859 2.18799 -1.65686 1.61014 -2.20648 0.23187 2.45813 0.20969 0.90166 -1.35549 -2.94322 1.08282 -0.64200 -3.07473 1.01392 2.86078 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00005 0.00002 -0.00047 0.00056 0.00002 -0.00002 0.00001 0.00049 0.00003 -0.00006 0.00016 -0.00007 0.00003 0.00000 -0.00001 0.00006 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00003 -0.00006 0.00011 -0.00001 0.00010 0.00022 0.00001 -0.00007 -0.00012 -0.00044 -0.00059 0.00067 0.00035 -0.00002 0.00007 -0.00034 -0.00015 0.00015 0.00065 -0.00003 -0.00056 -0.00007 -0.00010 0.00005 -0.00000 0.00089 0.00047 -0.00002 -0.00000 -0.00011 0.00021 0.00015 -0.00047 -0.00049 0.00039 0.00097 0.00032 0.00089 0.00019 0.00055 0.00055 -0.00038 -0.00010 -0.00086 -0.00105 0.00069 0.00102 -0.00025 0.00053 0.00031 -0.00052 0.00026 0.00004 0.00056 0.00014 -0.00133 -0.00095 -0.00070 -0.00032 -0.00093 -0.00122 -0.00109 0.00073 0.00003 -0.00001 -0.00004 0.00039 -0.00000 0.00001 -0.00001 -0.00024 0.00002 0.00004 0.00015 0.00023 0.00002 -0.00027 0.00002 0.00003 0.00001 0.00001 -0.00032 0.00006 0.00002 -0.00009 0.00019 0.00005 0.00006 0.00002 0.00008 0.00012 -0.00005 0.00011 0.00025 0.00005 -0.00030 0.00030 0.00017 -0.00008 0.00018 -0.00014 0.00003 0.00014 -0.00023 -0.00003 0.00005 -0.00001 0.00001 0.00003 -0.00034 -0.00015 0.00025 -0.00008 -0.00055 -0.00016 -0.00007 0.00017 0.00036 -0.00013 -0.00030 -0.00014 -0.00031 -0.00013 -0.00022 -0.00018 -0.00010 0.00004 0.00004 -0.00004 0.00008 -0.00012 -0.00010 -0.00008 -0.00004 -0.00003 -0.00002 0.00002 0.00011 -0.00038 -0.00049 -0.00036 -0.00019 -0.00006 0.00022 0.00005 -0.00003 -0.00026 0.00007 0.00000 -0.00051 0.00095 0.00001 -0.00000 0.00001 0.00024 0.00004 -0.00001 0.00031 0.00017 0.00005 -0.00026 0.00001 0.00010 0.00001 0.00000 -0.00031 0.00007 0.00002 -0.00006 0.00013 0.00016 0.00005 0.00012 0.00030 0.00013 -0.00012 -0.00002 -0.00019 -0.00054 0.00037 0.00065 0.00015 -0.00001 -0.00016 -0.00029 0.00019 0.00079 -0.00026 -0.00059 -0.00001 -0.00011 0.00005 0.00003 0.00055 0.00032 0.00023 -0.00008 -0.00066 0.00005 0.00008 -0.00030 -0.00013 0.00026 0.00067 0.00018 0.00058 0.00006 0.00032 0.00037 -0.00048 -0.00006 -0.00081 -0.00109 0.00077 0.00091 -0.00034 0.00045 0.00028 -0.00056 0.00024 0.00006 0.00067 -0.00025 -0.00183 -0.00131 -0.00089 -0.00038 -0.00071 -0.00117 -0.00111 0.00048 1.83297 1.83994 3.22346 3.68688 1.81522 1.83437 1.84266 3.35781 1.83465 1.86516 3.07435 3.51313 1.84654 3.45215 1.81739 1.87415 1.81635 1.89911 3.46114 1.85200 1.81724 1.78383 1.93123 1.84576 2.57352 1.84376 1.80144 1.80198 1.81329 1.90190 1.81088 2.79346 2.85648 2.28518 1.86554 1.82993 2.14945 1.91026 1.86881 2.33988 1.69296 1.37562 1.87836 2.26853 1.78224 1.86813 2.67596 2.88956 2.98640 2.97094 3.20875 3.05624 3.01928 -0.73941 1.28247 -0.20254 -2.62657 -2.08850 1.77066 3.09772 -1.04028 0.72297 -1.55069 0.33507 0.62325 -1.29421 1.06692 -0.92121 -0.27893 2.18844 -1.65658 1.60958 -2.20624 0.23193 2.45880 0.20944 0.89984 -1.35680 -2.94410 1.08244 -0.64271 -3.07590 1.01280 2.86126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.001391 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.627261e-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 1 1 1 3 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 16 11 6 9 10 8 10 18 11 12 13 14 15 17 18 20 20 21 0.9699 0.9737 1.7061 1.9505 0.9606 0.9707 0.9751 1.7768 0.9708 0.987 1.6267 1.859 0.9771 1.8269 0.9617 0.9917 0.9612 1.005 1.8317 0.98 0.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 8 8 10 5 5 4 4 9 12 12 14 3 3 3 17 17 18 20 16 1 1 1 3 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 16 16 16 19 20 3 15 15 16 9 10 10 10 18 18 11 7 9 12 12 14 15 15 17 18 20 18 20 20 21 19 102.2094 110.6439 105.7451 147.4492 105.6326 103.1979 103.2384 103.9004 108.9716 103.7664 160.084 163.6432 130.8938 106.8787 104.848 123.1636 109.4666 107.0644 134.0205 97.0147 78.8513 107.623 129.9835 102.1117 107.0341 153.2898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 11 1 7 11 1 12 15 18 12 15 13 13 16 13 13 6 5 6 6 5 -1 -1 -1 -2 -2 165.5417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0952 170.2272 183.8857 175.1068 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 2 15 2 2 3 3 1 1 1 6 10 6 9 8 18 8 8 8 10 10 10 5 5 4 4 9 9 3 17 18 1 1 1 1 1 1 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 9 9 11 11 11 11 16 16 16 3 3 13 13 13 13 16 16 16 9 9 10 10 10 10 16 16 16 16 16 16 11 11 13 13 13 13 20 20 20 16 16 12 14 12 14 17 18 20 11 11 7 7 5 5 3 17 20 3 17 20 4 12 14 15 14 15 19 19 19 -42.3478 73.4875 -11.6199 -150.53 -119.6721 101.4179 177.4826 -59.6221 41.4017 -88.8205 19.2017 35.7563 -74.0904 61.0858 -52.8332 -15.9619 125.3623 -94.9309 92.254 -126.4217 13.2851 140.8404 12.0145 51.6614 -77.6636 -168.6338 62.0412 -36.7838 -176.169 58.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187032206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4126,1.0475,-2.0857;-.2364,1.7357,-1.4351;-1.254,.6696,-1.7749;3.1677,.6236,.4371;.4969,-.1856,2.1843;.1113,.6488,1.881;-.8003,-1.8206,.4778;-.1195,-1.8891,-.2048;1.3933,-.201,1.8009;-.3505,-1.3393,1.2162;2.8235,-.2476,.637;2.3742,-.5446,-.1754;1.2513,-.9675,-1.5275;1.5735,-1.3667,-2.3369;.6792,-.206,-1.7927;-2.3817,.0068,-.4074;-3.3007,-.265,-.415;-1.8389,-.7717,-.0657;-.923,1.9847,.8103;-1.6159,1.3671,.5088;-1.3713,2.6836,1.2878; 0.000000 0.963317 0.000000 0.973248 1.512474 0.000000 4.400379 4.041033 4.944357 0.000000 4.536563 4.162836 4.412724 3.292510 0.000000 4.020987 3.507008 3.902594 3.380465 0.967957 0.000000 3.866277 4.077387 3.388515 4.660596 2.695908 2.982951 0.000000 3.499641 3.829737 3.209294 4.187045 2.998222 3.293154 0.966539 0.000000 4.463795 4.108311 4.533447 2.385060 0.975018 1.540156 3.030754 3.026687 0.000000 4.074679 4.061785 3.714657 4.103373 1.728040 2.146534 0.989563 1.541075 2.162922 0.000000 4.423064 4.194108 4.825452 0.957843 2.794816 3.115707 3.953723 3.473382 1.844571 3.406114 0.000000 3.735027 3.688057 4.146852 1.539330 3.036637 3.282390 3.483172 2.833189 2.232953 3.161024 0.974761 0.000000 2.672163 3.086914 3.002967 3.172363 3.867531 3.940856 2.993079 2.116161 3.418473 3.198765 2.770436 1.807725 0.000000 3.136255 3.703199 3.529423 3.767998 4.795245 4.898043 3.709889 2.772118 4.302583 4.040614 3.414520 2.447208 0.958211 0.000000 1.687976 2.176324 2.122330 3.442785 3.981167 3.814363 3.154572 2.447910 3.663814 3.376095 3.240874 2.367088 0.988669 1.563030 0.000000 2.788726 2.940729 1.892428 5.647086 3.878123 3.444363 2.573686 2.958586 4.378325 2.928069 5.315064 4.793363 3.924641 4.610072 3.366546 0.000000 3.585348 3.799174 2.629061 6.584541 4.602635 4.212863 3.077177 3.578004 5.191092 3.538148 6.213961 5.686824 4.738356 5.353939 4.212038 0.958390 0.000000 3.069887 3.275773 2.311078 5.221678 3.295694 3.100076 1.573005 2.055355 3.775783 2.044664 4.744131 4.220647 3.424167 4.142060 3.105420 1.008676 1.586060 0.000000 3.086301 2.361155 2.919266 4.327317 2.935035 2.000232 3.821824 4.084433 3.335206 3.397276 4.364603 4.270866 4.348354 5.231487 3.760507 2.742738 3.495166 3.033805 0.000000 2.877688 2.411983 2.415066 4.841608 3.111640 2.319965 3.290545 3.653945 3.630922 3.070195 4.725734 4.477010 4.221090 5.073770 3.610921 1.809968 2.521013 2.225752 0.976003 0.000000 3.869878 3.098485 3.667384 5.056687 3.539240 2.586554 4.611915 4.970331 4.028248 4.150940 5.158708 5.156630 5.304164 6.181766 4.695031 3.325543 3.913557 3.740193 0.957817 1.549130 