Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF27 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7434,-1.2964,-.1948;1.7818,-.3259,-.3723;1.884,-1.7244,-1.0397;-2.9236,-.121,.1565;-.5865,-1.919,.9194;.2811,-1.7161,.4914;1.7025,1.3255,-.7032;.7811,1.6622,-.5809;-.3774,-2.1472,1.8264;1.9718,1.6185,-1.5741;-2.1831,.1882,.6799;-1.5987,-.5997,.8053;-.7986,2.178,-.4051;-1.3437,1.4406,-.0348;-.8602,2.8844,.2396; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070852/Gau-79728.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070852/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF27/ #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 5H2O-solo/ CONF27 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 2 4 5 5 5 7 7 8 11 11 13 13 2 3 6 7 11 6 9 12 8 10 13 12 14 14 15 0.9873 0.9575 1.6689 1.6861 0.9581 0.9885 0.9584 1.6667 0.9886 0.9575 1.671 0.989 1.6684 0.9889 0.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 12 14 14 14 15 15 105.9643 110.8096 112.2716 105.4917 109.9347 112.6943 110.6835 117.7108 105.6895 105.5955 113.3975 110.7917 109.2883 111.0394 105.2074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 1 7 5 11 1 1 7 5 11 2 6 8 12 14 2 6 8 12 14 7 5 13 11 13 7 5 13 11 13 4 13 5 7 1 4 13 5 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7433 178.533 177.8783 177.8651 181.539 181.8821 181.7176 177.2301 183.5692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 2 2 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 9 12 9 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 15 -109.7623 11.0737 131.9977 -107.1663 109.8933 -10.5367 -10.6228 -131.0529 117.6588 -4.3207 -124.8159 113.2046 6.6004 122.3552 134.3366 -109.9086 -121.0224 121.0021 -2.0929 -120.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 207.3533827642 15 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= 170 RedAO= T EigKep= 6.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00078 0.00270 0.00372 0.00513 0.01169 0.01310 0.01523 0.01780 0.01840 0.01887 0.02053 0.02469 0.02682 0.02957 0.03419 0.06324 0.06425 0.07763 0.07874 0.08102 0.09136 0.09217 0.09582 0.10626 0.11508 0.12599 0.15766 0.16041 0.47318 0.48336 0.48399 0.49697 0.49928 0.55875 0.55906 0.56006 0.56059 0.57561 -1.11658635e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86222 1.81601 3.24969 3.28165 1.81624 1.86431 1.81655 3.24605 1.86454 1.81551 3.25129 1.86476 3.24856 1.86453 1.81674 1.85641 1.96730 2.07688 1.85163 1.95579 2.08232 1.97100 2.18579 1.85536 1.85448 2.10596 1.95082 1.95036 2.06573 1.84748 3.03005 3.07070 3.07451 3.05756 3.06354 3.10034 3.15215 3.15914 3.12414 3.18988 -2.04830 0.23392 2.05398 -1.94699 2.20828 -0.08135 -0.08175 -2.37139 2.01039 -0.29783 -2.10886 1.86610 -0.11673 2.02555 2.32920 -1.81171 -1.93946 2.10126 0.25216 -1.99030 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00005 0.00000 -0.00000 0.00000 0.00005 -0.00000 0.00000 0.00004 -0.00000 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00008 -0.00000 -0.00001 -0.00006 -0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00005 0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00002 0.00002 -0.00015 -0.00023 -0.00025 -0.00033 0.00038 0.00047 0.00024 0.00033 0.00013 0.00013 0.00007 0.00007 -0.00014 -0.00010 -0.00022 -0.00018 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00005 0.00000 -0.00000 0.00000 0.00005 -0.00000 0.00000 0.00004 -0.00000 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00008 -0.00000 -0.00001 -0.00006 -0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00005 0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00002 0.00002 -0.00015 -0.00023 -0.00025 -0.00033 0.00038 0.00047 0.00024 0.00033 0.00013 0.00013 0.00007 0.00007 -0.00014 -0.00010 -0.00022 -0.00018 -0.00002 -0.00002 -0.00002 -0.00003 1.86222 1.81601 3.24973 3.28169 1.81625 1.86431 1.81655 3.24610 1.86454 1.81551 3.25132 1.86476 3.24861 1.86453 1.81675 1.85642 1.96731 2.07696 1.85163 1.95579 2.08227 1.97096 2.18578 1.85534 1.85449 2.10595 1.95081 1.95037 2.06573 1.84748 3.03006 3.07072 3.07456 3.05759 3.06352 3.10031 3.15216 3.15918 3.12416 3.18990 -2.04845 0.23369 2.05373 -1.94731 2.20866 -0.08088 -0.08151 -2.37106 2.01052 -0.29771 -2.10879 1.86617 -0.11687 2.02545 2.32898 -1.81189 -1.93948 2.10124 0.25213 -1.99033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000015 0.000544 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.842792e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 8 11 11 13 13 2 3 6 7 11 6 9 12 8 10 13 12 14 14 15 0.9854 0.961 1.7197 1.7366 0.9611 0.9865 0.9613 1.7177 0.9867 0.9607 1.7205 0.9868 1.7191 0.9867 0.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 12 14 14 14 15 15 106.3647 112.7182 118.9964 106.0907 112.0587 119.3084 112.9301 125.2363 106.3042 106.2542 120.6627 111.7738 111.7473 118.3575 105.8526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 7 5 11 1 1 7 5 2 6 8 12 14 2 6 8 12 7 5 13 11 13 7 5 13 11 4 13 5 7 1 4 13 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.6092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9379 176.1564 175.1854 175.5282 177.6364 180.6051 181.0052 179.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 6 6 6 6 9 9 2 2 10 10 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 9 12 9 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 -117.3592 13.4024 117.6844 -111.554 126.5252 -4.661 -4.6841 -135.8704 115.1869 -17.0646 -120.8289 106.9196 -6.688 116.0553 133.4532 -103.8034 -111.1229 120.3936 14.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099412364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7434,-1.2964,-.1948;1.7818,-.3259,-.3723;1.884,-1.7244,-1.0397;-2.9236,-.121,.1565;-.5865,-1.919,.9194;.2811,-1.7161,.4914;1.7025,1.3255,-.7032;.7811,1.6622,-.5809;-.3774,-2.1472,1.8265;1.9718,1.6185,-1.5741;-2.1831,.1882,.6799;-1.5987,-.5997,.8053;-.7986,2.178,-.4051;-1.3437,1.4406,-.0348;-.8602,2.8844,.2396; 0.000000 0.987272 0.000000 0.957545 1.552938 0.000000 4.825551 4.739491 5.207192 0.000000 2.656622 3.132953 3.159016 3.045799 0.000000 1.668924 2.220526 2.216648 3.595434 0.988512 0.000000 2.670978 1.686095 3.073750 4.922630 4.289409 3.563536 0.000000 3.135043 2.235592 3.591169 4.177136 4.116608 3.579564 0.988640 0.000000 3.050751 3.579636 3.675231 3.657551 0.958389 1.549760 4.773340 4.652887 0.000000 3.232796 2.293724 3.386486 5.475902 5.027542 4.271339 0.957498 1.551190 5.591322 0.000000 4.287996 4.134306 4.812163 0.958088 2.654627 3.120084 4.278377 3.542435 3.166981 4.938565 0.000000 3.557374 