Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF14 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:-.6072,-.0186,-1.2379;.1829,.4928,-.9811;-1.3381,.6385,-1.2212;1.8832,.1959,.3324;-.8582,-1.0776,1.3061;-1.6626,-1.5775,1.4506;-2.3593,1.9129,-.5567;-1.8675,2.0169,.288;-.8728,-.7925,.3683;-2.364,2.7773,-.9692;1.6146,1.1069,.0428;2.3973,1.5231,-.3211;.9566,-2.2647,-1.8304;.4539,-3.08,-1.851;.3014,-1.5502,-1.8798;1.9967,-1.4467,.6589;1.7862,-1.8568,-.2012;1.197,-1.5818,1.1838;-.73,1.8605,1.6395;.1532,1.8612,1.2436;-.8618,.9332,1.8811; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071339/Gau-3814.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071339/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF14/ #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/ CONF14 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 1 2 3 4 4 5 5 7 7 8 11 13 13 13 16 16 19 19 2 3 9 15 11 7 11 16 6 9 8 10 19 12 14 15 17 17 18 20 21 0.9756 0.983 1.8026 1.893 1.8642 1.763 0.9929 1.6787 0.958 0.9803 0.9829 0.9578 1.7734 0.9583 0.958 0.9707 1.8733 0.9758 0.9661 0.9679 0.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 9 1 1 6 3 3 8 2 2 4 14 14 15 1 4 4 17 13 8 8 20 1 1 1 1 1 1 2 3 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 3 9 15 9 15 15 11 7 9 8 10 10 4 12 12 15 17 17 13 17 18 18 16 20 21 21 104.3146 96.3007 97.1598 99.3425 154.6268 91.4611 159.9282 156.9637 106.4714 96.351 119.5292 106.0845 93.7676 124.1764 106.7571 105.7383 115.8793 100.5383 154.4612 103.0126 100.7507 103.9813 162.4838 105.8733 100.8092 103.1287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 11 7 1 4 8 9 4 8 9 16 19 5 16 19 5 1 1 4 1 1 4 -1 -1 -1 -2 -2 -2 166.6684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.1347 168.3739 181.2145 180.4717 174.4992 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 3 9 15 2 9 15 2 3 15 2 3 9 1 1 1 1 3 3 10 10 2 2 12 12 14 17 14 15 4 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 7 7 7 11 11 11 11 13 13 13 13 16 16 2 2 2 3 3 3 5 5 5 15 15 15 11 11 7 7 19 19 19 19 16 16 16 16 15 15 17 17 17 17 11 11 11 7 7 7 6 6 6 13 13 13 4 12 8 10 20 21 20 21 17 18 17 18 1 1 16 16 13 13 109.1783 7.8325 -84.4441 -51.3938 47.6254 161.6542 171.9154 67.0371 -90.8291 47.9367 -164.2421 -48.6006 43.8917 157.0932 2.863 115.4091 46.5871 -58.8078 -73.9647 -179.3596 37.9443 -67.842 -87.3776 166.8361 118.6939 -2.2155 -105.7569 7.6275 -46.8023 57.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 395.0077509915 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= 2.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 38 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00128 0.00163 0.00259 0.00377 0.00599 0.00790 0.01119 0.01367 0.01650 0.01770 0.02136 0.02247 0.02952 0.03294 0.03553 0.03700 0.03972 0.04237 0.04983 0.05627 0.06155 0.06348 0.06933 0.07014 0.07704 0.08305 0.08689 0.09304 0.09518 0.10061 0.11633 0.13380 0.13688 0.15660 0.15980 0.16741 0.19166 0.20306 0.20390 0.30070 0.46898 0.49517 0.50369 0.50502 0.51431 0.52005 0.52324 0.53717 0.54156 0.54889 0.55585 0.55970 0.56109 0.56253 0.68111 2.28374 -3.80699254e-08 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 1.84753 1.85092 3.44048 3.51547 3.54000 3.43561 1.88146 3.20144 1.81744 1.85919 1.86252 1.81497 3.35644 1.81683 1.81442 1.84247 3.55994 1.84286 1.83631 1.83907 1.83506 1.82571 1.73706 1.74042 1.76649 2.61918 1.59823 2.74473 2.64330 1.86536 1.70563 2.37170 1.87403 1.64767 2.25069 1.87240 1.87880 2.45261 1.83841 2.61755 1.84238 1.77398 1.81416 2.72467 1.87381 1.79304 1.80065 2.87736 2.83925 2.85552 3.22379 3.20675 3.02565 2.00138 0.18051 -1.44727 -1.02658 0.77219 2.75486 3.09898 1.25274 -1.44010 0.71958 -3.04837 -1.02476 0.73709 2.76951 0.19303 2.37381 0.75813 -1.09157 -1.71153 2.72195 0.70481 -1.14901 -1.58997 2.83939 2.93149 0.17398 -2.65537 -0.11018 -0.71023 1.14953 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00021 -0.00013 0.00001 -0.00013 -0.00001 -0.00001 0.00000 -0.00000 -0.00010 -0.00001 -0.00001 -0.00001 0.00008 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00005 -0.00019 -0.00003 -0.00000 0.00002 0.00000 -0.00003 0.00001 0.00010 -0.00000 0.00001 0.00027 0.00006 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00009 0.00005 0.00004 0.00001 -0.00001 0.00004 -0.00013 -0.00012 -0.00008 -0.00000 0.00004 -0.00012 0.00003 -0.00000 0.00005 0.00011 0.00023 0.00008 0.00014 0.00019 -0.00006 -0.00009 -0.00008 -0.00009 -0.00008 -0.00009 -0.00012 -0.00010 -0.00027 -0.00025 0.00052 -0.00009 -0.00063 0.00017 -0.00005 -0.00010 -0.00001 0.00000 -0.00019 0.00002 0.00024 -0.00014 -0.00002 0.00007 -0.00000 0.00001 0.00002 0.00000 -0.00019 -0.00000 -0.00000 -0.00001 -0.00025 0.00001 -0.00001 -0.00000 -0.00000 -0.00004 -0.00010 -0.00000 0.00002 -0.00005 0.00017 -0.00019 -0.00002 -0.00003 -0.00000 0.00028 -0.00003 0.00003 -0.00000 -0.00001 0.00002 -0.00006 -0.00001 -0.00001 -0.00005 -0.00004 0.00004 0.00013 0.00006 0.00025 0.00000 -0.00001 0.00000 0.00023 -0.00006 -0.00003 0.00022 0.00014 0.00016 0.00000 0.00010 -0.00001 0.00036 -0.00040 -0.00037 -0.00040 0.00001 -0.00024 0.00008 -0.00003 -0.00002 -0.00018 0.00001 0.00005 -0.00005 -0.00029 -0.00039 -0.00007 -0.00010 -0.00007 -0.00010 0.00004 0.00013 0.00006 -0.00005 0.00000 -0.00004 -0.00003 0.00001 -0.00015 -0.00003 0.00045 -0.00027 -0.00001 -0.00006 -0.00001 0.00000 0.00003 -0.00000 -0.00029 -0.00001 -0.00001 -0.00002 -0.00017 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00006 0.00003 -0.00000 -0.00006 0.00012 -0.00038 -0.00005 -0.00003 0.00001 0.00028 -0.00006 0.00004 0.00010 -0.00001 0.00002 0.00022 0.00005 -0.00003 -0.00004 -0.00008 0.00003 0.00012 0.00008 0.00023 0.00001 0.00008 0.00005 0.00027 -0.00005 -0.00004 0.00026 0.00001 0.00004 -0.00008 0.00010 0.00003 0.00023 -0.00038 -0.00037 -0.00035 0.00012 -0.00001 0.00017 0.00011 0.00017 -0.00024 -0.00008 -0.00003 -0.00013 -0.00037 -0.00047 -0.00019 -0.00020 -0.00034 -0.00035 0.00056 0.00005 -0.00057 0.00012 -0.00005 -0.00014 1.84749 1.85093 3.44033 3.51544 3.54045 3.43534 1.88146 3.20139 1.81743 1.85919 1.86254 1.81497 3.35615 1.81683 1.81441 1.84245 3.55977 1.84286 1.83630 1.83906 1.83505 1.82569 1.73699 1.74044 1.76649 2.61912 1.59835 2.74435 2.64324 1.86533 1.70564 2.37198 1.87397 1.64771 2.25079 1.87238 1.87883 2.45283 1.83846 2.61753 1.84234 1.77390 1.81419 2.72479 1.87389 1.79327 1.80065 2.87744 2.83931 2.85580 3.22374 3.20672 3.02591 2.00140 0.18055 -1.44735 -1.02648 0.77221 2.75509 3.09861 1.25237 -1.44044 0.71970 -3.04838 -1.02459 0.73720 2.76968 0.19279 2.37373 0.75810 -1.09170 -1.71191 2.72147 0.70462 -1.14921 -1.59031 2.83904 2.93205 0.17403 -2.65594 -0.11006 -0.71028 1.14939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000930 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.903505e-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 1 2 3 4 4 5 5 7 7 8 11 13 13 13 16 16 19 19 2 3 9 15 11 7 11 16 6 9 8 10 19 12 14 15 17 17 18 20 21 0.9777 0.9795 1.8206 1.8603 1.8733 1.818 0.9956 1.6941 0.9617 0.9838 0.9856 0.9604 1.7762 0.9614 0.9601 0.975 1.8838 0.9752 0.9717 0.9732 0.