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1023,1.798,-1.0741;1.0047,1.0851,-1.7146;1.7189,1.4185,-.4237;-2.8789,-.0178,-1.5389;-.9618,-2.0246,.2326;-.2996,-1.9212,-.4658;.1248,-.3157,2.0122;-.3953,.4699,1.7966;-1.7286,-1.5042,-.0706;-.306,-1.0379,1.4906;-2.8476,-.1323,-.5884;-2.3492,.6334,-.2486;-1.148,1.8361,.3665;-1.402,2.739,.5627;-.3398,1.8837,-.201;2.3094,.0074,.6904;3.0933,-.0908,1.2331;1.5085,-.1168,1.2908;1.2684,-1.2525,-1.5122;1.8,-.974,-.7425;1.7935,-1.899,-1.9851; 1.3299731 1.0240291 0.8975224 -19.14369 -19.14357 -19.14080 -19.13993 -19.12603 -19.11809 -19.10692 -1.04585 -1.03706 -1.02782 -1.02639 -1.01667 -1.00839 -0.99199 -0.56943 -0.56047 -0.55270 -0.54314 -0.54266 -0.52733 -0.52007 -0.45136 -0.43164 -0.42234 -0.40773 -0.39830 -0.39212 -0.37138 -0.34358 -0.34180 -0.33902 -0.33577 -0.32185 -0.31917 -0.30211 -0.01000 0.01967 0.03350 0.04744 0.06186 0.08031 0.10074 0.10531 0.11089 0.11497 0.13485 0.14313 0.14813 0.15697 0.16210 0.16664 0.17427 0.18419 0.19086 0.19999 0.20108 0.21058 0.22696 0.23515 0.23733 0.24463 0.24534 0.25469 0.25831 0.26664 0.27175 0.27954 0.28839 0.29614 0.30684 0.33079 0.35177 0.38832 0.41029 0.41637 0.44896 0.46797 0.49844 0.50592 0.51329 0.52581 0.53341 0.54180 0.55820 0.57881 0.58225 0.60468 0.60916 0.62344 0.64297 0.66039 0.89885 0.93110 0.93554 0.94877 0.95424 0.96944 0.98035 0.99749 1.00281 1.01705 1.02247 1.02710 1.03177 1.04333 1.05670 1.07038 1.07427 1.08108 1.08963 1.10535 1.15037 1.20416 1.21557 1.25307 1.27228 1.27566 1.28806 1.30264 1.31357 1.31580 1.33831 1.36335 1.37953 1.39360 1.41994 1.43156 1.45446 1.47168 1.48435 1.51133 1.53423 1.55291 1.56976 1.58759 1.60376 1.62166 1.64221 1.67223 1.68146 1.72405 1.73621 1.76293 1.78642 1.79457 1.80728 1.83225 2.01122 2.01706 2.02454 2.04323 2.04975 2.13137 2.17721 2.19738 2.26716 2.30972 2.34236 2.37115 2.38361 2.44927 2.47439 2.48587 2.50509 2.53521 2.63293 2.64936 2.65714 2.67668 2.69408 2.75129 2.75954 2.78027 2.81720 2.86999 3.03999 3.06813 3.07317 3.09477 3.10133 3.11878 3.12290 3.13125 3.13596 3.14144 3.17546 3.17833 3.19253 3.23054 3.28450 3.29884 3.31101 3.32039 3.35376 3.35455 3.37993 3.64122 3.66022 3.68410 3.70350 3.73726 3.74767 3.78806 3.87992 3.89266 3.89737 3.91232 3.92729 3.93263 3.96240 4.98212 4.98713 4.98771 4.99903 5.01007 5.02387 5.05380 5.35950 5.37894 5.38564 5.40899 5.43940 5.45935 5.48581 5.61931 5.64402 5.66100 5.67235 5.67911 5.70145 5.72203 49.87039 49.88432 49.89820 49.91279 49.92696 49.93166 49.96688 1-A. 2.7527 1.7567 -2.1598 3.9151 -42.8205 -47.7814 -46.2792 -11.1493 4.2689 7.6864 2.8066 -2.1544 -0.6522 -11.1493 4.2689 7.6864 51.9805 21.8510 -25.6297 -0.9052 -1.7321 -0.7457 -0.8040 -3.5041 0.4327 6.0370 -798.0381 -543.3615 -414.8399 -44.0208 56.2388 -91.5537 63.9068 11.9875 26.7578 -210.6807 -141.1785 -148.6452 22.3272 -10.9376 -22.6044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3874,1.081,-1.8887;-.2783,1.6927,-1.1439;-1.2631,.6942,-1.7108;3.5971,.2513,.4354;.4919,-.0437,2.1306;.0844,.7777,1.8118;-.7267,-1.7912,.4108;-.0388,-1.8263,-.2734;1.4043,-.035,1.7869;-.3002,-1.2964,1.1507;2.8434,-.3073,.6421;2.4404,-.5665,-.2095;1.2836,-.9979,-1.5561;1.5677,-1.3812,-2.3911;.7213,-.2106,-1.7736;-2.4993,-.0395,-.3924;-3.4024,-.366,-.4328;-1.9153,-.7974,-.085;-1.0747,1.9871,.7848;-1.8014,1.3816,.5288;-1.4803,2.7562,1.1956; 0.000000 0.969925 0.000000 0.973654 1.512680 0.000000 4.686793 4.426099 5.331334 0.000000 4.265262 3.785580 4.287217 3.550053 0.000000 3.742687 3.115261 3.772379 3.809192 0.970708 0.000000 3.694847 3.841314 3.311442 4.781941 2.737957 3.036391 0.000000 3.344166 3.633059 3.149304 4.247134 3.039502 3.338248 0.970835 0.000000 4.238578 3.795503 4.458730 2.591623 0.975090 1.550224 3.085289 3.088057 0.000000 3.859676 3.768336 3.616258 4.253848 1.776750 2.210581 0.987008 1.541785 2.213851 0.000000 4.332519 4.115237 4.837597 0.960567 2.795556 3.187086 3.873124 3.384169 1.858980 3.334544 0.000000 3.678417 3.656321 4.190353 1.556435 3.089702 3.382746 3.451825 2.781666 2.311174 3.145410 0.977121 0.000000 2.687922 3.138305 3.061485 3.298290 3.889618 3.991637 2.922167 2.019982 3.480993 3.150237 2.782443 1.826938 0.000000 3.183943 3.796336 3.575392 3.843504 4.836572 4.952279 3.644593 2.695161 4.392578 4.005070 3.461357 2.486939 0.961716 0.000000 1.706050 2.240123 2.181770 3.655600 3.914529 3.773224 3.060485 2.332218 3.629704 3.282368 3.216938 2.351335 0.991708 1.571028 0.000000 2.820301 2.915170 1.950512 6.159168 3.913148 3.493124 2.618321 3.043209 4.470761 2.965980 5.448553 4.971112 4.072205 4.726029 3.508407 0.000000 3.647376 3.808423 2.708124 7.080076 4.673349 4.301624 3.146816 3.670473 5.304834 3.605134 6.337948 5.850551 4.860045 5.437661 4.338994 0.961165 0.000000 3.019236 3.162549 2.300700 5.635288 3.357288 3.174502 1.626710 2.148381 3.886523 2.093921 4.838832 4.363597 3.526631 4.217851 3.185468 1.004964 1.587032 0.000000 2.905279 2.107322 2.816902 4.996039 2.896450 1.964940 3.812688 4.090900 3.352422 3.393403 4.542754 4.457090 4.466739 5.330502 3.821101 2.742748 3.526728 3.035909 0.000000 2.816721 2.283609 2.403757 5.516343 3.139457 2.359470 3.351911 3.747164 3.723751 3.132392 4.943693 4.725833 4.418856 5.245007 3.768318 1.831718 2.557658 2.266630 0.980002 0.000000 3.676045 2.837114 3.570155 5.712448 3.550029 2.596620 4.675707 5.023488 4.057259 4.221120 5.327875 5.327916 5.413347 6.266811 4.739718 3.372847 4.011704 3.802238 0.961631 1.561177 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8743,1.506,-1.3532;.8751,.6228,-1.7543;1.5697,1.4255,-.6765;-3.3987,-.4173,-1.2613;-.7228,-2.0242,.4299;-.0566,-1.9543,-.2726;.0913,.0894,1.9682;-.4989,.7697,1.6058;-1.5489,-1.6787,.0439;-.2433,-.7504,1.572;-2.8735,-.4753,-.4592;-2.4788,.4067,-.3142;-1.3684,1.7972,.0996;-1.664,2.7113,.144;-.5762,1.7762,-.4966;2.3821,.3391,.725;3.1448,.4509,1.2991;1.5686,.266,1.3106;1.5138,-1.3269,-1.2733;2.0485,-.927,-.556;2.0853,-1.9432,-1.7405; 1.3929480 0.9954845 0.8839633 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.08298868e+00 6.91143842e-01 -8.49725379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001289232 -0.001515281 -0.001212230 0.000327747 0.003741018 0.002627441 -0.003004102 -0.000435964 0.000753423 0.002703665 0.003096099 -0.000894737 -0.001685177 -0.002035867 0.001383080 -0.000686086 0.003639205 -0.000654802 -0.000995207 -0.000737242 0.000534658 0.003050011 -0.000543939 -0.002206281 0.002704926 0.000336121 -0.000043432 0.000708580 -0.000813149 0.000941630 -0.001043665 -0.001939595 0.003794934 -0.000940173 -0.000568785 -0.003096097 -0.000398346 -0.002076630 0.004591336 0.001378652 -0.001582211 -0.003114428 -0.000709471 0.001209941 -0.002035628 0.001532395 0.002490725 -0.000868403 -0.003032390 -0.000546466 -0.000290060 -0.001073384 -0.001352256 0.000389360 0.004875430 -0.002380296 -0.000874758 -0.003484559 -0.001273697 -0.001502632 -0.001518080 0.003288271 0.001777627 0.004875430 0.002043378 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323828946598 -535.323831168417 -0.000002221819 -535.323831157941 0.000000010476 -535.323831202831 -0.000000044890 -535.323831203800 -0.000000000968 -535.323831203837 -0.000000000037 -535.323831203855 -0.000000000019 -535.323831204 7 5.336067680924e+02 -2.055826013666e+03 5.921730079073e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT4171.800S Mon Apr 24 06:28:10 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 O H H H O H O H H H O H O H H O H H O H H -0.577711 