3.590180 4.098523 1.551018 1.666726 2.208758 4.108477 3.563858 2.220150 4.830105 0.989047 0.000000 4.310124 3.595750 4.777859 3.180592 4.310959 4.139292 2.659202 1.671043 4.885130 3.058569 2.655752 3.133772 0.000000 4.128766 3.606034 4.630894 2.229617 3.573579 3.589132 3.120820 2.205025 4.155743 3.659738 1.668441 2.221133 0.988938 0.000000 4.944329 4.202522 5.514410 3.646509 4.858977 4.746699 3.144336 2.204715 5.297973 3.593387 3.035329 3.606148 0.958376 1.547163 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.1086,1.9743,.0731;-.1309,1.8994,-.0417;-1.2424,2.3986,.921;-.4629,-2.7489,.8214;-2.2228,-.4325,-.0806;-1.8313,.4719,-.0035;1.5307,1.6419,-.1677;1.741,.6785,-.0971;-2.7033,-.4336,-.9099;2.0983,2.0781,.4682;-.2744,-2.2316,.0374;-1.015,-1.5802,-.0358;2.0537,-.9543,.0719;1.1983,-1.4498,.0977;2.5194,-1.2964,-.6927; 2.1502497 2.1265510 1.0867317 -19.12588 -19.12466 -19.12446 -19.12438 -19.12405 -1.03207 -1.02139 -1.02062 -1.00276 -1.00180 -0.54622 -0.54153 -0.53949 -0.53843 -0.53731 -0.43809 -0.43439 -0.39290 -0.39040 -0.36336 -0.32793 -0.32409 -0.32322 -0.32252 -0.31775 0.00314 0.03557 0.03837 0.06651 0.06908 0.11095 0.12144 0.12889 0.13060 0.14357 0.15133 0.16441 0.17285 0.18557 0.20102 0.20528 0.20731 0.22461 0.23662 0.24749 0.25433 0.27788 0.28090 0.29940 0.30323 0.30730 0.32473 0.33760 0.36087 0.38236 0.47437 0.48567 0.48943 0.51355 0.52034 0.57611 0.57961 0.58362 0.63452 0.63971 0.87638 0.92801 0.93655 0.95655 0.96145 0.97823 1.02426 1.02694 1.02885 1.03381 1.07931 1.08664 1.09644 1.09712 1.11787 1.22721 1.23982 1.25400 1.27496 1.29267 1.30138 1.31066 1.32343 1.36943 1.37962 1.38784 1.39677 1.40319 1.43729 1.45902 1.56496 1.59001 1.60595 1.62315 1.62773 1.70183 1.75904 1.77061 1.78318 1.80538 2.01426 2.02161 2.02493 2.03124 2.04131 2.28457 2.31466 2.31984 2.33878 2.34517 2.50476 2.54111 2.54957 2.57166 2.58889 2.68555 2.69096 2.72696 2.75610 2.76420 3.09656 3.10057 3.11073 3.11641 3.12593 3.13616 3.14230 3.18650 3.19190 3.20779 3.30010 3.30490 3.31707 3.32486 3.33726 3.62311 3.66851 3.70727 3.73748 3.76327 3.88922 3.89693 3.90343 3.91622 3.92688 4.95866 4.97338 4.98085 4.98942 5.00010 5.35661 5.36291 5.40507 5.40754 5.43188 5.66799 5.67463 5.67734 5.68194 5.68516 49.86143 49.86424 49.91785 49.92021 49.93577 1-A. 0.3149 0.0431 1.1190 1.1632 -31.1535 -31.2312 -30.7321 1.1839 0.4313 4.9170 -0.1146 -0.1923 0.3068 1.1839 0.4313 4.9170 7.3722 -0.1434 1.1547 4.8269 1.9749 -14.5155 -4.6334 -1.0406 25.8707 5.8108 -525.0278 -522.1266 -37.8791 7.2265 16.5888 15.1968 6.0357 0.7543 5.2823 -166.7114 -84.8850 -83.0871 39.5086 -12.2326 -3.3904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7639,-1.3283,-.2056;1.8059,-.3811,-.4742;2.0444,-1.8392,-.9697;-3.0038,-.1735,.0378;-.5825,-1.8976,1.0131;.2838,-1.7336,.5705;1.6955,1.3091,-.8571;.8133,1.6952,-.6421;-.3754,-2.1677,1.9121;1.9698,1.7086,-1.6867;-2.2703,.1633,.5596;-1.692,-.6118,.7558;-.765,2.2572,-.2507;-1.3597,1.5179,.0199;-.8544,2.9291,.4311; 0.000000 0.985443 0.000000 0.960991 1.558281 0.000000 4.911612 4.841281 5.410522 0.000000 2.704599 3.196251 3.291712 3.128349 0.000000 1.719659 2.288505 2.341564 3.677798 0.986549 0.000000 2.717574 1.736574 3.169543 5.008224 4.355455 3.645423 0.000000 3.199327 2.307454 3.756906 4.303998 4.194768 