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 9 1 1 6 3 3 8 2 2 4 14 14 15 1 4 4 17 13 8 8 20 1 1 1 1 1 1 2 3 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 3 9 15 9 15 15 11 7 9 8 10 10 4 12 12 15 17 17 13 17 18 18 16 20 21 21 104.6052 99.5259 99.7185 101.2126 150.0681 91.5717 157.2616 151.4497 106.8771 97.7253 135.8883 107.3742 94.4047 128.9553 107.2804 107.6475 140.5245 105.333 149.9747 105.5604 101.6415 103.9439 156.1122 107.3615 102.7335 103.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 11 7 4 8 9 4 8 16 19 5 16 19 1 1 4 1 1 -1 -1 -1 -2 -2 164.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.6773 163.6095 184.7095 183.7334 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 3 9 15 2 9 15 2 3 15 2 3 9 1 1 1 1 3 3 10 10 2 2 12 12 14 17 14 15 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 7 7 7 11 11 11 11 13 13 13 13 16 2 2 2 3 3 3 5 5 5 15 15 15 11 11 7 7 19 19 19 19 16 16 16 16 15 15 17 17 17 11 11 11 7 7 7 6 6 6 13 13 13 4 12 8 10 20 21 20 21 17 18 17 18 1 1 16 16 13 114.6707 10.3423 -82.9227 -58.819 44.2429 157.8419 177.5588 71.7769 -82.5115 41.2287 -174.6588 -58.7142 42.2324 158.6811 11.0596 136.0096 43.4379 -62.5422 -98.0637 155.9562 40.3828 -65.8337 -91.0985 162.6851 167.9618 9.9685 -152.1417 -6.3129 -40.6933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193711452 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:-.6072,-.0186,-1.2379;.1829,.4928,-.9811;-1.3381,.6385,-1.2212;1.8832,.1959,.3324;-.8582,-1.0776,1.3061;-1.6626,-1.5775,1.4506;-2.3593,1.9129,-.5567;-1.8675,2.0169,.288;-.8728,-.7925,.3683;-2.364,2.7773,-.9692;1.6146,1.1069,.0428;2.3973,1.5231,-.3211;.9565,-2.2648,-1.8304;.4539,-3.08,-1.851;.3014,-1.5502,-1.8798;1.9967,-1.4467,.6589;1.7862,-1.8568,-.2012;1.197,-1.5818,1.1838;-.73,1.8605,1.6395;.1532,1.8612,1.2436;-.8618,.9332,1.8811; 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0.000000 0.977669 0.000000 0.979465 1.548586 0.000000 2.950154 2.187912 3.629826 0.000000 2.774291 2.995239 3.137008 3.179624 0.000000 3.339238 3.758892 3.603187 4.115095 0.961746 0.000000 2.719006 2.961069 1.818046 4.681931 3.808344 4.160859 0.000000 2.859497 2.862346 2.181385 4.176346 3.412055 3.885380 0.985601 0.000000 1.820624 2.204463 2.228794 2.982065 0.983840 1.562786 3.210697 3.000141 0.000000 3.529828 3.685920 2.595209 5.400591 4.746397 5.092023 0.960439 1.568180 4.166740 0.000000 2.800583 1.873286 3.272899 0.995628 3.532975 4.481527 4.122294 3.608589 3.198482 4.725989 0.000000 3.556505 2.588089 4.008805 1.576167 4.479007 5.429988 4.824140 4.333912 4.141619 5.313245 0.961427 0.000000 2.748113 2.948471 3.684765 3.360571 3.794915 4.215238 5.453036 5.515861 3.196046 6.271509 3.867817 4.359808 0.000000 3.412509 3.764549 4.269538 4.319218 4.468708 4.732040 6.055717 6.226691 3.869529 6.857711 4.813614 5.281456 0.960148 0.000000 1.860307 2.242905 2.752860 3.264068 3.420666 3.851490 4.544781 4.693038 2.638409 5.346152 3.560336 4.146824 0.974993 1.562081 0.000000 3.483807 3.127204 4.335774 1.694131 2.857251 3.596382 5.586129 5.151049 2.915244 6.441299 2.665884 3.210167 2.803454 3.649865 3.082687 0.000000 3.216476 3.021010 4.159922 2.169671 3.104205 3.732417 5.642803 5.370919 2.929872 6.509067 3.037315 3.555512 1.883837 2.695010 2.338979 0.975199 0.000000 3.322852 3.143015 4.079183 2.116302 1.991420 2.684557 5.176958 4.716962 2.272821 6.077043 2.952658 3.688977 3.078735 3.875384 3.183989 0.971736 1.533620 0.000000 3.387736 3.043789 3.192020 3.295105 2.896565 3.585588 2.731561 1.776153 2.913061 3.291648 2.868981 3.609866 5.531877 6.380886 4.934545 4.264160 4.782263 3.817240 0.000000 3.143395 2.549016 3.144623 2.479050 3.046259 3.895102 3.114388 2.265703 2.953010 3.675579 1.951442 2.645201 5.069326 5.972397 4.546371 3.697656 4.234488 3.453917 0.973192 0.000000 3.251758 3.074350 3.207191 3.200907 2.031732 2.682847 3.032538 2.204096 2.274656 3.766853 3.062559 3.925461 5.138425 5.954252 4.606002 3.785246 4.308232 3.167545 0.971073 1.523386 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:.0718,1.3199,-.3522;.0424,.5753,-.9851;1.0051,1.6168,-.3635;-.9625,-1.3682,-.9909;-.0057,-.3469,1.8642;.0445,.0532,2.7374;2.782,1.3084,-.1338;2.7366,.3274,-.0508;.0155,.3887,1.2113;3.5862,1.5186,-.6149;-.1655,-1.1949,-1.5618;-.3678,-1.524,-2.4422;-2.6698,1.4126,-.1871;-3.209,2.1754,.0349;-1.7435,1.7117,-.2436;-2.1398,-1.3091,.226;-2.5759,-.4426,.1262;-1.5932,-1.2057,1.0228;2.1239,-1.3261,.1624;1.4727,-1.4877,-.5426;1.5734,-1.2494,.9587; 1.6357388 0.9152146 0.8097146 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= 2.82D-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 4.53510010e-02 6.48922907e-01 -5.21648556e-03 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 0.000628275 -0.002660746 0.001084613 0.001713876 0.002152468 -0.000198025 -0.000344024 -0.000135194 -0.001363641 0.002065688 -0.001183722 0.000617701 0.004345064 0.002672450 0.002574264 -0.002852627 -0.002389340 0.000947460 -0.000634692 -0.002954522 -0.000895595 0.000855356 0.001557307 0.002297160 -0.001055914 -0.000132157 -0.003711662 -0.001483015 0.003660259 -0.001435719 -0.004796889 0.001001606 0.000411844 0.002783151 0.001998327 -0.000747990 0.004170449 0.000867923 0.001869672 -0.001551335 -0.003467839 -0.001247414 -0.003681288 0.002726532 -0.000612735 0.001509788 0.001723206 0.000022996 -0.000138847 -0.001930643 -0.001805510 -0.003218394 -0.001229260 0.002377273 -0.002713594 0.001767933 -0.000735366 0.004255332 -0.000170508 -0.001359425 0.000143640 -0.003874078 0.001910100 0.004796889 0.002173345 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322782561514 -535.322783234595 -0.000000673081 -535.322783237389 -0.000000002794 -535.322783242052 -0.000000004663 -535.322783242785 -0.000000000733 -535.322783242798 -0.000000000013 -535.322783243 6 5.336041890452e+02 -2.059205792870e+03 5.938381232207e+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) PT6991.200S Mon Apr 24 06:09:04 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 -0.770717 0.348994 0.436579 0.394842 -0.679465 0.284631 -0.658732 0.376277 0.361785 0.272406 -0.760293 0.309801 -0.621710 0.263070 0.353560 -0.628248 0.373860 0.305599 -0.605027 0.332695 0.310093 -0.00000 -19.14253 -19.13885 -19.13275 -19.13120 -19.12469 -19.11855 -19.11658 -1.03949 -1.02790 -1.02327 -1.02023 -1.01167 -1.00462 -0.99898 -0.56472 -0.55701 -0.55323 -0.54249 -0.52928 -0.52547 -0.52371 -0.44834 -0.41828 -0.41473 -0.41303 -0.39784 -0.38740 -0.36790 -0.33943 -0.33768 -0.33489 -0.32536 -0.32175 -0.31615 -0.31138 -0.00337 0.02983 0.03197 0.03879 0.07675 0.08688 0.09252 0.11057 0.11732 0.12052 0.13444 0.14369 0.15690 0.16832 0.17237 0.17373 0.17994 0.18692 0.18844 0.20620 0.21073 0.21905 0.22310 0.22895 0.23148 0.23623 0.24708 0.24823 0.25073 0.25719 0.27158 0.27573 0.27825 0.28352 0.31967 0.33775 0.37362 0.39107 0.41427 0.44002 0.45656 0.49549 0.50622 0.51060 0.51973 0.52970 0.53784 0.54009 0.55926 0.56433 0.57844 0.59412 0.59584 0.61224 0.61952 