0.279049 0.336174 0.258187 -0.704272 0.348147 -0.670943 0.319245 0.394755 0.388317 -0.650881 0.391240 -0.775027 0.300332 0.433274 -0.816971 0.321037 0.444456 -0.679027 0.371545 0.289076 -0.00000 -19.14684 -19.14320 -19.13920 -19.13307 -19.12495 -19.11111 -19.10165 -1.04228 -1.03451 -1.02474 -1.01932 -1.01254 -1.00114 -0.98572 -0.56874 -0.55865 -0.55078 -0.54248 -0.53446 -0.51906 -0.51602 -0.44554 -0.43087 -0.42110 -0.40162 -0.39700 -0.38568 -0.36273 -0.34129 -0.34043 -0.33937 -0.32961 -0.31970 -0.31348 -0.29649 -0.00692 0.01904 0.03455 0.04720 0.07105 0.08111 0.09894 0.10875 0.11325 0.11740 0.13812 0.14080 0.15135 0.16212 0.16482 0.16787 0.17946 0.18646 0.19715 0.20226 0.20862 0.21430 0.22718 0.23016 0.23266 0.24297 0.24960 0.25665 0.26088 0.26709 0.28120 0.28368 0.28748 0.29016 0.31229 0.31544 0.32799 0.39466 0.40579 0.43472 0.44599 0.45704 0.49805 0.51015 0.51696 0.52590 0.54065 0.54577 0.55756 0.57651 0.58449 0.60638 0.61400 0.62790 0.64167 0.65505 0.90344 0.92094 0.93594 0.94716 0.95756 0.97119 0.98019 0.99640 1.00317 1.01393 1.02461 1.03987 1.04539 1.04955 1.05411 1.06304 1.07080 1.08240 1.08907 1.10672 1.14280 1.20723 1.23126 1.24252 1.27140 1.28519 1.30855 1.31907 1.32982 1.33121 1.33547 1.36438 1.37757 1.39251 1.41736 1.43712 1.46095 1.46558 1.47262 1.50134 1.52993 1.55317 1.57138 1.58423 1.59446 1.62608 1.64186 1.68328 1.69526 1.73313 1.74760 1.77290 1.78929 1.81136 1.81870 1.84661 2.00610 2.01747 2.02392 2.04314 2.09161 2.15819 2.18152 2.19538 2.28828 2.29288 2.31094 2.35631 2.36110 2.42416 2.44883 2.47087 2.47375 2.50484 2.60418 2.63092 2.65411 2.67340 2.68735 2.72813 2.75328 2.77947 2.81429 2.85482 3.04366 3.06577 3.07535 3.09379 3.10887 3.12206 3.12803 3.13477 3.14347 3.14571 3.17457 3.18411 3.20499 3.22701 3.28395 3.29292 3.30417 3.31879 3.34821 3.36017 3.38856 3.64780 3.66930 3.68592 3.71036 3.73340 3.74412 3.77548 3.88668 3.89238 3.90015 3.90968 3.92823 3.93191 3.96736 4.97035 4.98426 4.98475 4.99372 5.00475 5.04336 5.05562 5.34909 5.37231 5.39756 5.40704 5.44139 5.45503 5.47252 5.61708 5.62928 5.64550 5.65916 5.67203 5.68870 5.70878 49.87168 49.87584 49.89459 49.90206 49.92572 49.93472 49.96714 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 O H H H O H O H H H O H O H H O H H O H H -0.575939 0.294420 0.315675 0.275090 -0.680064 0.346961 -0.670080 0.331284 0.373962 0.365026 -0.665278 0.379535 -0.757384 0.304408 0.422374 -0.788236 0.326465 0.426162 -0.680623 0.358287 0.297953 -0.00000 7.61301349e-01 7.41509240e-01 -9.88665319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9350 1.8847 -2.5129 3.6894 -34.6388 -46.2538 -49.5545 -9.5264 6.5043 8.1475 8.8436 -2.7714 -6.0721 -9.5264 6.5043 8.1475 26.5574 27.2854 -18.3676 -0.4416 2.6129 -10.9902 1.6486 -9.5542 -4.3784 7.8808 -702.9109 -499.6509 -418.5413 -32.6171 98.0167 -82.1661 51.9292 16.1641 26.3021 -192.6258 -144.1947 -154.2477 37.8181 -6.8466 -15.8716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3238312 2.626E-9 2.19E-5 8.5525803,-1.7205847,-6.8319956,-0.921785,-4.5077351,7.8491725 C01[X(H14O7)] -0.3935967 0.924316 -1.0476623 0.000020948 -0.000030810 -0.000037770 -0.000012138 0.000017143 0.000018033 0.000031814 0.000015169 0.000031298 0.000013564 0.000001525 0.000013032 -0.000017969 0.000003984 -0.000045699 -0.000004431 0.000007654 0.000009496 -0.000041295 0.000006324 -0.000000857 0.000021075 0.000001155 -0.000000828 0.000002573 -0.000022697 0.000029343 0.000037859 -0.000009597 0.000030725 0.000028383 0.000028208 -0.000019088 -0.000046291 -0.000021996 -0.000009605 0.000020619 -0.000019348 -0.000000552 0.000005001 -0.000009890 -0.000005119 -0.000017283 0.000037595 0.000005019 -0.000041597 0.000006352 -0.000013932 -0.000007877 0.000002872 0.000023801 0.000014226 -0.000000878 -0.000007257 0.000028004 0.000017775 0.000007078 -0.000033551 -0.000041997 -0.000031449 -0.000001634 0.000011457 0.000004331 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3874,1.081,-1.8887;-.2783,1.6927,-1.1439;-1.2631,.6942,-1.7108;3.5971,.2513,.4354;.4919,-.0437,2.1306;.0844,.7777,1.8118;-.7267,-1.7912,.4108;-.0388,-1.8263,-.2734;1.4043,-.035,1.7869;-.3002,-1.2964,1.1507;2.8434,-.3073,.6421;2.4404,-.5665,-.2095;1.2836,-.9979,-1.5561;1.5677,-1.3812,-2.3911;.7213,-.2106,-1.7736;-2.4993,-.0395,-.3924;-3.4024,-.366,-.4328;-1.9153,-.7974,-.085;-1.0747,1.9871,.7848;-1.8014,1.3816,.5288;-1.4803,2.7562,1.1956; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF22 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3874,1.081,-1.8887;-.2783,1.6927,-1.1439;-1.2631,.6942,-1.7108;3.5971,.2513,.4354;.4919,-.0437,2.1306;.0844,.7777,1.8118;-.7267,-1.7912,.4108;-.0388,-1.8263,-.2734;1.4043,-.035,1.7869;-.3002,-1.2964,1.1507;2.8434,-.3073,.6421;2.4404,-.5665,-.2095;1.2836,-.9979,-1.5561;1.5677,-1.3812,-2.3911;.7213,-.2106,-1.7736;-2.4993,-.0395,-.3924;-3.4024,-.366,-.4328;-1.9153,-.7974,-.085;-1.0747,1.9871,.7848;-1.8014,1.3816,.5288;-1.4803,2.7562,1.1956; Optimization 7H2O-solo/ CONF22 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF22/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 1 1 1 3 4 5 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 15 16 11 6 9 10 8 10 18 11 12 13 14 15 17 18 20 20 21 0.9699 0.9737 1.7061 1.9505 0.9606 0.9707 0.9751 1.7768 0.9708 0.987 1.6267 1.859 0.9771 1.8269 0.9617 0.9917 0.9612 1.005 1.8317 0.98 0.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 8 8 10 5 5 4 4 9 12 12 14 3 3 3 17 17 18 20 16 1 1 1 3 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 16 16 16 19 20 3 15 15 16 9 10 10 10 18 18 11 7 9 12 12 14 15 15 17 18 20 18 20 20 21 19 102.2094 110.6439 105.7451 147.4492 105.6326 103.1979 103.2384 103.9004 108.9716 103.7664 160.084 163.6432 130.8938 106.8787 104.848 123.1636 109.4666 107.0644 134.0205 97.0147 78.8513 107.623 129.9835 102.1117 107.0341 153.2898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 11 1 7 11 1 7 12 15 18 12 15 18 13 13 16 13 13 16 6 5 6 6 5 6 -1 -1 -1 -2 -2 -2 165.5417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0952 170.2272 183.8857 175.1068 172.9874 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 2 15 2 2 3 3 1 1 1 6 10 6 9 8 18 8 8 8 10 10 10 5 5 4 4 9 9 3 17 18 21 1 1 1 1 1 1 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 9 9 11 11 11 11 16 16 16 19 3 3 13 13 13 13 16 16 16 9 9 10 10 10 10 16 16 16 16 16 16 11 11 13 13 13 13 20 20 20 20 16 16 12 14 12 14 17 18 20 11 11 7 7 5 5 3 17 20 3 17 20 4 12 14 15 14 15 19 19 19 16 -42.3478 73.4875 -11.6199 -150.53 -119.6721 101.4179 177.4826 -59.6221 41.4017 -88.8205 19.2017 35.7563 -74.0904 61.0858 -52.8332 -15.9619 125.3623 -94.9309 92.254 -126.4217 13.2851 140.8404 12.0145 51.6614 -77.6636 -168.6338 62.0412 -36.7838 -176.169 58.0932 163.9109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00067 0.00106 0.00125 0.00147 0.00222 0.00276 0.00344 0.00500 0.00690 0.00782 0.00817 0.00999 0.01035 0.01227 0.01283 0.01392 0.01417 0.01592 0.01820 0.01886 0.01962 0.02081 0.02280 0.02368 0.02491 0.02546 0.02878 0.03240 0.03525 0.04046 0.04394 0.05641 0.06392 0.07361 0.07884 0.08569 0.09187 0.11333 0.13134 0.14054 0.16013 0.37371 0.42634 0.44776 0.47343 0.48057 0.48173 0.49219 0.49688 0.50073 0.50748 0.53517 0.54160 0.54304 0.54505 0.54947 Angle between quadratic step and forces= 68.77 degrees. 