3.675239 0.986673 0.000000 3.125063 3.693841 3.777354 3.794484 0.961275 1.556603 4.903622 4.781094 0.000000 3.385090 2.421533 3.620239 5.590412 5.177610 4.448162 0.960727 1.558446 5.785926 0.000000 4.368679 4.240299 4.996523 0.961115 2.702218 3.181530 4.364310 3.646787 3.294472 5.041008 0.000000 3.658012 3.714991 4.294703 1.558336 1.717738 2.279641 4.215026 3.681404 2.343341 4.975801 0.986787 0.000000 4.387884 3.690545 5.018963 3.317202 4.346630 4.207282 2.705674 1.720507 4.940574 3.137221 2.703097 3.178607 0.000000 4.231856 3.724387 4.882296 2.358842 3.640898 3.684640 3.185418 2.278508 4.258241 3.746235 1.719065 2.277594 0.986666 0.000000 5.038524 4.342154 5.753408 3.794831 4.869304 4.801687 3.284183 2.335735 5.329191 3.735066 3.109776 3.653080 0.961380 1.554344 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1703,.7831,.0602;1.9603,-.1794,.0337;2.7581,.9114,.8095;-2.6492,.9478,.9927;-.0697,2.2808,-.1719;.7707,1.7723,-.0803;1.3943,-1.8193,-.0446;.4103,-1.8853,-.074;.0153,2.7923,-.9813;1.6961,-2.5373,.5179;-2.1942,.6527,.1992;-1.4528,1.2874,.0537;-1.3101,-1.8844,-.0976;-1.6772,-.9791,.0408;-1.7562,-2.2327,-.8748; 2.0624822 2.0507901 1.0497397 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 9.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 1.23873610e-01 1.69458526e-02 4.40244225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.000767124 -0.000910251 0.002902323 0.000942278 0.001322016 -0.000743207 0.001682110 -0.002003513 -0.003499513 -0.003646944 -0.001392921 -0.001250605 -0.002070206 0.000698272 -0.000836196 0.001714124 -0.000439594 0.000154313 0.001090366 -0.001545833 0.002440649 -0.001166592 0.001065916 -0.000840094 0.000701138 -0.002091815 0.003310471 0.001745201 0.001975842 -0.003339157 0.000725585 0.002305988 0.000470298 -0.000193877 -0.001675775 -0.000001136 0.001602738 -0.000526607 -0.001699298 -0.001274737 -0.000262229 0.000959287 -0.001084060 0.003480505 0.001971864 0.003646944 0.001755317 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 0 1 -382.366771020002 -382.366838687308 -0.000067667307 -382.366844768455 -0.000006081147 -382.366844328004 0.000000440451 -382.366845096945 -0.000000768941 -382.366845098158 -0.000000001213 -382.366845098245 -0.000000000087 -382.366845098288 -0.000000000043 -382.366845098 8 3.811504088193e+02 -1.312690378356e+03 3.452315638093e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4070.300S Fri Apr 21 22:35:16 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.703481 0.448702 0.260240 0.264410 -0.703897 0.440331 -0.704775 0.429682 0.265623 0.265277 -0.698876 0.434852 -0.687798 0.427849 0.261861 -0.00000 -19.12470 -19.12347 -19.12318 -19.12293 -19.12241 -1.02564 -1.01663 -1.01579 -1.00089 -0.99992 -0.54496 -0.54003 -0.53800 -0.53413 -0.53266 -0.43304 -0.43027 -0.38855 -0.38680 -0.35897 -0.32623 -0.32197 -0.32095 -0.32024 -0.31513 0.00580 0.03658 0.03849 0.06572 0.06739 0.11461 0.12295 0.12705 0.12922 0.14403 0.14966 0.16054 0.17323 0.18712 0.20396 0.20577 0.21197 0.22793 0.23642 0.24430 0.24991 0.27658 0.28235 0.29034 0.29554 0.29880 0.30925 0.33051 0.34966 0.37129 0.48624 0.48939 0.49575 0.50890 0.51224 0.56626 0.59176 0.59483 0.62643 0.63246 0.89000 0.93748 0.94670 0.95730 0.97108 0.98622 1.02621 1.02943 1.03243 1.03771 