0.65762 0.90265 0.91683 0.94299 0.95664 0.96913 0.97764 0.98990 0.99619 1.00431 1.00668 1.01401 1.03170 1.04568 1.04988 1.05356 1.05607 1.07021 1.08572 1.10632 1.14316 1.16181 1.21706 1.23333 1.24152 1.26067 1.27799 1.29193 1.30248 1.31690 1.32365 1.35758 1.37076 1.39216 1.39513 1.40666 1.42157 1.43676 1.45848 1.47422 1.48695 1.50795 1.54374 1.56662 1.58875 1.60816 1.63001 1.64071 1.68101 1.70935 1.72761 1.73936 1.77890 1.79174 1.81577 1.83570 1.86658 2.01268 2.01640 2.02707 2.03932 2.13289 2.16117 2.18374 2.22866 2.24972 2.28655 2.32660 2.34009 2.37294 2.41299 2.45335 2.45923 2.47673 2.49481 2.61312 2.63231 2.65032 2.65407 2.70514 2.73379 2.74575 2.77531 2.79639 2.83894 3.06179 3.07067 3.07943 3.08782 3.10523 3.11368 3.12526 3.13819 3.14662 3.15697 3.17035 3.17136 3.20069 3.21210 3.29322 3.30887 3.31941 3.32575 3.33652 3.35425 3.37300 3.67456 3.68978 3.70255 3.71810 3.72365 3.74646 3.77249 3.88089 3.89867 3.90424 3.91812 3.93190 3.93778 3.99052 4.95407 4.96938 4.99385 5.00968 5.03311 5.04065 5.08204 5.34726 5.37676 5.38129 5.41625 5.43378 5.44780 5.49837 5.62061 5.63714 5.64051 5.64821 5.66224 5.67483 5.68330 49.85599 49.87086 49.88856 49.89577 49.92165 49.93595 49.98387 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 -0.721148 0.336036 0.414887 0.377194 -0.671974 0.288408 -0.672776 0.371058 0.343276 0.284659 -0.747738 0.313133 -0.663766 0.301333 0.353177 -0.610256 0.349652 0.314404 -0.599691 0.333752 0.306380 0.00000 -5.02911661e-02 9.30332878e-01 -1.16476626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1278 2.3647 -0.2961 2.3866 -48.2827 -48.0215 -36.6589 -2.5524 -4.0153 4.1387 -3.9617 -3.7004 7.6621 -2.5524 -4.0153 4.1387 14.1646 19.6135 5.4182 -14.5810 42.9843 -11.1230 1.4957 -8.6470 -6.4487 -10.8417 -899.2009 -462.7162 -197.5323 -10.8633 -70.0053 -41.9904 11.5067 6.9856 39.3894 -230.4263 -222.8487 -116.0621 -8.1793 -12.0896 9.9572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3227832 7.759E-9 1.031E-5 -1.5084899,4.3469081,-2.8384182,5.1129526,-1.6932162,-1.6450087 C01[X(H14O7)] -0.4245968 -0.1951323 -0.8144055 -0.000006264 -0.000030114 0.000006688 -0.000006781 0.000017141 -0.000014365 -0.000000382 0.000012795 0.000017855 0.000001273 0.000011478 -0.000002065 0.000007456 0.000002842 0.000011866 -0.000005206 -0.000001364 -0.000001163 -0.000002717 -0.000010400 -0.000021588 0.000012348 0.000008691 0.000017824 0.000003493 0.000009790 -0.000016586 -0.000002645 0.000005695 0.000002493 -0.000003508 -0.000007744 0.000010769 0.000005403 0.000000121 -0.000001513 0.000000791 -0.000003453 0.000013532 -0.000000302 -0.000000386 -0.000003178 0.000004941 -0.000000791 -0.000001781 -0.000004626 -0.000020070 0.000012006 -0.000002675 0.000010906 -0.000024732 0.000002716 0.000004961 -0.000000042 -0.000019123 -0.000002916 -0.000017205 0.000005993 -0.000003433 0.000000109 0.000009814 -0.000003748 0.000011074 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:-.5893,-.0462,-1.2279;.2032,.4831,-1.0097;-1.3146,.609,-1.29;1.9034,.1805,.3336;-.8617,-1.0067,1.3605;-1.6097,-1.578,1.5583;-2.3483,1.92,-.5703;-1.8184,2.0732,.2465;-.9175,-.7841,.4038;-2.6814,2.7729,-.8603;1.6461,1.0896,.0195;2.4506,1.5307,-.268;.9266,-2.2819,-1.7342;.7006,-3.013,-2.3142;.2298,-1.606,-1.8254;1.8959,-1.458,.764;1.7314,-1.9454,-.0645;1.0565,-1.5297,1.2484;-.6419,1.8745,1.5622;.2415,1.8255,1.1569;-.8014,.9628,1.856; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF14 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:-.5893,-.0462,-1.2279;.2032,.4831,-1.0097;-1.3146,.609,-1.29;1.9034,.1805,.3336;-.8617,-1.0067,1.3605;-1.6097,-1.578,1.5583;-2.3483,1.92,-.5703;-1.8184,2.0732,.2465;-.9175,-.7841,.4038;-2.6814,2.7729,-.8603;1.6461,1.0896,.0195;2.4506,1.5307,-.268;.9266,-2.2819,-1.7342;.7006,-3.013,-2.3142;.2298,-1.606,-1.8254;1.8959,-1.458,.764;1.7314,-1.9454,-.0645;1.0565,-1.5297,1.2484;-.6419,1.8745,1.5622;.2415,1.8255,1.1569;-.8014,.9628,1.856; Optimization 7H2O-solo/ CONF14 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/CONF14/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 1 2 3 4 4 5 5 7 7 8 11 13 13 13 16 16 19 19 2 3 9 15 11 7 11 16 6 9 8 10 19 12 14 15 17 17 18 20 21 0.9777 0.9795 1.8206 1.8603 1.8733 1.818 0.9956 1.6941 0.9617 0.9838 0.9856 0.9604 1.7762 0.9614 0.9601 0.975 1.8838 0.9752 0.9717 0.9732 0.9711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 9 1 1 6 3 3 8 2 2 4 14 14 15 1 4 4 17 13 8 8 20 1 1 1 1 1 1 2 3 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 3 9 15 9 15 15 11 7 9 8 10 10 4 12 12 15 17 17 13 17 18 18 16 20 21 21 104.6052 99.5259 99.7185 101.2126 150.0681 91.5717 157.2616 151.4497 106.8771 97.7253 135.8883 107.3742 94.4047 128.9553 107.2804 107.6475 140.5245 105.333 149.9747 105.5604 101.6415 103.9439 156.1122 107.3615 102.7335 103.1694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 1 11 7 1 4 8 9 4 8 9 16 19 5 16 19 5 1 1 4 1 1 4 -1 -1 -1 -2 -2 -2 164.8606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.6773 163.6095 184.7095 183.7334 173.357 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 3 9 15 2 9 15 2 3 15 2 3 9 1 1 1 1 3 3 10 10 2 2 12 12 14 17 14 15 4 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 7 7 7 11 11 11 11 13 13 13 13 16 16 2 2 2 3 3 3 5 5 5 15 15 15 11 11 7 7 19 19 19 19 16 16 16 16 15 15 17 17 17 17 11 11 11 7 7 7 6 6 6 13 13 13 4 12 8 10 20 21 20 21 17 18 17 18 1 1 16 16 13 13 114.6707 10.3423 -82.9227 -58.819 44.2429 157.8419 177.5588 71.7769 -82.5115 41.2287 -174.6588 -58.7142 42.2324 158.6811 11.0596 136.0096 43.4379 -62.5422 -98.0637 155.9562 40.3828 -65.8337 -91.0985 162.6851 167.9618 9.9685 -152.1417 -6.3129 -40.6933 65.8633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00062 0.00069 0.00090 0.00127 0.00154 0.00228 0.00282 0.00378 0.00775 0.00841 0.00929 0.01019 0.01026 0.01214 0.01331 0.01457 0.01540 0.01572 0.01695 0.01768 0.01865 0.02018 0.02221 0.02276 0.02611 0.02707 0.02942 0.03233 0.04182 0.05149 0.05999 0.07257 0.07438 0.08004 0.08188 0.08487 0.13026 0.14130 0.15225 0.28173 0.41515 0.45062 0.46176 0.46580 0.47947 0.48029 0.48370 0.48855 0.49316 0.49969 0.54007 0.54229 0.54470 0.54672 0.57539 1.19169 Angle between quadratic step and forces= 77.67 degrees. 