1 2 3 0.00127957 0.00000272 0.00000000 0.00000465 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.83289 1.83994 3.22397 3.68593 1.81521 1.83437 1.84265 3.35757 1.83461 1.86518 3.07404 3.51296 1.84649 3.45241 1.81738 1.87406 1.81634 1.89911 3.46145 1.85194 1.81722 1.78389 1.93110 1.84560 2.57347 1.84364 1.80114 1.80185 1.81340 1.90191 1.81106 2.79399 2.85611 2.28453 1.86539 1.82994 2.14961 1.91055 1.86863 2.33910 1.69323 1.37621 1.87838 2.26864 1.78218 1.86810 2.67541 2.88925 2.98618 2.97102 3.20941 3.05619 3.01920 -0.73911 1.28260 -0.20281 -2.62724 -2.08867 1.77008 3.09766 -1.04060 0.72260 -1.55021 0.33513 0.62406 -1.29312 1.06615 -0.92211 -0.27859 2.18799 -1.65686 1.61014 -2.20648 0.23187 2.45813 0.20969 0.90166 -1.35549 -2.94322 1.08282 -0.64200 -3.07473 1.01392 2.86078 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00011 -0.00069 0.00286 -0.00001 0.00001 -0.00006 -0.00107 0.00002 0.00009 0.00015 0.00129 0.00008 -0.00094 0.00001 0.00009 0.00000 0.00002 -0.00206 0.00022 0.00001 -0.00015 0.00070 0.00029 -0.00019 0.00014 0.00061 0.00114 -0.00014 0.00055 0.00044 -0.00147 -0.00041 0.00273 0.00030 -0.00024 0.00041 -0.00142 0.00015 0.00364 -0.00124 -0.00086 -0.00003 -0.00172 -0.00027 0.00010 0.00126 0.00061 0.00010 0.00018 -0.00120 -0.00013 0.00043 0.00001 0.00083 -0.00070 -0.00010 -0.00091 -0.00031 -0.00129 -0.00006 -0.00018 0.00334 0.00448 -0.00279 -0.00353 0.00336 0.00264 -0.00070 0.00294 0.00027 -0.00046 0.00318 0.00051 -0.00281 -0.00583 -0.00366 -0.00214 -0.00003 0.00148 0.00017 -0.00311 -0.00125 0.00006 0.00009 -0.00011 -0.00069 0.00286 -0.00001 0.00001 -0.00006 -0.00107 0.00002 0.00009 0.00015 0.00129 0.00008 -0.00094 0.00001 0.00009 0.00000 0.00002 -0.00206 0.00022 0.00001 -0.00015 0.00070 0.00029 -0.00019 0.00014 0.00061 0.00114 -0.00014 0.00055 0.00044 -0.00147 -0.00041 0.00273 0.00030 -0.00024 0.00041 -0.00142 0.00015 0.00364 -0.00124 -0.00086 -0.00003 -0.00172 -0.00027 0.00010 0.00126 0.00061 0.00010 0.00018 -0.00120 -0.00013 0.00043 0.00001 0.00083 -0.00070 -0.00010 -0.00091 -0.00031 -0.00129 -0.00006 -0.00018 0.00334 0.00448 -0.00279 -0.00353 0.00336 0.00264 -0.00070 0.00294 0.00027 -0.00046 0.00318 0.00051 -0.00280 -0.00583 -0.00366 -0.00214 -0.00003 0.00148 0.00017 -0.00311 -0.00125 0.00006 1.83298 1.83983 3.22328 3.68879 1.81519 1.83439 1.84259 3.35650 1.83464 1.86527 3.07419 3.51425 1.84657 3.45147 1.81739 1.87415 1.81634 1.89913 3.45939 1.85216 1.81723 1.78374 1.93180 1.84589 2.57328 1.84378 1.80176 1.80299 1.81326 1.90246 1.81151 2.79252 2.85570 2.28726 1.86569 1.82970 2.15002 1.90913 1.86878 2.34274 1.69198 1.37536 1.87834 2.26692 1.78192 1.86820 2.67667 2.88986 2.98628 2.97120 3.20821 3.05606 3.01963 -0.73910 1.28343 -0.20351 -2.62734 -2.08959 1.76977 3.09637 -1.04066 0.72241 -1.54687 0.33961 0.62127 -1.29666 1.06951 -0.91948 -0.27929 2.19092 -1.65659 1.60967 -2.20330 0.23238 2.45532 0.20386 0.89801 -1.35763 -2.94325 1.08430 -0.64183 -3.07784 1.01267 2.86085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.005842 0.001280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.201416e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.7410631235 21 21 21 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) -0.0186566613 0.000000 0.969925 0.000000 0.973654 1.512680 0.000000 4.686793 4.426099 5.331334 0.000000 4.265262 3.785580 4.287217 3.550053 0.000000 3.742687 3.115261 3.772379 3.809192 0.970708 0.000000 3.694847 3.841314 3.311442 4.781941 2.737957 3.036391 0.000000 3.344166 3.633059 3.149304 4.247134 3.039502 3.338248 0.970835 0.000000 4.238578 3.795503 4.458730 2.591623 0.975090 1.550224 3.085289 3.088057 0.000000 3.859676 3.768336 3.616258 4.253848 1.776750 2.210581 0.987008 1.541785 2.213851 0.000000 4.332519 4.115237 4.837597 0.960567 2.795556 3.187086 3.873124 3.384169 1.858980 3.334544 0.000000 3.678417 3.656321 4.190353 1.556435 3.089702 3.382746 3.451825 2.781666 2.311174 3.145410 0.977121 0.000000 2.687922 3.138305 3.061485 3.298290 3.889618 3.991637 2.922167 2.019982 3.480993 3.150237 2.782443 1.826938 0.000000 3.183943 3.796336 3.575392 3.843504 4.836572 4.952279 3.644593 2.695161 4.392578 4.005070 3.461357 2.486939 0.961716 0.000000 1.706050 2.240123 2.181770 3.655600 3.914529 3.773224 3.060485 2.332218 3.629704 3.282368 3.216938 2.351335 0.991708 1.571028 0.000000 2.820301 2.915170 1.950512 6.159168 3.913148 3.493124 2.618321 3.043209 4.470761 2.965980 5.448553 4.971112 4.072205 4.726029 3.508407 0.000000 3.647376 3.808423 2.708124 7.080076 4.673349 4.301624 3.146816 3.670473 5.304834 3.605134 6.337948 5.850551 4.860045 5.437661 4.338994 0.961165 0.000000 3.019236 3.162549 2.300700 5.635288 3.357288 3.174502 1.626710 2.148381 3.886523 2.093921 4.838832 4.363597 3.526631 4.217851 3.185468 1.004964 1.587032 0.000000 2.905279 2.107322 2.816902 4.996039 2.896450 1.964940 3.812688 4.090900 3.352422 3.393403 4.542754 4.457090 4.466739 5.330502 3.821101 2.742748 3.526728 3.035909 0.000000 2.816721 2.283609 2.403757 5.516343 3.139457 2.359470 3.351911 3.747164 3.723751 3.132392 4.943693 4.725833 4.418856 5.245007 3.768318 1.831718 2.557658 2.266630 0.980002 0.000000 3.676045 2.837114 3.570155 5.712448 3.550029 2.596620 4.675707 5.023488 4.057259 4.221120 5.327875 5.327916 5.413347 6.266811 4.739718 3.372847 4.011704 3.802238 0.961631 1.561177 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8743,1.506,-1.3532;.8751,.6228,-1.7543;1.5697,1.4255,-.6765;-3.3987,-.4173,-1.2613;-.7228,-2.0242,.4299;-.0566,-1.9543,-.2726;.0913,.0894,1.9682;-.4989,.7697,1.6058;-1.5489,-1.6787,.0439;-.2433,-.7504,1.572;-2.8735,-.4753,-.4592;-2.4788,.4067,-.3142;-1.3684,1.7972,.0996;-1.664,2.7113,.144;-.5762,1.7762,-.4966;2.3821,.3391,.725;3.1448,.4509,1.2991;1.5686,.266,1.3106;1.5138,-1.3269,-1.2733;2.0485,-.927,-.556;2.0853,-1.9432,-1.7405; 1.3929480 0.9954845 0.8839633 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323831203841 -535.323831204 1 5.336067741881e+02 -2.055826015121e+03 5.921730032671e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.11D+01 1.29D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.46D+00 1.85D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D-02 1.11D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.53D-05 6.68D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.37D-08 2.13D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.03D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.87D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.884 -0.896 60.811 0.442 2.013 57.619 74.848 -1.214 71.440 1.195 3.036 69.349 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1661.100S Mon Apr 24 06:31:39 2023 -19.14684 -19.14320 -19.13920 -19.13307 -19.12495 -19.11111 -19.10165 -1.04228 -1.03451 -1.02474 -1.01932 -1.01254 -1.00114 -0.98572 -0.56874 -0.55865 -0.55078 -0.54248 -0.53446 -0.51906 -0.51602 -0.44554 -0.43087 -0.42110 -0.40162 -0.39700 -0.38568 -0.36273 -0.34129 -0.34043 -0.33937 -0.32961 -0.31970 -0.31348 -0.29649 -0.00692 0.01904 0.03455 0.04720 0.07105 0.08111 0.09894 0.10875 0.11325 0.11740 0.13812 0.14080 0.15135 0.16212 0.16482 0.16787 0.17946 0.18646 0.19715 0.20226 0.20862 0.21430 0.22718 0.23016 0.23266 0.24297 0.24960 0.25665 0.26088 0.26709 0.28120 0.28368 0.28748 0.29016 0.31229 0.31544 0.32799 0.39466 0.40579 0.43472 0.44599 0.45704 0.49805 0.51015 0.51696 0.52590 0.54065 0.54577 0.55756 0.57651 0.58449 0.60638 0.61400 0.62790 0.64167 0.65505 0.90344 0.92094 0.93594 0.94716 0.95756 0.97119 0.98019 0.99640 1.00317 1.01393 1.02461 1.03987 1.04539 1.04955 1.05411 1.06304 1.07080 1.08240 1.08907 1.10672 1.14280 1.20723 1.23126 1.24252 