1.07318 1.07685 1.07787 1.08366 1.11751 1.23873 1.25914 1.26901 1.28798 1.29440 1.29740 1.30145 1.32608 1.35679 1.36042 1.36695 1.39360 1.41487 1.42591 1.45415 1.54153 1.58379 1.59819 1.61336 1.61939 1.70366 1.74854 1.76236 1.77851 1.80657 2.01716 2.02416 2.02688 2.02775 2.03315 2.30712 2.30848 2.31548 2.31653 2.32792 2.45975 2.49089 2.49479 2.50112 2.50783 2.67775 2.68341 2.70046 2.73400 2.73798 3.10293 3.10891 3.11251 3.11652 3.12264 3.13717 3.14000 3.17911 3.18438 3.20356 3.29684 3.30632 3.31284 3.31381 3.32176 3.65112 3.68824 3.70618 3.72612 3.74779 3.88295 3.88870 3.89503 3.90708 3.91185 4.95043 4.97088 4.97515 4.97784 4.98781 5.37664 5.38162 5.38830 5.39281 5.40534 5.65072 5.65660 5.65979 5.67051 5.67584 49.85580 49.85931 49.90862 49.91083 49.92363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700409 0.436801 0.266774 0.268863 -0.700743 0.432466 -0.705811 0.430925 0.268572 0.270932 -0.701476 0.431958 -0.693561 0.428692 0.266018 -0.00000 6.87312838e-02 -7.24362156e-02 3.71050632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1747 -0.1841 0.9431 0.9767 -30.0177 -29.2948 -30.0491 -0.7706 4.6159 -1.0515 -0.2305 0.4924 -0.2619 -0.7706 4.6159 -1.0515 4.2074 -8.1803 0.3573 4.6691 -1.5628 22.6817 -3.6094 3.9121 -10.9357 -12.1178 -531.6160 -518.8738 -39.8001 0.3199 19.9331 -17.9071 -37.1394 2.7908 -0.7843 -166.6815 -81.8314 -82.3626 25.7882 29.1070 2.7877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668451 4.892E-9 1.881E-5 -1.9575838,0.1514795,1.8061043,-0.2419506,-3.0041216,0.4187235 C01 [X(H10O5)] -0.033919 -0.0578429 -0.378356 0.000013233 -0.000011549 -0.000009359 -0.000021058 -0.000004879 0.000003600 0.000022019 -0.000012927 -0.000009808 -0.000018041 0.000004614 -0.000018518 0.000028421 -0.000039659 -0.000010777 -0.000022434 0.000013321 0.000000928 0.000030872 0.000044952 -0.000003683 -0.000011481 -0.000027709 0.000028134 -0.000014619 0.000001909 0.000029525 0.000011464 0.000000891 -0.000031806 -0.000016988 -0.000019294 0.000022134 0.000009415 0.000018914 0.000013040 -0.000008354 0.000015610 -0.000001936 -0.000005173 -0.000006151 -0.000025859 0.000002724 0.000021957 0.000014385 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7639,-1.3283,-.2056;1.8059,-.3811,-.4742;2.0444,-1.8392,-.9697;-3.0038,-.1735,.0378;-.5825,-1.8976,1.0131;.2838,-1.7336,.5705;1.6955,1.3091,-.8571;.8133,1.6952,-.6421;-.3754,-2.1677,1.9121;1.9698,1.7086,-1.6867;-2.2703,.1633,.5596;-1.692,-.6118,.7558;-.765,2.2572,-.2507;-1.3597,1.5179,.0199;-.8544,2.9291,.4311; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF27 gas EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7639,-1.3283,-.2056;1.8059,-.3811,-.4742;2.0444,-1.8392,-.9697;-3.0038,-.1735,.0378;-.5825,-1.8976,1.0131;.2838,-1.7336,.5705;1.6955,1.3091,-.8571;.8133,1.6952,-.6421;-.3754,-2.1677,1.9121;1.9698,1.7086,-1.6867;-2.2703,.1633,.5596;-1.692,-.6118,.7558;-.765,2.2572,-.2507;-1.3597,1.5179,.0199;-.8544,2.9291,.4311; Optimization 5H2O-solo/ CONF27 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 8 11 11 13 13 2 3 6 7 11 6 9 12 8 10 13 12 14 14 15 0.9854 0.961 1.7197 1.7366 0.9611 0.9865 0.9613 1.7177 0.9867 0.9607 1.7205 0.9868 1.7191 0.9867 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 12 14 14 14 15 15 106.3647 112.7182 