1 2 3 0.00101147 0.00000542 0.00000000 0.00000593 0.00000347 0.00000347 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 1.84753 1.85092 3.44048 3.51547 3.54000 3.43561 1.88146 3.20144 1.81744 1.85919 1.86252 1.81497 3.35644 1.81683 1.81442 1.84247 3.55994 1.84286 1.83631 1.83907 1.83506 1.82571 1.73706 1.74042 1.76649 2.61918 1.59823 2.74473 2.64330 1.86536 1.70563 2.37170 1.87403 1.64767 2.25069 1.87240 1.87880 2.45261 1.83841 2.61755 1.84238 1.77398 1.81416 2.72467 1.87381 1.79304 1.80065 2.87736 2.83925 2.85552 3.22379 3.20675 3.02565 2.00138 0.18051 -1.44727 -1.02658 0.77219 2.75486 3.09898 1.25274 -1.44010 0.71958 -3.04837 -1.02476 0.73709 2.76951 0.19303 2.37381 0.75813 -1.09157 -1.71153 2.72195 0.70481 -1.14901 -1.58997 2.83939 2.93149 0.17398 -2.65537 -0.11018 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-0.00032 -0.00047 -0.00039 -0.00105 -0.00097 0.00552 -0.00227 -0.00624 0.00415 -0.00287 -0.00326 -0.00004 0.00007 -0.00053 0.00019 0.00138 -0.00110 -0.00003 0.00029 0.00001 0.00005 0.00008 0.00001 -0.00071 0.00001 -0.00002 -0.00003 -0.00104 0.00000 -0.00000 0.00003 0.00001 -0.00018 0.00019 0.00022 -0.00015 0.00020 -0.00033 -0.00109 0.00086 -0.00010 -0.00015 0.00036 0.00007 0.00006 0.00046 -0.00008 0.00022 0.00332 0.00082 -0.00054 -0.00011 -0.00032 0.00001 0.00023 0.00019 0.00076 -0.00006 0.00014 -0.00021 0.00077 -0.00017 -0.00005 0.00011 -0.00121 -0.00108 -0.00081 0.00039 0.00050 -0.00032 0.00092 0.00103 0.00114 0.00190 0.00253 0.00175 0.00111 0.00129 -0.00115 -0.00091 0.00022 0.00002 -0.00012 -0.00032 -0.00047 -0.00039 -0.00105 -0.00097 0.00551 -0.00227 -0.00625 0.00415 -0.00287 -0.00326 1.84749 1.85100 3.43995 3.51566 3.54138 3.43451 1.88144 3.20174 1.81745 1.85924 1.86260 1.81497 3.35573 1.81684 1.81440 1.84244 3.55889 1.84286 1.83631 1.83909 1.83507 1.82553 1.73725 1.74063 1.76635 2.61938 1.59790 2.74364 2.64416 1.86526 1.70548 2.37206 1.87410 1.64774 2.25116 1.87232 1.87902 2.45594 1.83922 2.61701 1.84227 1.77365 1.81417 2.72490 1.87400 1.79380 1.80059 2.87750 2.83905 2.85629 3.22362 3.20670 3.02576 2.00017 0.17943 -1.44809 -1.02620 0.77269 2.75454 3.09990 1.25377 -1.43895 0.72148 -3.04584 -1.02301 0.73820 2.77079 0.19188 2.37290 0.75835 -1.09155 -1.71165 2.72163 0.70434 -1.14940 -1.59102 2.83842 2.93700 0.17172 -2.66162 -0.10603 -0.71311 1.14627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.004704 0.001012 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.839541e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 396.4600129568 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) -0.0193155958 0.000000 0.977669 0.000000 0.979465 1.548586 0.000000 2.950154 2.187912 3.629826 0.000000 2.774291 2.995239 3.137008 3.179624 0.000000 3.339238 3.758892 3.603187 4.115095 0.961746 0.000000 2.719006 2.961069 1.818046 4.681931 3.808344 4.160859 0.000000 2.859497 2.862346 2.181385 4.176346 3.412055 3.885380 0.985601 0.000000 1.820624 2.204463 2.228794 2.982065 0.983840 1.562786 3.210697 3.000141 0.000000 3.529828 3.685920 2.595209 5.400591 4.746397 5.092023 0.960439 1.568180 4.166740 0.000000 2.800583 1.873286 3.272899 0.995628 3.532975 4.481527 4.122294 3.608589 3.198482 4.725989 0.000000 3.556505 2.588089 4.008805 1.576167 4.479007 5.429988 4.824140 4.333912 4.141619 5.313245 0.961427 0.000000 2.748113 2.948471 3.684765 3.360571 3.794915 4.215238 5.453036 5.515861 3.196046 6.271509 3.867817 4.359808 0.000000 3.412509 3.764549 4.269538 4.319218 4.468708 4.732040 6.055717 6.226691 3.869529 6.857711 4.813614 5.281456 0.960148 0.000000 1.860307 2.242905 2.752860 3.264068 3.420666 3.851490 4.544781 4.693038 2.638409 5.346152 3.560336 4.146824 0.974993 1.562081 0.000000 3.483807 3.127204 4.335774 1.694131 2.857251 3.596382 5.586129 5.151049 2.915244 6.441299 2.665884 3.210167 2.803454 3.649865 3.082687 0.000000 3.216476 3.021010 4.159922 2.169671 3.104205 3.732417 5.642803 5.370919 2.929872 6.509067 3.037315 3.555512 1.883837 2.695010 2.338979 0.975199 0.000000 3.322852 3.143015 4.079183 2.116302 1.991420 2.684557 5.176958 4.716962 2.272821 6.077043 2.952658 3.688977 3.078735 3.875384 3.183989 0.971736 1.533620 0.000000 3.387736 3.043789 3.192020 3.295105 2.896565 3.585588 2.731561 1.776153 2.913061 3.291648 2.868981 3.609866 5.531877 6.380886 4.934545 4.264160 4.782263 3.817240 0.000000 3.143395 2.549016 3.144623 2.479050 3.046259 3.895102 3.114388 2.265703 2.953010 3.675579 1.951442 2.645201 5.069326 5.972397 4.546371 3.697656 4.234488 3.453917 0.973192 0.000000 3.251758 3.074350 3.207191 3.200907 2.031732 2.682847 3.032538 2.204096 2.274656 3.766853 3.062559 3.925461 5.138425 5.954252 4.606002 3.785246 4.308232 3.167545 0.971073 1.523386 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:.0718,1.3199,-.3522;.0424,.5753,-.9851;1.0051,1.6168,-.3635;-.9625,-1.3682,-.9909;-.0057,-.3469,1.8642;.0445,.0532,2.7374;2.782,1.3084,-.1338;2.7366,.3274,-.0508;.0155,.3887,1.2113;3.5862,1.5186,-.6149;-.1655,-1.1949,-1.5618;-.3678,-1.524,-2.4422;-2.6698,1.4126,-.1871;-3.209,2.1754,.0349;-1.7435,1.7117,-.2436;-2.1398,-1.3091,.226;-2.5759,-.4426,.1262;-1.5932,-1.2057,1.0228;2.1239,-1.3261,.1624;1.4727,-1.4877,-.5426;1.5734,-1.2494,.9587; 1.6357388 0.9152146 0.8097146 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= 2.82D-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 -535.322783242803 -535.322783243 1 5.336041904095e+02 -2.059205811103e+03 5.938381400900e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 3.05D+01 1.14D+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= 1.84D+00 1.91D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.66D-02 1.69D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.75D-05 7.55D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.03D-08 2.44D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.39D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.90D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.606 0.262 58.780 -0.811 0.264 58.150 72.992 0.559 69.223 -1.158 0.932 71.127 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1732.300S Mon Apr 24 06:12:42 2023 -19.14253 -19.13885 -19.13275 -19.13120 -19.12469 -19.11855 -19.11658 -1.03949 -1.02790 -1.02327 -1.02023 -1.01167 -1.00462 -0.99898 -0.56472 -0.55701 -0.55323 -0.54249 -0.52928 -0.52547 -0.52371 -0.44834 -0.41828 -0.41473 -0.41303 -0.39784 -0.38740 -0.36790 -0.33943 -0.33768 -0.33489 -0.32536 -0.32175 -0.31615 -0.31138 -0.00337 0.02983 0.03197 0.03879 0.07675 0.08688 0.09252 0.11057 0.11732 0.12052 0.13444 0.14369 0.15690 0.16832 0.17237 0.17373 0.17994 0.18692 0.18844 0.20620 0.21073 0.21905 0.22310 0.22895 0.23148 0.23623 0.24708 0.24823 0.25073 0.25719 0.27158 0.27573 0.27825 0.28352 0.31967 0.33775 0.37362 0.39107 0.41427 0.44002 0.45656 0.49549 0.50622 0.51060 0.51973 0.52970 0.53784 0.54009 0.55926 0.56433 0.57844 0.59412 0.59584 0.61224 0.61952 0.65762 0.90265 0.91683 0.94299 0.95664 0.96913 0.97764 0.98990 0.99619 1.00431 1.00668 1.01401 1.03170 1.04568 1.04988 1.05356 1.05607 1.07021 1.08572 1.10632 1.14316 1.16181 1.21706 1.23333 1.24152 1.26067 1.27799 1.29193 1.30248 1.31690 1.32365 1.35758 1.37076 1.39216 1.39513 1.40666 1.42157 1.43676 1.45848 1.47422 1.48695 1.50795 1.54374 1.56662 1.58875 1.60816 1.63001 1.64071 1.68101 1.70935 1.72761 1.73936 1.77890 1.79174 1.81577 1.83570 1.86658 2.01268 2.01640 2.02707 2.03932 2.13289 2.16117 2.18374 2.22866 2.24972 2.28655 2.32660 2.34009 2.37294 2.41299 2.45335 2.45923 2.47673 2.49481 2.61312 2.63231 2.65032 2.65407 2.70514 2.73379 2.74575 2.77531 2.79639 2.83894 3.06179 3.07067 3.07943 3.08782 3.10523 3.11368 3.12526 3.13819 3.14662 3.15697 3.17035 3.17136 3.20069 3.21210 3.29322 3.30887 3.31941 3.32575 3.33652 3.35425 3.37300 3.67456 3.68978 3.70255 3.71810 3.72365 3.74646 3.77249 3.88089 3.89867 3.90424 3.91812 3.93190 3.93778 3.99052 4.95407 4.96938 4.99385 5.00968 