1.27140 1.28519 1.30855 1.31907 1.32982 1.33121 1.33547 1.36438 1.37757 1.39251 1.41736 1.43712 1.46095 1.46558 1.47262 1.50134 1.52993 1.55317 1.57138 1.58423 1.59446 1.62608 1.64186 1.68328 1.69526 1.73313 1.74760 1.77290 1.78929 1.81136 1.81870 1.84661 2.00610 2.01747 2.02392 2.04314 2.09161 2.15819 2.18152 2.19538 2.28828 2.29288 2.31094 2.35631 2.36110 2.42416 2.44883 2.47087 2.47375 2.50484 2.60418 2.63092 2.65411 2.67340 2.68735 2.72813 2.75328 2.77947 2.81429 2.85482 3.04366 3.06577 3.07535 3.09379 3.10887 3.12206 3.12803 3.13477 3.14347 3.14571 3.17457 3.18411 3.20499 3.22701 3.28395 3.29292 3.30417 3.31879 3.34821 3.36017 3.38856 3.64780 3.66930 3.68592 3.71036 3.73340 3.74412 3.77548 3.88668 3.89238 3.90015 3.90968 3.92823 3.93191 3.96736 4.97035 4.98426 4.98475 4.99372 5.00475 5.04336 5.05562 5.34909 5.37231 5.39756 5.40704 5.44139 5.45503 5.47252 5.61708 5.62928 5.64550 5.65916 5.67203 5.68870 5.70878 49.87168 49.87584 49.89459 49.90206 49.92572 49.93472 49.96714 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 O H H H O H O H H H O H O H H O H H O H H -0.575939 0.294420 0.315675 0.275090 -0.680064 0.346961 -0.670080 0.331284 0.373962 0.365026 -0.665278 0.379536 -0.757384 0.304408 0.422374 -0.788236 0.326465 0.426162 -0.680623 0.358287 0.297953 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.034156 0.040859 0.026230 -0.010652 -0.030602 -0.035609 -0.024383 -0.00000 7.61301364e-01 7.41509282e-01 -9.88665522e-01 6.58841946e+01 -8.96491204e-01 6.08109547e+01 4.42222005e-01 2.01333823e+00 5.76189457e+01 -4.3289 -0.0009 -0.0007 0.0009 2.6219 6.5864 53.4268 62.5045 74.3607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.4256 62.5025 74.3604 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0.066723 0.153636 21 0.115415e+01 0.062263 0.143365 22 0.113159e+01 0.053688 0.123620 23 0.111197e+01 0.046091 0.106129 24 0.109403e+01 0.039030 0.089869 25 0.108210e+01 0.034267 0.078902 26 0.106806e+01 0.028597 0.065847 27 0.105978e+01 0.025216 0.058062 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.783910e+06 5.894266 13.572049 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9350 1.8847 -2.5129 3.6894 -34.6388 -46.2538 -49.5545 -9.5264 6.5043 8.1475 8.8436 -2.7714 -6.0721 -9.5264 6.5043 8.1475 26.5574 27.2853 -18.3676 -0.4416 2.6129 -10.9902 1.6486 -9.5542 -4.3784 7.8808 -702.9108 -499.6509 -418.5413 -32.6171 98.0168 -82.1661 51.9292 16.1641 26.3021 -192.6258 -144.1947 -154.2477 37.8181 -6.8466 -15.8716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3238312 1.933E-9 2.19E-5 0.1768709 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0.1444166 0.3771523 0.2229899 0.0781915 0.0405794 0.022231 0.2860076 -0.023007 0.0166945 -0.0328374 0.3081074 65.3245331|-2.1250816|59.5368487|0.4872707|2.5184216|59.4527133 0.000020962 -0.000030800 -0.000037806 -0.000012133 0.000017159 0.000018063 0.000031785 0.000015148 0.000031310 0.000013583 0.000001539 0.000013033 -0.000017986 0.000003966 -0.000045669 -0.000004447 0.000007674 0.000009479 -0.000041321 0.000006294 -0.000000851 0.000021093 0.000001163 -0.000000852 0.000002607 -0.000022701 0.000029321 0.000037869 -0.000009572 0.000030744 0.000028377 0.000028199 -0.000019063 -0.000046314 -0.000022002 -0.000009628 0.000020608 -0.000019329 -0.000000561 0.000004995 -0.000009881 -0.000005107 -0.000017260 0.000037561 0.000005022 -0.000041586 0.000006357 -0.000013934 -0.000007885 0.000002870 0.000023800 0.000014230 -0.000000875 -0.000007257 0.000028009 0.000017770 0.000007075 -0.000033552 -0.000042001 -0.000031451 -0.000001634 0.000011460 0.000004333 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3874,1.081,-1.8887;-.2783,1.6927,-1.1439;-1.2631,.6942,-1.7108;3.5971,.2513,.4354;.4919,-.0437,2.1306;.0844,.7777,1.8118;-.7267,-1.7912,.4108;-.0388,-1.8263,-.2734;1.4043,-.035,1.7869;-.3002,-1.2964,1.1507;2.8434,-.3073,.6421;2.4404,-.5665,-.2095;1.2836,-.9979,-1.5561;1.5677,-1.3812,-2.3911;.7213,-.2106,-1.7736;-2.4993,-.0395,-.3924;-3.4024,-.366,-.4328;-1.9153,-.7974,-.085;-1.0747,1.9871,.7848;-1.8014,1.3816,.5288;-1.4803,2.7562,1.1956; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3874,1.081,-1.8887;-.2783,1.6927,-1.1439;-1.2631,.6942,-1.7108;3.5971,.2513,.4354;.4919,-.0437,2.1306;.0844,.7777,1.8118;-.7267,-1.7912,.4108;-.0388,-1.8263,-.2734;1.4043,-.035,1.7869;-.3002,-1.2964,1.1507;2.8434,-.3073,.6421;2.4404,-.5665,-.2095;1.2836,-.9979,-1.5561;1.5677,-1.3812,-2.3911;.7213,-.2106,-1.7736;-2.4993,-.0395,-.3924;-3.4024,-.366,-.4328;-1.9153,-.7974,-.085;-1.0747,1.9871,.7848;-1.8014,1.3816,.5288;-1.4803,2.7562,1.1956; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF22 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 245 A 238 A 238 364 245 35 35 394.7410631235 21 21 21 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) -0.0186566613 0.000000 0.969925 0.000000 0.973654 1.512680 0.000000 4.686793 4.426099 5.331334 0.000000 4.265262 3.785580 4.287217 3.550053 0.000000 3.742687 3.115261 3.772379 3.809192 0.970708 0.000000 3.694847 3.841314 3.311442 4.781941 2.737957 3.036391 0.000000 3.344166 3.633059 3.149304 4.247134 3.039502 3.338248 0.970835 0.000000 4.238578 3.795503 4.458730 2.591623 0.975090 1.550224 3.085289 3.088057 0.000000 3.859676 3.768336 3.616258 4.253848 1.776750 2.210581 0.987008 1.541785 2.213851 0.000000 4.332519 4.115237 4.837597 0.960567 2.795556 3.187086 3.873124 3.384169 1.858980 3.334544 0.000000 3.678417 3.656321 4.190353 1.556435 3.089702 3.382746 3.451825 2.781666 2.311174 3.145410 0.977121 0.000000 2.687922 3.138305 3.061485 3.298290 3.889618 3.991637 2.922167 2.019982 3.480993 3.150237 2.782443 1.826938 0.000000 3.183943 3.796336 3.575392 3.843504 4.836572 4.952279 3.644593 2.695161 4.392578 4.005070 3.461357 2.486939 0.961716 0.000000 1.706050 2.240123 2.181770 3.655600 3.914529 3.773224 3.060485 2.332218 3.629704 3.282368 3.216938 2.351335 0.991708 1.571028 0.000000 2.820301 2.915170 1.950512 6.159168 3.913148 3.493124 2.618321 3.043209 4.470761 2.965980 5.448553 4.971112 4.072205 4.726029 3.508407 0.000000 3.647376 3.808423 2.708124 7.080076 4.673349 4.301624 3.146816 3.670473 5.304834 3.605134 6.337948 5.850551 4.860045 5.437661 4.338994 0.961165 0.000000 3.019236 3.162549 2.300700 5.635288 3.357288 3.174502 1.626710 2.148381 3.886523 2.093921 4.838832 4.363597 3.526631 4.217851 3.185468 1.004964 1.587032 0.000000 2.905279 2.107322 2.816902 4.996039 2.896450 1.964940 3.812688 4.090900 3.352422 3.393403 4.542754 4.457090 4.466739 5.330502 3.821101 2.742748 3.526728 3.035909 0.000000 2.816721 2.283609 2.403757 5.516343 3.139457 2.359470 3.351911 3.747164 3.723751 3.132392 4.943693 4.725833 4.418856 5.245007 3.768318 1.831718 2.557658 2.266630 0.980002 0.000000 3.676045 2.837114 3.570155 5.712448 3.550029 2.596620 4.675707 5.023488 4.057259 4.221120 5.327875 5.327916 5.413347 6.266811 4.739718 3.372847 4.011704 3.802238 0.961631 1.561177 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8743,1.506,-1.3532;.8751,.6228,-1.7543;1.5697,1.4255,-.6765;-3.3987,-.4173,-1.2613;-.7228,-2.0242,.4299;-.0566,-1.9543,-.2726;.0913,.0894,1.9682;-.4989,.7697,1.6058;-1.5489,-1.6787,.0439;-.2433,-.7504,1.572;-2.8735,-.4753,-.4592;-2.4788,.4067,-.3142;-1.3684,1.7972,.0996;-1.664,2.7113,.144;-.5762,1.7762,-.4966;2.3821,.3391,.725;3.1448,.4509,1.2991;1.5686,.266,1.3106;1.5138,-1.3269,-1.2733;2.0485,-.927,-.556;2.0853,-1.9432,-1.7405; 1.3929480 0.9954845 0.8839633 