118.9964 106.0907 112.0587 119.3084 112.9301 125.2363 106.3042 106.2542 120.6627 111.7738 111.7473 118.3575 105.8526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 1 7 5 11 1 1 7 5 11 2 6 8 12 14 2 6 8 12 14 7 5 13 11 13 7 5 13 11 13 4 13 5 7 1 4 13 5 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.6092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9379 176.1564 175.1854 175.5282 177.6364 180.6051 181.0052 179.0001 182.7664 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 2 2 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 9 12 9 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 15 -117.3592 13.4024 117.6844 -111.554 126.5252 -4.661 -4.6841 -135.8704 115.1869 -17.0646 -120.8289 106.9196 -6.688 116.0553 133.4532 -103.8034 -111.1229 120.3936 14.4475 -114.036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00060 0.00119 0.00165 0.00255 0.00325 0.00417 0.00776 0.00842 0.01025 0.01206 0.01471 0.01594 0.01691 0.01778 0.02026 0.02116 0.02214 0.02368 0.02377 0.02396 0.02542 0.02657 0.02709 0.06916 0.07182 0.07222 0.07353 0.07864 0.43965 0.44104 0.45136 0.45815 0.46151 0.54213 0.54261 0.54311 0.54340 0.54446 Angle between quadratic step and forces= 82.13 degrees. 1 2 3 0.01023151 0.00008008 0.00000000 0.00007372 0.00001088 0.00001088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86222 1.81601 3.24969 3.28165 1.81624 1.86431 1.81655 3.24605 1.86454 1.81551 3.25129 1.86476 3.24856 1.86453 1.81674 1.85641 1.96730 2.07688 1.85163 1.95579 2.08232 1.97100 2.18579 1.85536 1.85448 2.10596 1.95082 1.95036 2.06573 1.84748 3.03005 3.07070 3.07451 3.05756 3.06354 3.10034 3.15215 3.15914 3.12414 3.18988 -2.04830 0.23392 2.05398 -1.94699 2.20828 -0.08135 -0.08175 -2.37139 2.01039 -0.29783 -2.10886 1.86610 -0.11673 2.02555 2.32920 -1.81171 -1.93946 2.10126 0.25216 -1.99030 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00177 0.00229 0.00004 -0.00021 0.00006 0.00170 -0.00005 0.00011 0.00116 -0.00006 0.00151 -0.00008 0.00002 0.00057 0.00242 0.00600 -0.00014 -0.00068 -0.00302 -0.00414 -0.00327 -0.00079 0.00007 -0.00078 -0.00073 0.00136 0.00133 0.00039 0.00109 -0.00011 0.00195 0.00030 -0.00063 -0.00099 0.00209 0.00218 0.00123 -0.00068 -0.00677 -0.01205 -0.01610 -0.02137 0.02954 0.04044 0.01815 0.02905 0.00021 0.00139 -0.00333 -0.00215 -0.01369 -0.01000 -0.02433 -0.02063 0.00703 0.00416 0.00541 0.00255 -0.00003 -0.00002 0.00177 0.00229 0.00004 -0.00021 0.00006 0.00170 -0.00005 0.00011 0.00116 -0.00006 0.00151 -0.00008 0.00002 0.00053 0.00238 0.00599 -0.00014 -0.00069 -0.00303 -0.00418 -0.00330 -0.00082 0.00007 -0.00077 -0.00074 0.00135 0.00133 0.00039 0.00107 -0.00012 0.00194 0.00030 -0.00064 -0.00098 0.00208 0.00220 0.00124 -0.00068 -0.00677 -0.01204 -0.01611 -0.02139 0.02953 0.04043 0.01815 0.02905 0.00021 0.00139 -0.00333 -0.00215 -0.01370 -0.01000 -0.02433 -0.02063 0.00703 0.00416 0.00542 0.00255 1.86218 1.81599 3.25145 3.28394 1.81629 1.86410 1.81661 3.24776 1.86449 1.81562 3.25245 1.86470 3.25008 1.86445 1.81677 1.85695 1.96969 2.08287 1.85149 1.95510 2.07930 1.96682 2.18249 1.85454 1.85455 2.10519 1.95009 1.95171 2.06705 1.84787 3.03112 3.07057 3.07645 3.05786 3.06290 3.09936 3.15424 3.16134 3.12539 3.18919 -2.05507 0.22187 2.03787 -1.96837 2.23781 -0.04092 -0.06361 -2.34234 2.01060 -0.29644 -2.11219 1.86394 -0.13043 2.01555 2.30487 -1.83234 -1.93243 2.10543 0.25757 -1.98776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000015 0.035011 0.010232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.270294e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9510604659 15 15 15 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) -0.0094998372 0.000000 0.985443 0.000000 0.960991 1.558281 0.000000 4.911612 4.841281 5.410522 0.000000 2.704599 3.196251 3.291712 3.128349 0.000000 1.719659 2.288505 2.341564 3.677798 0.986549 0.000000 2.717574 1.736574 3.169543 5.008224 4.355455 3.645423 0.000000 3.199327 2.307454 3.756906 4.303998 4.194768 3.675239 0.986673 0.000000 3.125063 3.693841 3.777354 3.794484 0.961275 1.556603 4.903622 4.781094 0.000000 3.385090 2.421533 3.620239 5.590412 5.177610 4.448162 0.960727 1.558446 5.785926 0.000000 4.368679 4.240299 4.996523 0.961115 2.702218 3.181530 4.364310 3.646787 3.294472 5.041008 0.000000 3.658012 3.714991 4.294703 1.558336 1.717738 2.279641 4.215026 3.681404 2.343341 4.975801 0.986787 0.000000 4.387884 3.690545 5.018963 3.317202 4.346630 4.207282 2.705674 1.720507 4.940574 3.137221 2.703097 3.178607 0.000000 4.231856 3.724387 4.882296 2.358842 3.640898 3.684640 3.185418 2.278508 4.258241 3.746235 1.719065 2.277594 0.986666 0.000000 5.038524 4.342154 5.753408 3.794831 4.869304 4.801687 3.284183 2.335735 5.329191 3.735066 3.109776 3.653080 0.961380 1.554344 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1703,.7831,.0602;1.9603,-.1794,.0337;2.7581,.9114,.8095;-2.6492,.9478,.9927;-.0697,2.2808,-.1719;.7707,1.7723,-.0803;1.3943,-1.8193,-.0446;.4103,-1.8853,-.074;.0153,2.7923,-.9813;1.6961,-2.5373,.5179;-2.1942,.6527,.1992;-1.4528,1.2874,.0537;-1.3101,-1.8844,-.0976;-1.6772,-.9791,.0408;-1.7562,-2.2327,-.8748; 2.0624822 2.0507901 1.0497397 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= 170 RedAO= T EigKep= 9.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366845098288 -382.366845098 1 3.811503973208e+02 -1.312690378532e+03 3.452315754844e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.18D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.68D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.21D-03 1.32D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.18D-05 8.21D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.65D-08 1.80D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.60D-11 6.90D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.13D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 251 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.090 -0.112 46.870 0.648 -0.037 37.300 51.386 -0.214 51.375 1.259 -0.304 46.822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1680.900S Fri Apr 21 22:42:29 2023 -19.12470 -19.12347 -19.12318 -19.12293 -19.12241 -1.02564 -1.01663 -1.01579 -1.00089 -0.99992 -0.54496 -0.54002 -0.53800 -0.53413 -0.53266 -0.43304 -0.43027 -0.38855 -0.38680 -0.35897 -0.32623 -0.32197 -0.32095 -0.32024 -0.31513 0.00580 0.03658 0.03849 0.06572 0.06739 0.11461 0.12295 0.12705 0.12922 0.14403 0.14966 0.16054 0.17323 0.18712 0.20396 0.20577 0.21197 0.22793 0.23642 0.24430 0.24992 0.27658 0.28235 0.29034 0.29554 0.29880 0.30925 0.33051 0.34966 