5.03311 5.04065 5.08204 5.34726 5.37676 5.38129 5.41625 5.43378 5.44780 5.49837 5.62061 5.63714 5.64051 5.64821 5.66224 5.67483 5.68330 49.85599 49.87086 49.88856 49.89577 49.92165 49.93595 49.98387 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 -0.721148 0.336036 0.414887 0.377194 -0.671973 0.288407 -0.672776 0.371058 0.343275 0.284659 -0.747738 0.313133 -0.663766 0.301333 0.353177 -0.610256 0.349652 0.314404 -0.599691 0.333752 0.306380 -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 0.029775 -0.040291 -0.017059 -0.057411 -0.009256 0.053800 0.040442 -0.00000 -5.02910924e-02 9.30332549e-01 -1.16476367e-01 6.56061550e+01 2.61822897e-01 5.87795614e+01 -8.10974587e-01 2.63949835e-01 5.81500066e+01 -2.4673 -0.0007 -0.0007 0.0003 1.8405 6.7284 38.7457 62.0799 69.4068 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 38.7434 62.0782 69.4065 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0.116912e+01 0.067858 0.156249 21 0.114751e+01 0.059757 0.137595 22 0.113416e+01 0.054676 0.125896 23 0.111645e+01 0.047840 0.110157 24 0.111393e+01 0.046858 0.107895 25 0.107480e+01 0.031327 0.072134 26 0.106770e+01 0.028449 0.065507 27 0.105875e+01 0.024794 0.057091 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.788286e+06 5.896684 13.577616 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1278 2.3647 -0.2961 2.3866 -48.2827 -48.0215 -36.6589 -2.5524 -4.0153 4.1387 -3.9617 -3.7004 7.6621 -2.5524 -4.0153 4.1387 14.1646 19.6135 5.4182 -14.5810 42.9843 -11.1230 1.4957 -8.6470 -6.4487 -10.8417 -899.2009 -462.7162 -197.5323 -10.8633 -70.0054 -41.9904 11.5068 6.9856 39.3894 -230.4263 -222.8487 -116.0621 -8.1792 -12.0896 9.9572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3227832 1.606E-9 1.031E-5 0.1765163 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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:-.5893,-.0462,-1.2279;.2032,.4831,-1.0097;-1.3146,.609,-1.29;1.9034,.1805,.3336;-.8617,-1.0067,1.3605;-1.6097,-1.578,1.5583;-2.3483,1.92,-.5703;-1.8184,2.0732,.2465;-.9175,-.7841,.4038;-2.6814,2.7729,-.8603;1.6461,1.0896,.0195;2.4506,1.5307,-.268;.9266,-2.2819,-1.7342;.7006,-3.013,-2.3142;.2298,-1.606,-1.8254;1.8959,-1.458,.764;1.7314,-1.9454,-.0645;1.0565,-1.5297,1.2484;-.6419,1.8745,1.5622;.2415,1.8255,1.1569;-.8014,.9628,1.856; 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:-.5893,-.0462,-1.2279;.2032,.4831,-1.0097;-1.3146,.609,-1.29;1.9034,.1805,.3336;-.8617,-1.0067,1.3605;-1.6097,-1.578,1.5583;-2.3483,1.92,-.5703;-1.8184,2.0732,.2465;-.9175,-.7841,.4038;-2.6814,2.7729,-.8603;1.6461,1.0896,.0195;2.4506,1.5307,-.268;.9266,-2.2819,-1.7342;.7006,-3.013,-2.3142;.2298,-1.606,-1.8254;1.8959,-1.458,.764;1.7314,-1.9454,-.0645;1.0565,-1.5297,1.2484;-.6419,1.8745,1.5622;.2415,1.8255,1.1569;-.8014,.9628,1.856; 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/ CONF14 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 35 396.4600129568 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) -0.0193155958 0.000000 0.977669 0.000000 0.979465 1.548586 0.000000 2.950154 2.187912 3.629826 0.000000 2.774291 2.995239 3.137008 3.179624 0.000000 3.339238 3.758892 3.603187 4.115095 0.961746 0.000000 2.719006 2.961069 1.818046 4.681931 3.808344 4.160859 0.000000 2.859497 2.862346 2.181385 4.176346 3.412055 3.885380 0.985601 0.000000 1.820624 2.204463 2.228794 2.982065 0.983840 1.562786 3.210697 3.000141 0.000000 3.529828 3.685920 2.595209 5.400591 4.746397 5.092023 0.960439 1.568180 4.166740 0.000000 2.800583 1.873286 3.272899 0.995628 3.532975 4.481527 4.122294 3.608589 3.198482 4.725989 0.000000 3.556505 2.588089 4.008805 1.576167 4.479007 5.429988 4.824140 4.333912 4.141619 5.313245 0.961427 0.000000 2.748113 2.948471 3.684765 3.360571 3.794915 4.215238 5.453036 5.515861 3.196046 6.271509 3.867817 4.359808 0.000000 3.412509 3.764549 4.269538 4.319218 4.468708 4.732040 6.055717 6.226691 3.869529 6.857711 4.813614 5.281456 0.960148 0.000000 1.860307 2.242905 2.752860 3.264068 3.420666 3.851490 4.544781 4.693038 2.638409 5.346152 3.560336 4.146824 0.974993 1.562081 0.000000 3.483807 3.127204 4.335774 1.694131 2.857251 3.596382 5.586129 5.151049 2.915244 6.441299 2.665884 3.210167 2.803454 3.649865 3.082687 0.000000 3.216476 3.021010 4.159922 2.169671 3.104205 3.732417 5.642803 5.370919 2.929872 6.509067 3.037315 3.555512 1.883837 2.695010 2.338979 0.975199 0.000000 3.322852 3.143015 4.079183 2.116302 1.991420 2.684557 5.176958 4.716962 2.272821 6.077043 2.952658 3.688977 3.078735 3.875384 3.183989 0.971736 1.533620 0.000000 3.387736 3.043789 3.192020 3.295105 2.896565 3.585588 2.731561 1.776153 2.913061 3.291648 2.868981 3.609866 5.531877 6.380886 4.934545 4.264160 4.782263 3.817240 0.000000 3.143395 2.549016 3.144623 2.479050 3.046259 3.895102 3.114388 2.265703 2.953010 3.675579 1.951442 2.645201 5.069326 5.972397 4.546371 3.697656 4.234488 3.453917 0.973192 0.000000 3.251758 3.074350 3.207191 3.200907 2.031732 2.682847 3.032538 2.204096 2.274656 3.766853 3.062559 3.925461 5.138425 5.954252 4.606002 3.785246 4.308232 3.167545 0.971073 1.523386 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:.0718,1.3199,-.3522;.0424,.5753,-.9851;1.0051,1.6168,-.3635;-.9625,-1.3682,-.9909;-.0057,-.3469,1.8642;.0445,.0532,2.7374;2.782,1.3084,-.1338;2.7366,.3274,-.0508;.0155,.3887,1.2113;3.5862,1.5186,-.6149;-.1655,-1.1949,-1.5618;-.3678,-1.524,-2.4422;-2.6698,1.4126,-.1871;-3.209,2.1754,.0349;-1.7435,1.7117,-.2436;-2.1398,-1.3091,.226;-2.5759,-.4426,.1262;-1.5932,-1.2057,1.0228;2.1239,-1.3261,.1624;1.4727,-1.4877,-.5426;1.5734,-1.2494,.9587; 1.6357388 0.9152146 0.8097146 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= 2.82D-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 -535.322783242802 -535.322783243 1 5.336041885552e+02 -2.059205810146e+03 5.938381409868e+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. PT30.800S Mon Apr 24 06:12:46 2023 -19.14253 -19.13885 -19.13275 -19.13120 -19.12469 -19.11855 -19.11658 -1.03949 -1.02790 -1.02327 -1.02023 -1.01167 -1.00462 -0.99898 -0.56472 -0.55701 -0.55323 -0.54249 -0.52928 -0.52547 -0.52371 -0.44834 -0.41828 -0.41473 -0.41303 -0.39784 -0.38740 -0.36790 -0.33943 -0.33768 -0.33489 -0.32536 -0.32175 -0.31615 -0.31138 -0.00337 0.02983 0.03197 0.03879 0.07675 0.08688 0.09252 0.11057 0.11732 0.12052 0.13444 0.14369 0.15690 0.16832 0.17237 0.17373 0.17994 0.18692 0.18844 0.20620 0.21073 0.21905 0.22310 0.22895 0.23148 0.23623 0.24708 0.24823 0.25073 0.25719 0.27158 0.27573 0.27825 0.28352 0.31967 0.33775 0.37362 0.39107 0.41427 0.44002 0.45656 0.49549 0.50622 0.51060 0.51973 0.52970 0.53784 0.54009 0.55926 0.56433 0.57844 0.59412 0.59584 0.61224 0.61952 0.65762 0.90265 0.91683 0.94299 0.95664 0.96913 0.97764 0.98990 0.99619 1.00431 1.00668 1.01401 1.03170 1.04568 1.04988 1.05356 1.05607 1.07021 1.08572 1.10632 1.14316 1.16181 1.21706 1.23333 1.24152 1.26067 1.27799 1.29193 1.30248 1.31690 1.32365 1.35758 1.37076 1.39216 1.39513 1.40666 1.42157 1.43676 1.45848 1.47422 1.48695 1.50795 1.54374 