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323831203843 -535.323831204 1 5.336067651087e+02 -2.055826012115e+03 5.921730093402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT32.299S Mon Apr 24 06:31:44 2023 -19.14684 -19.14320 -19.13920 -19.13307 -19.12495 -19.11111 -19.10165 -1.04228 -1.03451 -1.02474 -1.01932 -1.01253 -1.00114 -0.98572 -0.56874 -0.55865 -0.55078 -0.54248 -0.53446 -0.51906 -0.51602 -0.44554 -0.43087 -0.42110 -0.40162 -0.39700 -0.38568 -0.36273 -0.34129 -0.34043 -0.33937 -0.32961 -0.31970 -0.31348 -0.29649 -0.00692 0.01904 0.03455 0.04720 0.07105 0.08111 0.09894 0.10875 0.11325 0.11740 0.13812 0.14080 0.15135 0.16212 0.16482 0.16787 0.17946 0.18646 0.19715 0.20226 0.20862 0.21430 0.22718 0.23016 0.23266 0.24297 0.24960 0.25665 0.26088 0.26709 0.28120 0.28368 0.28748 0.29016 0.31229 0.31544 0.32799 0.39466 0.40579 0.43472 0.44599 0.45704 0.49805 0.51015 0.51696 0.52590 0.54065 0.54577 0.55756 0.57651 0.58449 0.60638 0.61400 0.62790 0.64167 0.65505 0.90344 0.92094 0.93594 0.94716 0.95756 0.97119 0.98019 0.99640 1.00317 1.01393 1.02461 1.03987 1.04539 1.04955 1.05411 1.06304 1.07080 1.08240 1.08907 1.10672 1.14280 1.20723 1.23126 1.24252 1.27140 1.28519 1.30855 1.31907 1.32982 1.33121 1.33547 1.36438 1.37757 1.39251 1.41736 1.43712 1.46095 1.46558 1.47262 1.50134 1.52993 1.55317 1.57138 1.58423 1.59446 1.62608 1.64186 1.68328 1.69526 1.73313 1.74760 1.77290 1.78929 1.81136 1.81870 1.84661 2.00610 2.01747 2.02392 2.04314 2.09161 2.15819 2.18152 2.19538 2.28828 2.29288 2.31094 2.35631 2.36110 2.42416 2.44883 2.47087 2.47375 2.50484 2.60418 2.63092 2.65411 2.67340 2.68735 2.72813 2.75328 2.77947 2.81429 2.85482 3.04366 3.06577 3.07535 3.09379 3.10887 3.12206 3.12803 3.13477 3.14347 3.14571 3.17457 3.18411 3.20499 3.22701 3.28395 3.29292 3.30417 3.31879 3.34821 3.36017 3.38856 3.64780 3.66930 3.68592 3.71036 3.73340 3.74412 3.77548 3.88668 3.89238 3.90015 3.90968 3.92823 3.93191 3.96736 4.97035 4.98426 4.98475 4.99372 5.00475 5.04336 5.05562 5.34909 5.37231 5.39756 5.40704 5.44139 5.45503 5.47252 5.61708 5.62928 5.64550 5.65916 5.67203 5.68870 5.70878 49.87168 49.87584 49.89459 49.90206 49.92572 49.93472 49.96715 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 O H H H O H O H H H O H O H H O H H O H H -0.575939 0.294420 0.315675 0.275090 -0.680064 0.346961 -0.670080 0.331284 0.373962 0.365026 -0.665277 0.379535 -0.757384 0.304409 0.422374 -0.788236 0.326465 0.426162 -0.680623 0.358287 0.297953 -0.00000 1.9350 1.8847 -2.5129 3.6894 -34.6388 -46.2538 -49.5545 -9.5264 6.5043 8.1475 8.8436 -2.7714 -6.0721 -9.5264 6.5043 8.1475 26.5574 27.2854 -18.3676 -0.4416 2.6129 -10.9902 1.6486 -9.5542 -4.3784 7.8808 -702.9110 -499.6509 -418.5413 -32.6171 98.0167 -82.1661 51.9292 16.1641 26.3021 -192.6258 -144.1947 -154.2477 37.8181 -6.8466 -15.8716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3238312 RMSD=2.965e-09 Dipole=-0.3935968,0.9243159,-1.0476623 Quadrupole=8.5525788,-1.7205848,-6.831994,-0.9217846,-4.5077345,7.8491715 PG=C01 [X(H14O7)] 0 -0.3874432919 1.0810045338 -1.8886517783 0 -0.2782874383 1.6927269022 -1.1439127533 0 -1.2630712358 0.6941826014 -1.7107544255 0 3.5970592467 0.2512974475 0.4354294 0 0.4918605632 -0.043655985 2.1306048142 0 0.0844300114 0.7776916565 1.8117598297 0 -0.7266746945 -1.7911710548 0.4107880554 0 -0.038758684 -1.8263457745 -0.2733566676 0 1.4043251088 -0.0349902061 1.7868983593 0 -0.3001649683 -1.2963704583 1.150684884 0 2.8434445563 -0.3073120001 0.6420907436 0 2.4404283555 -0.5664985872 -0.2094764441 0 1.2836065261 -0.997916946 -1.5560814959 0 1.5677280371 -1.3811746796 -2.3911184781 0 0.7212706876 -0.2105568601 -1.7736300754 0 -2.4992848624 -0.0395192027 -0.3924400894 0 -3.4024192649 -0.3659531894 -0.4327722283 0 -1.915277884 -0.7973943988 -0.0850094092 0 -1.0746880296 1.9871362322 0.7847853668 0 -1.8014419232 1.3815647278 0.5288238636 0 -1.4803208561 2.756167748 1.1956229296 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3874,1.081,-1.8887;-.2783,1.6927,-1.1439;-1.2631,.6942,-1.7108;3.5971,.2513,.4354;.4919,-.0437,2.1306;.0844,.7777,1.8118;-.7267,-1.7912,.4108;-.0388,-1.8263,-.2734;1.4043,-.035,1.7869;-.3002,-1.2964,1.1507;2.8434,-.3073,.6421;2.4404,-.5665,-.2095;1.2836,-.9979,-1.5561;1.5677,-1.3812,-2.3911;.7213,-.2106,-1.7736;-2.4993,-.0395,-.3924;-3.4024,-.366,-.4328;-1.9153,-.7974,-.085;-1.0747,1.9871,.7848;-1.8014,1.3816,.5288;-1.4803,2.7562,1.1956; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF22 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 245 A 238 A 238 364 245 35 35 394.7410631235 21 21 21 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) -0.0186566613 0.000000 0.969925 0.000000 0.973654 1.512680 0.000000 4.686793 4.426099 5.331334 0.000000 4.265262 3.785580 4.287217 3.550053 0.000000 3.742687 3.115261 3.772379 3.809192 0.970708 0.000000 3.694847 3.841314 3.311442 4.781941 2.737957 3.036391 0.000000 3.344166 3.633059 3.149304 4.247134 3.039502 3.338248 0.970835 0.000000 4.238578 3.795503 4.458730 2.591623 0.975090 1.550224 3.085289 3.088057 0.000000 3.859676 3.768336 3.616258 4.253848 1.776750 2.210581 0.987008 1.541785 2.213851 0.000000 4.332519 4.115237 4.837597 0.960567 2.795556 3.187086 3.873124 3.384169 1.858980 3.334544 0.000000 3.678417 3.656321 4.190353 1.556435 3.089702 3.382746 3.451825 2.781666 2.311174 3.145410 0.977121 0.000000 2.687922 3.138305 3.061485 3.298290 3.889618 3.991637 2.922167 2.019982 3.480993 3.150237 2.782443 1.826938 0.000000 3.183943 3.796336 3.575392 3.843504 4.836572 4.952279 3.644593 2.695161 4.392578 4.005070 3.461357 2.486939 0.961716 0.000000 1.706050 2.240123 2.181770 3.655600 3.914529 3.773224 3.060485 2.332218 3.629704 3.282368 3.216938 2.351335 0.991708 1.571028 0.000000 2.820301 2.915170 1.950512 6.159168 3.913148 3.493124 2.618321 3.043209 4.470761 2.965980 5.448553 4.971112 4.072205 4.726029 3.508407 0.000000 3.647376 3.808423 2.708124 7.080076 4.673349 4.301624 3.146816 3.670473 5.304834 3.605134 6.337948 5.850551 4.860045 5.437661 4.338994 0.961165 0.000000 3.019236 3.162549 2.300700 5.635288 3.357288 3.174502 1.626710 2.148381 3.886523 2.093921 4.838832 4.363597 3.526631 4.217851 3.185468 1.004964 1.587032 0.000000 2.905279 2.107322 2.816902 4.996039 2.896450 1.964940 3.812688 4.090900 3.352422 3.393403 4.542754 4.457090 4.466739 5.330502 3.821101 2.742748 3.526728 3.035909 0.000000 2.816721 2.283609 2.403757 5.516343 3.139457 2.359470 3.351911 3.747164 3.723751 3.132392 4.943693 4.725833 4.418856 5.245007 3.768318 1.831718 2.557658 2.266630 0.980002 0.000000 3.676045 2.837114 3.570155 5.712448 3.550029 2.596620 4.675707 5.023488 4.057259 4.221120 5.327875 5.327916 5.413347 6.266811 4.739718 3.372847 4.011704 3.802238 0.961631 1.561177 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8743,1.506,-1.3532;.8751,.6228,-1.7543;1.5697,1.4255,-.6765;-3.3987,-.4173,-1.2613;-.7228,-2.0242,.4299;-.0566,-1.9543,-.2726;.0913,.0894,1.9682;-.4989,.7697,1.6058;-1.5489,-1.6787,.0439;-.2433,-.7504,1.572;-2.8735,-.4753,-.4592;-2.4788,.4067,-.3142;-1.3684,1.7972,.0996;-1.664,2.7113,.144;-.5762,1.7762,-.4966;2.3821,.3391,.725;3.1448,.4509,1.2991;1.5686,.266,1.3106;1.5138,-1.3269,-1.2733;2.0485,-.927,-.556;2.0853,-1.9432,-1.7405; 1.3929480 0.9954845 0.8839633 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= 238 RedAO= T EigKep= 4.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323831203843 -535.323831204 1 5.336067651087e+02 -2.055826012115e+03 5.921730093402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1019 174.58 0.0274 0.000 35 36 0.70077 -535.062839463 2 Singlet-A 7.5213 164.84 0.0333 0.000 34 36 0.69135 3 Singlet-A 7.6587 161.89 0.0600 0.000 33 36 0.63664 33 37 0.21819 33 39 0.11737 35 37 -0.10519 4 Singlet-A 7.8421 158.10 0.0188 0.000 31 36 -0.13421 32 36 0.62472 35 37 -0.24686 5 Singlet-A 7.8734 157.47 0.0037 0.000 32 36 0.26036 35 37 0.64206 6 Singlet-A 7.9980 155.02 0.0373 0.000 29 38 -0.12644 30 36 -0.20576 31 36 0.59942 31 37 -0.18613 32 36 0.14439 7 Singlet-A 8.0698 153.64 0.0460 0.000 29 36 -0.13799 30 36 0.58145 30 37 0.21926 31 36 0.18131 34 37 -0.13762 8 Singlet-A 8.0830 153.39 0.0830 0.000 29 36 0.62504 29 37 -0.16349 31 36 0.15087 31 38 -0.14369 9 Singlet-A 8.2669 149.98 0.0008 0.000 34 37 -0.12487 35 38 0.67236 10 Singlet-A 8.2913 149.53 0.0135 0.000 30 36 0.11698 33 36 0.19659 33 37 -0.19662 33 39 -0.14621 34 37 0.58432 35 39 0.12132 11 Singlet-A 8.3710 148.11 0.0031 0.000 28 36 -0.10588 33 36 -0.19820 33 37 0.53705 33 39 0.17353 34 37 0.28022 35 38 0.11891 12 Singlet-A 8.6332 143.61 0.0091 0.000 34 37 -0.13451 34 38 0.26052 35 39 0.61298 13 Singlet-A 8.6767 142.89 0.0082 0.000 28 36 0.10398 30 36 0.13854 32 37 0.63580 34 38 -0.16115 14 Singlet-A 8.7095 142.35 0.0227 0.000 32 37 0.20370 34 38 0.59891 35 39 -0.26281 15 Singlet-A 8.8028 140.85 0.0054 0.000 28 36 -0.18572 30 37 -0.10855 31 37 -0.10226 33 37 -0.29679 33 38 0.37557 33 39 0.36040 34 39 -0.17936 16 Singlet-A 8.8377 140.29 0.0045 0.000 28 36 0.57446 29 37 -0.10595 30 37 -0.11301 31 36 0.11050 31 37 0.15511 32 37 -0.11289 33 38 0.13325 33 39 0.13792 34 38 0.11677 17 Singlet-A 8.8924 139.43 0.0147 0.000 30 36 -0.21017 30 37 0.54599 30 39 -0.14701 31 37 0.16464 31 38 -0.10710 33 38 0.14138 33 39 0.11269 18 Singlet-A 8.9192 139.01 0.0193 0.000 28 36 0.14590 29 36 0.20773 29 37 0.45649 30 36 -0.10156 30 37 0.13721 30 38 -0.12393 31 38 0.30866 31 39 -0.13631 32 38 -0.18451 19 Singlet-A 8.9265 138.89 0.0029 0.000 28 36 -0.23425 29 37 -0.11356 29 38 0.25141 29 39 -0.10075 30 37 -0.11776 31 36 0.20929 31 37 0.48731 31 38 0.10142 32 38 -0.15610 20 Singlet-A 9.1145 136.03 0.0049 0.000 29 37 0.26618 30 37 -0.11296 31 37 0.22858 32 38 0.57750 PT1610.500S Mon Apr 24 06:35:07 2023 -19.14684 -19.14320 -19.13920 -19.13307 -19.12495 -19.11111 -19.10165 -1.04228 -1.03451 -1.02474 -1.01932 -1.01253 -1.00114 -0.98572 -0.56874 -0.55865 -0.55078 -0.54248 -0.53446 -0.51906 -0.51602 -0.44554 -0.43087 -0.42110 -0.40162 -0.39700 -0.38568 -0.36273 -0.34129 -0.34043 -0.33937 -0.32961 -0.31970 -0.31348 -0.29649 -0.00692 0.01904 0.03455 0.04720 0.07105 0.08111 0.09894 0.10875 0.11325 0.11740 0.13812 0.14080 0.15135 0.16212 0.16482 0.16787 0.17946 0.18646 0.19715 0.20226 0.20862 0.21430 0.22718 0.23016 0.23266 0.24297 0.24960 0.25665 0.26088 0.26709 0.28120 0.28368 0.28748 0.29016 0.31229 0.31544 0.32799 0.39466 0.40579 0.43472 0.44599 0.45704 0.49805 0.51015 0.51696 0.52590 0.54065 0.54577 0.55756 0.57651 0.58449 0.60638 0.61400 0.62790 0.64167 0.65505 0.90344 0.92094 0.93594 0.94716 0.95756 0.97119 0.98019 0.99640 1.00317 1.01393 1.02461 1.03987 1.04539 1.04955 1.05411 1.06304 1.07080 1.08240 1.08907 1.10672 1.14280 1.20723 1.23126 1.24252 1.27140 1.28519 1.30855 1.31907 1.32982 1.33121 1.33547 1.36438 1.37757 1.39251 1.41736 1.43712 1.46095 1.46558 1.47262 1.50134 1.52993 1.55317 1.57138 1.58423 1.59446 1.62608 1.64186 1.68328 1.69526 1.73313 1.74760 1.77290 1.78929 1.81136 1.81870 1.84661 2.00610 2.01747 2.02392 2.04314 2.09161 2.15819 2.18152 2.19538 2.28828 2.29288 2.31094 2.35631 2.36110 2.42416 2.44883 2.47087 2.47375 2.50484 2.60418 2.63092 2.65411 2.67340 2.68735 2.72813 2.75328 2.77947 2.81429 2.85482 3.04366 3.06577 3.07535 3.09379 3.10887 3.12206 3.12803 3.13477 3.14347 3.14571 3.17457 3.18411 3.20499 3.22701 3.28395 3.29292 3.30417 3.31879 3.34821 3.36017 3.38856 3.64780 3.66930 3.68592 3.71036 3.73340 3.74412 3.77548 3.88668 3.89238 3.90015 3.90968 3.92823 3.93191 3.96736 4.97035 4.98426 4.98475 4.99372 5.00475 5.04336 5.05562 5.34909 5.37231 5.39756 5.40704 5.44139 5.45503 5.47252 5.61708 5.62928 5.64550 5.65916 5.67203 5.68870 5.70878 49.87168 49.87584 49.89459 49.90206 49.92572 49.93472 49.96715 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 O H H H O H O H H H O H O H H O H H O H H -0.575939 0.294420 0.315675 0.275090 -0.680064 0.346961 -0.670080 0.331284 0.373962 0.365026 -0.665277 0.379535 -0.757384 0.304409 0.422374 -0.788236 0.326465 0.426162 -0.680623 0.358287 0.297953 0.00000 1.9350 1.8847 -2.5129 3.6894 -34.6388 -46.2538 -49.5545 -9.5264 6.5043 8.1475 8.8436 -2.7714 -6.0721 -9.5264 6.5043 8.1475 26.5574 27.2854 -18.3676 -0.4416 2.6129 -10.9902 1.6486 -9.5542 -4.3784 7.8808 -702.9110 -499.6509 -418.5413 -32.6171 98.0167 -82.1661 51.9292 16.1641 26.3021 -192.6258 -144.1947 -154.2477 37.8181 -6.8466 -15.8716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3238312 RMSD=2.965e-09 PG=C01 [X(H14O7)] 0 -0.3874432919 1.0810045338 -1.8886517783 0 -0.2782874383 1.6927269022 -1.1439127533 0 -1.2630712358 0.6941826014 -1.7107544255 0 3.5970592467 0.2512974475 0.4354294 0 0.4918605632 -0.043655985 2.1306048142 0 0.0844300114 0.7776916565 1.8117598297 0 -0.7266746945 -1.7911710548 0.4107880554 0 -0.038758684 -1.8263457745 -0.2733566676 0 1.4043251088 -0.0349902061 1.7868983593 0 -0.3001649683 -1.2963704583 1.150684884 0 2.8434445563 -0.3073120001 0.6420907436 0 2.4404283555 -0.5664985872 -0.2094764441 0 1.2836065261 -0.997916946 -1.5560814959 0 1.5677280371 -1.3811746796 -2.3911184781 0 0.7212706876 -0.2105568601 -1.7736300754 0 -2.4992848624 -0.0395192027 -0.3924400894 0 -3.4024192649 -0.3659531894 -0.4327722283 0 -1.915277884 -0.7973943988 -0.0850094092 0 -1.0746880296 1.9871362322 0.7847853668 0 -1.8014419232 1.3815647278 0.5288238636 0 -1.4803208561 2.756167748 1.1956229296 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3874,1.081,-1.8887;-.2783,1.6927,-1.1439;-1.2631,.6942,-1.7108;3.5971,.2513,.4354;.4919,-.0437,2.1306;.0844,.7777,1.8118;-.7267,-1.7912,.4108;-.0388,-1.8263,-.2734;1.4043,-.035,1.7869;-.3002,-1.2964,1.1507;2.8434,-.3073,.6421;2.4404,-.5665,-.2095;1.2836,-.9979,-1.5561;1.5677,-1.3812,-2.3911;.7213,-.2106,-1.7736;-2.4993,-.0395,-.3924;-3.4024,-.366,-.4328;-1.9153,-.7974,-.085;-1.0747,1.9871,.7848;-1.8014,1.3816,.5288;-1.4803,2.7562,1.1956; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF22 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 441 A 399 A 399 560 441 35 35 394.7410631235 21 21 21 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) -0.0186566613 0.000000 0.969925 0.000000 0.973654 1.512680 0.000000 4.686793 4.426099 5.331334 0.000000 4.265262 3.785580 4.287217 3.550053 0.000000 3.742687 3.115261 3.772379 3.809192 0.970708 0.000000 3.694847 3.841314 3.311442 4.781941 2.737957 3.036391 0.000000 3.344166 3.633059 3.149304 4.247134 3.039502 3.338248 0.970835 0.000000 4.238578 3.795503 4.458730 2.591623 0.975090 1.550224 3.085289 3.088057 0.000000 3.859676 3.768336 3.616258 4.253848 1.776750 2.210581 0.987008 1.541785 2.213851 0.000000 4.332519 4.115237 4.837597 0.960567 2.795556 3.187086 3.873124 3.384169 1.858980 3.334544 0.000000 3.678417 3.656321 4.190353 1.556435 3.089702 3.382746 3.451825 2.781666 2.311174 3.145410 0.977121 0.000000 2.687922 3.138305 3.061485 3.298290 3.889618 3.991637 2.922167 2.019982 3.480993 3.150237 2.782443 1.826938 0.000000 