1.56662 1.58875 1.60816 1.63001 1.64071 1.68101 1.70935 1.72761 1.73936 1.77890 1.79174 1.81577 1.83570 1.86658 2.01268 2.01640 2.02707 2.03932 2.13289 2.16117 2.18374 2.22866 2.24972 2.28655 2.32660 2.34009 2.37294 2.41299 2.45335 2.45923 2.47673 2.49481 2.61312 2.63231 2.65032 2.65407 2.70514 2.73379 2.74575 2.77531 2.79639 2.83894 3.06179 3.07067 3.07943 3.08782 3.10523 3.11368 3.12526 3.13819 3.14662 3.15697 3.17035 3.17136 3.20069 3.21210 3.29322 3.30887 3.31941 3.32575 3.33652 3.35425 3.37300 3.67456 3.68978 3.70255 3.71810 3.72365 3.74646 3.77249 3.88089 3.89867 3.90424 3.91812 3.93190 3.93778 3.99052 4.95407 4.96938 4.99385 5.00968 5.03311 5.04065 5.08204 5.34726 5.37676 5.38129 5.41625 5.43378 5.44780 5.49837 5.62061 5.63714 5.64051 5.64821 5.66224 5.67483 5.68330 49.85599 49.87086 49.88856 49.89577 49.92165 49.93595 49.98387 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 -0.721148 0.336036 0.414887 0.377194 -0.671974 0.288408 -0.672776 0.371058 0.343276 0.284659 -0.747738 0.313133 -0.663766 0.301333 0.353177 -0.610256 0.349652 0.314404 -0.599691 0.333752 0.306380 -0.00000 -0.1278 2.3647 -0.2961 2.3866 -48.2827 -48.0215 -36.6589 -2.5524 -4.0153 4.1387 -3.9617 -3.7004 7.6621 -2.5524 -4.0153 4.1387 14.1646 19.6135 5.4182 -14.5810 42.9843 -11.1230 1.4957 -8.6470 -6.4487 -10.8417 -899.2009 -462.7162 -197.5323 -10.8633 -70.0054 -41.9904 11.5067 6.9856 39.3894 -230.4263 -222.8487 -116.0621 -8.1792 -12.0896 9.9572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3227832 RMSD=1.730e-09 Dipole=-0.4245969,-0.1951323,-0.8144054 Quadrupole=-1.5084898,4.346908,-2.8384182,5.1129532,-1.6932154,-1.6450085 PG=C01 [X(H14O7)] 0 -0.5892743341 -0.046239593 -1.2279209383 0 0.2031736102 0.4831349024 -1.0096861425 0 -1.3146197578 0.6090261781 -1.289995763 0 1.9034255186 0.1804861481 0.3336335004 0 -0.8617414295 -1.0066842118 1.3605142189 0 -1.6096710909 -1.5780393979 1.5582749215 0 -2.3483335592 1.920023624 -0.5702643822 0 -1.818370703 2.0732369769 0.2464819519 0 -0.9174507252 -0.7841110364 0.4038012276 0 -2.681361905 2.7729235101 -0.8602582135 0 1.6461349508 1.0895642155 0.0195404907 0 2.4505578069 1.5306752102 -0.2679781629 0 0.9265556341 -2.2818747343 -1.7342011942 0 0.7006273281 -3.0129671398 -2.3141538675 0 0.2297992295 -1.6059923337 -1.8254429007 0 1.8958572959 -1.4580469503 0.7640211192 0 1.7313730825 -1.9453911842 -0.0645042512 0 1.0565037085 -1.5296764977 1.2484018389 0 -0.6419064765 1.8744754483 1.5622119246 0 0.2415155458 1.8254641804 1.156915366 0 -0.8014056343 0.9627696969 1.8560420334 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:-.5893,-.0462,-1.2279;.2032,.4831,-1.0097;-1.3146,.609,-1.29;1.9034,.1805,.3336;-.8617,-1.0067,1.3605;-1.6097,-1.578,1.5583;-2.3483,1.92,-.5703;-1.8184,2.0732,.2465;-.9175,-.7841,.4038;-2.6814,2.7729,-.8603;1.6461,1.0896,.0195;2.4506,1.5307,-.268;.9266,-2.2819,-1.7342;.7006,-3.013,-2.3142;.2298,-1.606,-1.8254;1.8959,-1.458,.764;1.7314,-1.9454,-.0645;1.0565,-1.5297,1.2484;-.6419,1.8745,1.5622;.2415,1.8255,1.1569;-.8014,.9628,1.856; 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/ CONF14 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 35 396.4600129568 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) -0.0193155958 0.000000 0.977669 0.000000 0.979465 1.548586 0.000000 2.950154 2.187912 3.629826 0.000000 2.774291 2.995239 3.137008 3.179624 0.000000 3.339238 3.758892 3.603187 4.115095 0.961746 0.000000 2.719006 2.961069 1.818046 4.681931 3.808344 4.160859 0.000000 2.859497 2.862346 2.181385 4.176346 3.412055 3.885380 0.985601 0.000000 1.820624 2.204463 2.228794 2.982065 0.983840 1.562786 3.210697 3.000141 0.000000 3.529828 3.685920 2.595209 5.400591 4.746397 5.092023 0.960439 1.568180 4.166740 0.000000 2.800583 1.873286 3.272899 0.995628 3.532975 4.481527 4.122294 3.608589 3.198482 4.725989 0.000000 3.556505 2.588089 4.008805 1.576167 4.479007 5.429988 4.824140 4.333912 4.141619 5.313245 0.961427 0.000000 2.748113 2.948471 3.684765 3.360571 3.794915 4.215238 5.453036 5.515861 3.196046 6.271509 3.867817 4.359808 0.000000 3.412509 3.764549 4.269538 4.319218 4.468708 4.732040 6.055717 6.226691 3.869529 6.857711 4.813614 5.281456 0.960148 0.000000 1.860307 2.242905 2.752860 3.264068 3.420666 3.851490 4.544781 4.693038 2.638409 5.346152 3.560336 4.146824 0.974993 1.562081 0.000000 3.483807 3.127204 4.335774 1.694131 2.857251 3.596382 5.586129 5.151049 2.915244 6.441299 2.665884 3.210167 2.803454 3.649865 3.082687 0.000000 3.216476 3.021010 4.159922 2.169671 3.104205 3.732417 5.642803 5.370919 2.929872 6.509067 3.037315 3.555512 1.883837 2.695010 2.338979 0.975199 0.000000 3.322852 3.143015 4.079183 2.116302 1.991420 2.684557 5.176958 4.716962 2.272821 6.077043 2.952658 3.688977 3.078735 3.875384 3.183989 0.971736 1.533620 0.000000 3.387736 3.043789 3.192020 3.295105 2.896565 3.585588 2.731561 1.776153 2.913061 3.291648 2.868981 3.609866 5.531877 6.380886 4.934545 4.264160 4.782263 3.817240 0.000000 3.143395 2.549016 3.144623 2.479050 3.046259 3.895102 3.114388 2.265703 2.953010 3.675579 1.951442 2.645201 5.069326 5.972397 4.546371 3.697656 4.234488 3.453917 0.973192 0.000000 3.251758 3.074350 3.207191 3.200907 2.031732 2.682847 3.032538 2.204096 2.274656 3.766853 3.062559 3.925461 5.138425 5.954252 4.606002 3.785246 4.308232 3.167545 0.971073 1.523386 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:.0718,1.3199,-.3522;.0424,.5753,-.9851;1.0051,1.6168,-.3635;-.9625,-1.3682,-.9909;-.0057,-.3469,1.8642;.0445,.0532,2.7374;2.782,1.3084,-.1338;2.7366,.3274,-.0508;.0155,.3887,1.2113;3.5862,1.5186,-.6149;-.1655,-1.1949,-1.5618;-.3678,-1.524,-2.4422;-2.6698,1.4126,-.1871;-3.209,2.1754,.0349;-1.7435,1.7117,-.2436;-2.1398,-1.3091,.226;-2.5759,-.4426,.1262;-1.5932,-1.2057,1.0228;2.1239,-1.3261,.1624;1.4727,-1.4877,-.5426;1.5734,-1.2494,.9587; 1.6357388 0.9152146 0.8097146 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= 2.82D-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 -535.322783242801 -535.322783243 1 5.336041885552e+02 -2.059205810146e+03 5.938381409868e+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 7.5372 164.50 0.0389 0.000 35 36 0.68938 -535.045795626 2 Singlet-A 7.6565 161.93 0.0651 0.000 32 36 0.10080 34 36 0.68499 3 Singlet-A 7.7813 159.34 0.0053 0.000 32 36 0.59614 32 37 -0.11808 32 38 0.17905 33 36 -0.24998 34 36 -0.11070 4 Singlet-A 7.8025 158.90 0.0553 0.000 32 36 0.24758 33 36 0.60873 33 38 -0.12175 33 39 -0.16008 5 Singlet-A 8.0301 154.40 0.0341 0.000 29 36 0.29586 30 36 -0.24137 31 36 0.52704 32 38 -0.11927 6 Singlet-A 8.1127 152.83 0.1000 0.000 29 37 0.10266 30 36 0.57797 30 37 0.13631 31 36 0.29835 7 Singlet-A 8.1261 152.58 0.0228 0.000 29 36 0.57302 30 36 0.17808 30 37 0.12051 31 36 -0.28025 8 Singlet-A 8.4641 146.48 0.0136 0.000 33 36 -0.19665 33 37 0.16727 33 38 -0.19076 33 39 -0.35265 35 37 0.35641 35 38 -0.10222 35 39 -0.27806 9 Singlet-A 8.5084 145.72 0.0063 0.000 29 36 -0.14086 33 37 -0.13539 33 39 0.15370 34 37 -0.15968 35 37 0.51279 35 38 0.34050 35 39 