3.183943 3.796336 3.575392 3.843504 4.836572 4.952279 3.644593 2.695161 4.392578 4.005070 3.461357 2.486939 0.961716 0.000000 1.706050 2.240123 2.181770 3.655600 3.914529 3.773224 3.060485 2.332218 3.629704 3.282368 3.216938 2.351335 0.991708 1.571028 0.000000 2.820301 2.915170 1.950512 6.159168 3.913148 3.493124 2.618321 3.043209 4.470761 2.965980 5.448553 4.971112 4.072205 4.726029 3.508407 0.000000 3.647376 3.808423 2.708124 7.080076 4.673349 4.301624 3.146816 3.670473 5.304834 3.605134 6.337948 5.850551 4.860045 5.437661 4.338994 0.961165 0.000000 3.019236 3.162549 2.300700 5.635288 3.357288 3.174502 1.626710 2.148381 3.886523 2.093921 4.838832 4.363597 3.526631 4.217851 3.185468 1.004964 1.587032 0.000000 2.905279 2.107322 2.816902 4.996039 2.896450 1.964940 3.812688 4.090900 3.352422 3.393403 4.542754 4.457090 4.466739 5.330502 3.821101 2.742748 3.526728 3.035909 0.000000 2.816721 2.283609 2.403757 5.516343 3.139457 2.359470 3.351911 3.747164 3.723751 3.132392 4.943693 4.725833 4.418856 5.245007 3.768318 1.831718 2.557658 2.266630 0.980002 0.000000 3.676045 2.837114 3.570155 5.712448 3.550029 2.596620 4.675707 5.023488 4.057259 4.221120 5.327875 5.327916 5.413347 6.266811 4.739718 3.372847 4.011704 3.802238 0.961631 1.561177 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8743,1.506,-1.3532;.8751,.6228,-1.7543;1.5697,1.4255,-.6765;-3.3987,-.4173,-1.2613;-.7228,-2.0242,.4299;-.0566,-1.9543,-.2726;.0913,.0894,1.9682;-.4989,.7697,1.6058;-1.5489,-1.6787,.0439;-.2433,-.7504,1.572;-2.8735,-.4753,-.4592;-2.4788,.4067,-.3142;-1.3684,1.7972,.0996;-1.664,2.7113,.144;-.5762,1.7762,-.4966;2.3821,.3391,.725;3.1448,.4509,1.2991;1.5686,.266,1.3106;1.5138,-1.3269,-1.2733;2.0485,-.927,-.556;2.0853,-1.9432,-1.7405; 1.3929480 0.9954845 0.8839633 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= 399 RedAO= T EigKep= 2.60D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.329444343544 -535.345481800018 -0.016037456474 -535.345593691734 -0.000111891717 -535.345663555710 -0.000069863975 -535.345677085871 -0.000013530162 -535.345677344949 -0.000000259078 -535.345677382087 -0.000000037138 -535.345677387920 -0.000000005833 -535.345677387962 -0.000000000042 -535.345677388002 -0.000000000040 -535.345677388 10 5.335466638657e+02 -2.055908799070e+03 5.922940513538e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT553.800S Mon Apr 24 06:36:17 2023 -19.14491 -19.14111 -19.13709 -19.13218 -19.12415 -19.11059 -19.10182 -1.03942 -1.03156 -1.02188 -1.01700 -1.01015 -0.99922 -0.98411 -0.56558 -0.55557 -0.54782 -0.54022 -0.53217 -0.51739 -0.51467 -0.44434 -0.42988 -0.41997 -0.40129 -0.39670 -0.38544 -0.36334 -0.34003 -0.33899 -0.33804 -0.32898 -0.31954 -0.31330 -0.29713 -0.00688 0.01842 0.03381 0.04657 0.07025 0.08003 0.09902 0.10885 0.11266 0.11733 0.13756 0.14042 0.15004 0.16073 0.16345 0.16678 0.17782 0.18438 0.19598 0.19955 0.20640 0.21036 0.22381 0.22656 0.23018 0.24152 0.24685 0.25359 0.25898 0.26474 0.27663 0.27790 0.28359 0.28724 0.30364 0.30970 0.32159 0.37682 0.38997 0.41095 0.42906 0.43477 0.47177 0.48180 0.48405 0.49533 0.50307 0.51408 0.52419 0.53013 0.53784 0.55454 0.55743 0.56969 0.58514 0.59614 0.60721 0.62874 0.63854 0.66019 0.66714 0.68053 0.70282 0.70931 0.73237 0.73785 0.75252 0.76839 0.78461 0.79547 0.80213 0.81244 0.82438 0.82902 0.84819 0.85917 0.86901 0.88003 0.88563 0.90142 0.90262 0.91155 0.91721 0.92383 0.94005 0.94394 0.95697 0.96445 0.98977 0.99555 1.00514 1.01942 1.02837 1.03566 1.03810 1.05047 1.06453 1.06692 1.07305 1.07965 1.10035 1.10746 1.11166 1.12609 1.13317 1.14734 1.16363 1.17777 1.18351 1.19668 1.20775 1.22515 1.23701 1.24991 1.25679 1.27240 1.29117 1.30293 1.31583 1.32346 1.33196 1.34816 1.36151 1.37722 1.38295 1.39752 1.40667 1.45347 1.47001 1.47684 1.49285 1.50740 1.52478 1.53833 1.55155 1.56175 1.58731 1.60135 1.61898 1.65262 1.67867 1.70997 1.72744 1.76382 1.78588 1.78808 1.84153 1.85961 1.88597 1.94062 1.95969 2.00551 2.01790 2.04717 2.06547 2.10140 2.15324 2.19112 2.24148 2.25208 2.29699 2.66129 2.66455 2.69499 2.70069 2.73431 2.74369 2.77895 2.79936 2.84043 2.88371 2.89878 2.94219 2.97389 2.99112 3.06623 3.10913 3.13276 3.15242 3.19441 3.20033 3.20647 3.22063 3.24522 3.27332 3.28891 3.31192 3.32573 3.34416 3.36806 3.38254 3.38854 3.39330 3.40329 3.41715 3.42732 3.43118 3.44513 3.46201 3.47056 3.48069 3.49003 3.49349 3.50692 3.51025 3.51509 3.53926 3.54650 3.58577 3.61552 3.76961 3.80029 3.80922 3.83625 3.84084 3.90937 3.94668 4.00172 4.01786 4.02798 4.04545 4.07542 4.09872 4.13325 4.14780 4.16261 4.20197 4.21147 4.23249 4.27572 4.28682 4.31207 4.33362 4.34599 4.35948 4.37329 4.37756 4.40747 4.60692 4.63260 4.64127 4.64665 4.69253 4.69372 4.74061 4.80177 4.81216 4.83882 4.84260 4.86461 4.87032 4.89499 5.04558 5.05100 5.05843 5.07868 5.08387 5.10570 5.12875 5.15351 5.17898 5.18198 5.18842 5.19914 5.21817 5.23778 5.24573 5.26838 5.27246 5.28958 5.30100 5.31141 5.31817 5.32741 5.33424 5.34815 5.36737 5.37675 5.39144 5.41077 5.42960 5.44069 5.45736 5.47104 5.48195 5.49697 5.49779 5.52986 5.53352 5.56476 5.57133 5.59065 5.59588 5.60065 5.62035 5.63563 5.65274 5.68319 5.70327 5.71140 5.73955 5.75940 5.77635 5.78797 5.81402 5.82748 5.85133 5.89211 6.89844 6.93632 6.96834 6.97420 6.98564 6.99119 7.01557 7.02222 7.04110 7.05475 7.06131 7.08184 7.11008 7.15533 14.33409 14.33834 14.34536 14.36046 14.38395 14.39130 14.39472 14.40641 14.40796 14.41664 14.41937 14.42313 14.43168 14.44523 14.45154 14.46284 14.46791 14.47629 14.48871 14.49169 14.50102 14.65657 14.66183 14.66725 14.67099 14.67488 14.69940 14.71858 15.04015 15.04203 15.05252 15.08038 15.08607 15.09383 15.09960 49.97608 49.99072 50.01557 50.03784 50.04984 50.06348 50.07474 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 O H H H O H O H H H O H O H H O H H O H H -0.579902 0.273405 0.290877 0.231937 -0.669604 0.335069 -0.679837 0.296674 0.361327 0.376316 -0.649583 0.404670 -0.729356 0.259835 0.474084 -0.737642 0.272359 0.486261 -0.630842 0.356409 0.257542 -0.00000 1.8257 1.7705 -2.3490 3.4620 -34.8218 -45.7346 -48.8763 -8.9389 6.1126 7.7199 8.3224 -2.5903 -5.7320 -8.9389 6.1126 7.7199 25.1978 26.1305 -17.4581 -0.7569 2.2480 -10.0793 1.7843 -9.3772 -4.1023 7.6473 -702.7811 -495.1610 -412.2345 -28.2191 95.2696 -79.3398 48.2863 15.7888 25.2643 -192.1755 -145.6991 -152.0445 37.0300 -8.0612 -15.2961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3456774 RMSD=1.432e-09 Dipole=-0.3741472,0.8650714,-0.9833087 Quadrupole=8.0422771,-1.6091618,-6.4331153,-0.8681799,-4.2101977,7.4185826 PG=C01 [X(H14O7)] 0 -0.3874432919 1.0810045338 -1.8886517783 0 -0.2782874383 1.6927269022 -1.1439127533 0 -1.2630712358 0.6941826014 -1.7107544255 0 3.5970592467 0.2512974475 0.4354294 0 0.4918605632 -0.043655985 2.1306048142 0 0.0844300114 0.7776916565 1.8117598297 0 -0.7266746945 -1.7911710548 0.4107880554 0 -0.038758684 -1.8263457745 -0.2733566676 0 1.4043251088 -0.0349902061 1.7868983593 0 -0.3001649683 -1.2963704583 1.150684884 0 2.8434445563 -0.3073120001 0.6420907436 0 2.4404283555 -0.5664985872 -0.2094764441 0 1.2836065261 -0.997916946 -1.5560814959 0 1.5677280371 -1.3811746796 -2.3911184781 0 0.7212706876 -0.2105568601 -1.7736300754 0 -2.4992848624 -0.0395192027 -0.3924400894 0 -3.4024192649 -0.3659531894 -0.4327722283 0 -1.915277884 -0.7973943988 -0.0850094092 0 -1.0746880296 1.9871362322 0.7847853668 0 -1.8014419232 1.3815647278 0.5288238636 0 -1.4803208561 2.756167748 1.1956229296