0.10213 10 Singlet-A 8.5879 144.37 0.0159 0.000 33 37 -0.12173 34 37 0.62421 34 38 0.17639 34 39 0.10279 11 Singlet-A 8.6011 144.15 0.0086 0.000 31 36 0.16560 31 38 -0.12902 32 36 -0.25133 32 37 -0.32034 32 38 0.46335 32 39 -0.19220 12 Singlet-A 8.6765 142.90 0.0310 0.000 33 37 0.16838 33 38 -0.11345 33 39 -0.23429 34 38 -0.24739 34 39 0.10222 35 37 -0.19304 35 38 0.48362 35 39 0.14907 13 Singlet-A 8.7132 142.29 0.0041 0.000 33 37 0.12051 33 38 -0.11281 33 39 -0.17842 34 38 0.54366 34 39 -0.11105 35 39 0.31980 14 Singlet-A 8.7992 140.90 0.0012 0.000 34 37 0.11741 34 38 -0.27751 35 37 0.15891 35 38 -0.28304 35 39 0.49424 15 Singlet-A 8.8759 139.69 0.0051 0.000 29 37 0.17184 29 38 0.10210 30 36 -0.19495 30 37 0.25347 30 39 0.16106 31 37 0.29789 32 37 0.32103 32 38 0.18672 33 37 -0.12850 34 39 -0.18413 16 Singlet-A 8.9260 138.90 0.0061 0.000 30 37 0.21258 33 37 0.52106 33 38 0.33848 33 39 0.13238 17 Singlet-A 8.9829 138.02 0.0026 0.000 28 36 -0.34989 30 37 -0.24160 30 38 -0.14492 31 37 0.12201 32 37 0.35344 32 38 0.14839 33 38 0.22322 34 39 0.10455 35 39 -0.11999 18 Singlet-A 9.0095 137.61 0.0160 0.000 28 36 -0.21746 29 36 -0.10169 30 37 0.31476 30 38 0.11683 33 38 -0.10604 34 38 0.10592 34 39 0.48455 19 Singlet-A 9.0157 137.52 0.0102 0.000 28 36 0.45543 29 37 -0.14552 29 38 -0.11902 30 37 -0.11706 32 37 0.25780 32 38 0.23049 33 37 0.13556 34 39 0.24255 20 Singlet-A 9.0465 137.05 0.0119 0.000 29 36 0.12152 29 37 0.36363 29 38 0.19465 29 39 -0.10984 30 37 -0.13189 30 38 -0.15490 31 38 0.29537 33 37 0.12944 33 38 -0.19926 33 39 0.15493 34 39 0.19581 PT1520.300S Mon Apr 24 06:15:58 2023 -19.14253 -19.13885 -19.13275 -19.13120 -19.12469 -19.11855 -19.11658 -1.03949 -1.02790 -1.02327 -1.02023 -1.01167 -1.00462 -0.99898 -0.56472 -0.55701 -0.55323 -0.54249 -0.52928 -0.52547 -0.52371 -0.44834 -0.41828 -0.41473 -0.41303 -0.39784 -0.38740 -0.36790 -0.33943 -0.33768 -0.33489 -0.32536 -0.32175 -0.31615 -0.31138 -0.00337 0.02983 0.03197 0.03879 0.07675 0.08688 0.09252 0.11057 0.11732 0.12052 0.13444 0.14369 0.15690 0.16832 0.17237 0.17373 0.17994 0.18692 0.18844 0.20620 0.21073 0.21905 0.22310 0.22895 0.23148 0.23623 0.24708 0.24823 0.25073 0.25719 0.27158 0.27573 0.27825 0.28352 0.31967 0.33775 0.37362 0.39107 0.41427 0.44002 0.45656 0.49549 0.50622 0.51060 0.51973 0.52970 0.53784 0.54009 0.55926 0.56433 0.57844 0.59412 0.59584 0.61224 0.61952 0.65762 0.90265 0.91683 0.94299 0.95664 0.96913 0.97764 0.98990 0.99619 1.00431 1.00668 1.01401 1.03170 1.04568 1.04988 1.05356 1.05607 1.07021 1.08572 1.10632 1.14316 1.16181 1.21706 1.23333 1.24152 1.26067 1.27799 1.29193 1.30248 1.31690 1.32365 1.35758 1.37076 1.39216 1.39513 1.40666 1.42157 1.43676 1.45848 1.47422 1.48695 1.50795 1.54374 1.56662 1.58875 1.60816 1.63001 1.64071 1.68101 1.70935 1.72761 1.73936 1.77890 1.79174 1.81577 1.83570 1.86658 2.01268 2.01640 2.02707 2.03932 2.13289 2.16117 2.18374 2.22866 2.24972 2.28655 2.32660 2.34009 2.37294 2.41299 2.45335 2.45923 2.47673 2.49481 2.61312 2.63231 2.65032 2.65407 2.70514 2.73379 2.74575 2.77531 2.79639 2.83894 3.06179 3.07067 3.07943 3.08782 3.10523 3.11368 3.12526 3.13819 3.14662 3.15697 3.17035 3.17136 3.20069 3.21210 3.29322 3.30887 3.31941 3.32575 3.33652 3.35425 3.37300 3.67456 3.68978 3.70255 3.71810 3.72365 3.74646 3.77249 3.88089 3.89867 3.90424 3.91812 3.93190 3.93778 3.99052 4.95407 4.96938 4.99385 5.00968 5.03311 5.04065 5.08204 5.34726 5.37676 5.38129 5.41625 5.43378 5.44780 5.49837 5.62061 5.63714 5.64051 5.64821 5.66224 5.67483 5.68330 49.85599 49.87086 49.88856 49.89577 49.92165 49.93595 49.98387 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 -0.721148 0.336036 0.414887 0.377194 -0.671974 0.288408 -0.672776 0.371058 0.343276 0.284659 -0.747738 0.313133 -0.663766 0.301333 0.353177 -0.610256 0.349652 0.314404 -0.599691 0.333752 0.306380 -0.00000 -0.1278 2.3647 -0.2961 2.3866 -48.2827 -48.0215 -36.6589 -2.5524 -4.0153 4.1387 -3.9617 -3.7004 7.6621 -2.5524 -4.0153 4.1387 14.1646 19.6135 5.4182 -14.5810 42.9843 -11.1230 1.4957 -8.6470 -6.4487 -10.8417 -899.2009 -462.7162 -197.5323 -10.8633 -70.0054 -41.9904 11.5067 6.9856 39.3894 -230.4263 -222.8487 -116.0621 -8.1792 -12.0896 9.9572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3227832 RMSD=1.730e-09 PG=C01 [X(H14O7)] 0 -0.5892743341 -0.046239593 -1.2279209383 0 0.2031736102 0.4831349024 -1.0096861425 0 -1.3146197578 0.6090261781 -1.289995763 0 1.9034255186 0.1804861481 0.3336335004 0 -0.8617414295 -1.0066842118 1.3605142189 0 -1.6096710909 -1.5780393979 1.5582749215 0 -2.3483335592 1.920023624 -0.5702643822 0 -1.818370703 2.0732369769 0.2464819519 0 -0.9174507252 -0.7841110364 0.4038012276 0 -2.681361905 2.7729235101 -0.8602582135 0 1.6461349508 1.0895642155 0.0195404907 0 2.4505578069 1.5306752102 -0.2679781629 0 0.9265556341 -2.2818747343 -1.7342011942 0 0.7006273281 -3.0129671398 -2.3141538675 0 0.2297992295 -1.6059923337 -1.8254429007 0 1.8958572959 -1.4580469503 0.7640211192 0 1.7313730825 -1.9453911842 -0.0645042512 0 1.0565037085 -1.5296764977 1.2484018389 0 -0.6419064765 1.8744754483 1.5622119246 0 0.2415155458 1.8254641804 1.156915366 0 -0.8014056343 0.9627696969 1.8560420334 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:-.5893,-.0462,-1.2279;.2032,.4831,-1.0097;-1.3146,.609,-1.29;1.9034,.1805,.3336;-.8617,-1.0067,1.3605;-1.6097,-1.578,1.5583;-2.3483,1.92,-.5703;-1.8184,2.0732,.2465;-.9175,-.7841,.4038;-2.6814,2.7729,-.8603;1.6461,1.0896,.0195;2.4506,1.5307,-.268;.9266,-2.2819,-1.7342;.7006,-3.013,-2.3142;.2298,-1.606,-1.8254;1.8959,-1.458,.764;1.7314,-1.9454,-.0645;1.0565,-1.5297,1.2484;-.6419,1.8745,1.5622;.2415,1.8255,1.1569;-.8014,.9628,1.856; 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/ CONF14 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 35 396.4600129568 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) -0.0193155958 0.000000 0.977669 0.000000 0.979465 1.548586 0.000000 2.950154 2.187912 3.629826 0.000000 2.774291 2.995239 3.137008 3.179624 0.000000 3.339238 3.758892 3.603187 4.115095 0.961746 0.000000 2.719006 2.961069 1.818046 4.681931 3.808344 4.160859 0.000000 2.859497 2.862346 2.181385 4.176346 3.412055 3.885380 0.985601 0.000000 1.820624 2.204463 2.228794 2.982065 0.983840 1.562786 3.210697 3.000141 0.000000 3.529828 3.685920 2.595209 5.400591 4.746397 5.092023 0.960439 1.568180 4.166740 0.000000 2.800583 1.873286 3.272899 0.995628 3.532975 4.481527 4.122294 3.608589 3.198482 4.725989 0.000000 3.556505 2.588089 4.008805 1.576167 4.479007 5.429988 4.824140 4.333912 4.141619 5.313245 0.961427 0.000000 2.748113 2.948471 3.684765 3.360571 3.794915 4.215238 5.453036 5.515861 3.196046 6.271509 3.867817 4.359808 0.000000 3.412509 3.764549 4.269538 4.319218 4.468708 4.732040 6.055717 6.226691 3.869529 6.857711 4.813614 5.281456 0.960148 0.000000 1.860307 2.242905 2.752860 3.264068 3.420666 3.851490 4.544781 4.693038 2.638409 5.346152 3.560336 4.146824 0.974993 1.562081 0.000000 3.483807 3.127204 4.335774 1.694131 2.857251 3.596382 5.586129 5.151049 2.915244 6.441299 2.665884 3.210167 2.803454 3.649865 3.082687 0.000000 3.216476 3.021010 4.159922 2.169671 3.104205 3.732417 5.642803 5.370919 2.929872 6.509067 3.037315 3.555512 1.883837 2.695010 2.338979 0.975199 0.000000 3.322852 3.143015 4.079183 2.116302 1.991420 2.684557 5.176958 4.716962 2.272821 6.077043 2.952658 3.688977 3.078735 3.875384 3.183989 0.971736 1.533620 0.000000 3.387736 3.043789 3.192020 3.295105 2.896565 3.585588 2.731561 1.776153 2.913061 3.291648 2.868981 3.609866 5.531877 6.380886 4.934545 4.264160 4.782263 3.817240 0.000000 3.143395 2.549016 3.144623 2.479050 3.046259 3.895102 3.114388 2.265703 2.953010 3.675579 1.951442 2.645201 5.069326 5.972397 4.546371 3.697656 4.234488 3.453917 0.973192 0.000000 3.251758 3.074350 3.207191 3.200907 2.031732 2.682847 3.032538 2.204096 2.274656 3.766853 3.062559 3.925461 5.138425 5.954252 4.606002 3.785246 4.308232 3.167545 0.971073 1.523386 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:.0718,1.3199,-.3522;.0424,.5753,-.9851;1.0051,1.6168,-.3635;-.9625,-1.3682,-.9909;-.0057,-.3469,1.8642;.0445,.0532,2.7374;2.782,1.3084,-.1338;2.7366,.3274,-.0508;.0155,.3887,1.2113;3.5862,1.5186,-.6149;-.1655,-1.1949,-1.5618;-.3678,-1.524,-2.4422;-2.6698,1.4126,-.1871;-3.209,2.1754,.0349;-1.7435,1.7117,-.2436;-2.1398,-1.3091,.226;-2.5759,-.4426,.1262;-1.5932,-1.2057,1.0228;2.1239,-1.3261,.1624;1.4727,-1.4877,-.5426;1.5734,-1.2494,.9587; 1.6357388 0.9152146 0.8097146 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= 1.77D-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 -535.328511729571 -535.344411495238 -0.015899765667 -535.344521609581 -0.000110114343 -535.344584246156 -0.000062636576 -535.344596815804 -0.000012569648 -535.344597083475 -0.000000267671 -535.344597111000 -0.000000027524 -535.344597116007 -0.000000005008 -535.344597116061 -0.000000000054 -535.344597116 9 5.335436476141e+02 -2.059288789610e+03 5.939598475189e+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. PT497.800S Mon Apr 24 06:17:01 2023 -19.14045 -19.13728 -19.13167 -19.12915 -19.12342 -19.11876 -19.11622 -1.03666 -1.02512 -1.02077 -1.01773 -1.00916 -1.00289 -0.99680 -0.56188 -0.55395 -0.55063 -0.53981 -0.52675 -0.52398 -0.52198 -0.44730 -0.41788 -0.41398 -0.41209 -0.39713 -0.38753 -0.36796 -0.33815 -0.33670 -0.33376 -0.32482 -0.32100 -0.31656 -0.31140 -0.00343 0.02885 0.03131 0.03784 0.07583 0.08559 0.09220 0.11084 0.11747 0.11993 0.13406 0.14249 0.15563 0.16800 0.17117 0.17225 0.17824 0.18510 0.18586 0.20248 0.20596 0.21591 0.21902 0.22611 0.22974 0.23238 0.24449 0.24630 0.24932 0.25346 0.26835 0.27212 0.27649 0.27884 0.31198 0.33076 0.35801 0.37483 0.39397 0.42502 0.43433 0.47170 0.47870 0.48467 0.49580 0.50015 0.50439 0.51578 0.51658 0.52569 0.53616 0.54173 0.56308 0.57182 0.58160 0.58678 0.59342 0.60064 0.61568 0.63615 0.67312 0.68362 0.70490 0.72100 0.72692 0.74214 0.74896 0.76243 0.77121 0.78276 0.80429 0.81154 0.81585 0.82186 0.83456 0.83942 0.85728 0.86190 0.88732 0.89703 0.91125 0.91477 0.92927 0.93354 0.94659 0.95001 0.96303 0.96355 0.98225 0.98796 1.00203 1.01042 1.01583 1.02995 1.03530 1.04469 1.06126 1.06595 1.08102 1.10220 1.10982 1.11222 1.13667 1.13935 1.15276 1.16175 1.16941 1.18238 1.19863 1.21030 1.21461 1.23227 1.24216 1.24416 1.25898 1.26728 1.28276 1.30663 1.31647 1.32922 1.32984 1.35757 1.36381 1.38611 1.39085 1.42116 1.44271 1.44551 1.46158 1.47040 1.49903 1.50833 1.51775 1.53115 1.54265 1.55508 1.56622 1.59195 1.60746 1.62743 1.65727 1.69019 1.70768 1.75700 1.77247 1.80063 1.84248 1.86565 1.92363 1.95368 1.95854 1.99515 2.01265 2.03139 2.08419 2.10824 2.11757 2.19248 2.21543 2.27053 2.32566 2.66219 2.67450 2.69526 2.70883 2.71534 2.75827 2.78237 2.80882 2.84606 2.87307 2.88515 2.91574 2.99281 2.99902 3.08075 3.09824 3.12744 3.15479 3.19171 3.21759 3.22313 3.24404 3.24718 3.28470 3.30182 3.31509 3.31794 3.33142 3.34623 3.35328 3.36827 3.40122 3.41712 3.42774 3.43322 3.44656 3.45916 3.47071 3.47728 3.49204 3.50058 3.50863 3.51569 3.53603 3.54364 3.56875 3.58035 3.58952 3.62703 3.79108 3.80893 3.81796 3.85691 3.86461 3.90186 3.91520 3.99553 4.01606 4.04307 4.06418 4.08968 4.12274 4.12900 4.14071 4.16714 4.17494 4.19398 4.25761 4.27784 4.29582 4.30318 4.33986 4.36423 4.40202 4.41124 4.42370 4.43178 4.62072 4.63577 4.63945 4.65231 4.67892 4.68650 4.71075 4.80487 4.81574 4.85547 4.85972 4.86710 4.88478 4.90486 5.03505 5.04039 5.04413 5.05256 5.08098 5.09902 5.11308 5.13534 5.15571 5.17293 5.18120 5.20442 5.22579 5.24511 5.24785 5.26297 5.27263 5.27404 5.28924 5.29846 5.31370 5.31940 5.32611 5.34387 5.34636 5.35543 5.38527 5.40133 5.40354 5.42741 5.45262 5.45920 5.47081 5.47832 5.48331 5.49733 5.51669 5.53983 5.54889 5.59147 5.60296 5.61137 5.62084 5.63535 5.64018 5.65367 5.73576 5.73981 5.75133 5.77658 5.78850 5.79799 5.81415 5.82820 5.84783 5.85303 6.92141 6.94416 6.96121 6.96855 6.97978 7.00680 7.02144 7.03661 7.05336 7.05904 7.07745 7.08837 7.10819 7.15820 14.32628 14.33709 14.34088 14.34917 14.36263 14.37172 14.38624 14.39097 14.39938 14.41025 14.41320 14.42139 14.43178 14.43680 14.43780 14.46251 14.47601 14.48266 14.51551 14.51642 14.53028 14.66254 14.66991 14.67065 14.68103 14.69027 14.69605 14.70807 15.04579 15.05256 15.07231 15.07866 15.09302 15.10189 15.11615 49.98866 49.99182 49.99707 50.02130 50.05025 50.05529 50.09315 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 -0.608817 0.293915 0.355804 0.421725 -0.631863 0.246575 -0.673107 0.423040 0.368003 0.234757 -0.688248 0.257663 -0.615733 0.249243 0.352519 -0.602699 0.331441 0.289574 -0.596160 0.309931 0.282436 -0.00000 -0.1541 2.1651 -0.2778 2.1883 -47.6091 -47.4987 -36.7301 -2.2578 -3.7005 3.9763 -3.6631 -3.5528 7.2159 -2.2578 -3.7005 3.9763 12.5979 18.7325 5.4096 -13.6455 40.9204 -11.0175 1.6012 -8.8588 -6.0411 -10.3545 -892.6465 -460.5053 -198.0243 -10.7025 -66.1312 -37.9655 11.2457 7.0386 38.1773 -226.5623 -222.6031 -115.9679 -7.8598 -11.6266 9.6728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3445971 RMSD=5.013e-09 Dipole=-0.378438,-0.1883604,-0.7500075 Quadrupole=-1.2660692,4.0423296,-2.7762605,4.7761875,-1.6028995,-1.5836324 PG=C01 [X(H14O7)] 0 -0.5892743341 -0.046239593 -1.2279209383 0 0.2031736102 0.4831349024 -1.0096861425 0 -1.3146197578 0.6090261781 -1.289995763 0 1.9034255186 0.1804861481 0.3336335004 0 -0.8617414295 -1.0066842118 1.3605142189 0 -1.6096710909 -1.5780393979 1.5582749215 0 -2.3483335592 1.920023624 -0.5702643822 0 -1.818370703 2.0732369769 0.2464819519 0 -0.9174507252 -0.7841110364 0.4038012276 0 -2.681361905 2.7729235101 -0.8602582135 0 1.6461349508 1.0895642155 0.0195404907 0 2.4505578069 1.5306752102 -0.2679781629 0 0.9265556341 -2.2818747343 -1.7342011942 0 0.7006273281 -3.0129671398 -2.3141538675 0 0.2297992295 -1.6059923337 -1.8254429007 0 1.8958572959 -1.4580469503 0.7640211192 0 1.7313730825 -1.9453911842 -0.0645042512 0 1.0565037085 -1.5296764977 1.2484018389 0 -0.6419064765 1.8744754483 1.5622119246 0 0.2415155458 1.8254641804 1.156915366 0 -0.8014056343 0.9627696969 1.8560420334