0.37129 0.48624 0.48939 0.49575 0.50890 0.51224 0.56626 0.59176 0.59483 0.62643 0.63246 0.89000 0.93748 0.94670 0.95730 0.97108 0.98622 1.02621 1.02943 1.03243 1.03771 1.07318 1.07685 1.07787 1.08366 1.11751 1.23873 1.25914 1.26901 1.28798 1.29440 1.29740 1.30145 1.32608 1.35679 1.36042 1.36695 1.39360 1.41487 1.42591 1.45415 1.54153 1.58379 1.59819 1.61336 1.61940 1.70366 1.74854 1.76236 1.77851 1.80657 2.01716 2.02416 2.02688 2.02775 2.03315 2.30712 2.30848 2.31548 2.31653 2.32792 2.45975 2.49089 2.49479 2.50112 2.50783 2.67775 2.68341 2.70046 2.73400 2.73798 3.10293 3.10891 3.11251 3.11652 3.12264 3.13717 3.14000 3.17911 3.18438 3.20356 3.29684 3.30632 3.31284 3.31381 3.32176 3.65112 3.68824 3.70618 3.72612 3.74779 3.88295 3.88870 3.89503 3.90708 3.91185 4.95043 4.97088 4.97515 4.97784 4.98781 5.37664 5.38162 5.38830 5.39281 5.40534 5.65072 5.65660 5.65979 5.67051 5.67584 49.85580 49.85931 49.90862 49.91083 49.92363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700408 0.436801 0.266774 0.268862 -0.700743 0.432466 -0.705811 0.430925 0.268572 0.270932 -0.701476 0.431958 -0.693561 0.428692 0.266018 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.003166 0.000295 -0.003954 -0.000656 0.001149 -0.00000 6.87311167e-02 -7.24361480e-02 3.71050325e-01 4.70895030e+01 -1.11882379e-01 4.68695593e+01 6.47800202e-01 -3.67147018e-02 3.73004399e+01 -4.6169 -4.3154 -3.3637 -0.0011 -0.0002 0.0012 24.9702 46.3764 70.7926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9643 46.3751 70.7926 75.2865 184.4811 188.8545 201.2907 233.2588 246.5088 250.0056 274.8661 308.8761 313.4789 315.5248 429.1521 446.9093 473.6308 487.7528 554.5903 749.2928 836.1528 896.5152 919.9899 1027.2523 1641.3560 1652.1511 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0.475726 8 0.148027e+01 0.170341 0.392224 9 0.143751e+01 0.157610 0.362910 10 0.142706e+01 0.154442 0.355616 11 0.136133e+01 0.133965 0.308466 12 0.129074e+01 0.110839 0.255217 13 0.128255e+01 0.108074 0.248850 14 0.127900e+01 0.106871 0.246078 15 0.114425e+01 0.058521 0.134750 16 0.113085e+01 0.053407 0.122974 17 0.111323e+01 0.046585 0.107267 18 0.110499e+01 0.043358 0.099835 19 0.107391e+01 0.030966 0.071302 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.411881e+06 5.614771 12.928489 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1747 -0.1841 0.9431 0.9767 -30.0178 -29.2948 -30.0491 -0.7706 4.6159 -1.0515 -0.2305 0.4924 -0.2619 -0.7706 4.6159 -1.0515 4.2074 -8.1803 0.3573 4.6691 -1.5628 22.6817 -3.6094 3.9121 -10.9357 -12.1178 -531.6162 -518.8739 -39.8001 0.3199 19.9331 -17.9071 -37.1394 2.7908 -0.7843 -166.6815 -81.8315 -82.3626 25.7882 29.1070 2.7877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668451 3.392E-9 1.881E-5 0.1237835 0.1363253 -382.2305198 -382.2295756 -382.2815584 -1.957584,0.1514792,1.8061047,-0.2419517,-3.0041206,0.4187234 C01 [X(H10O5)] -0.0339191 -0.0578428 -0.3783557 -0.848186 -0.0358097 0.0676795 -0.0150037 -0.9178627 0.1050976 0.0347948 0.1387537 -0.5082305 0.2980641 -0.0382689 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-0.936092 -0.0684387 0.0460755 -0.0438187 -0.8632629 0.0963637 0.0293169 0.1369857 -0.5052374 0.4869788 0.3057516 -0.0625348 0.3095831 0.743371 -0.1568007 -0.0420802 -0.1443789 0.2754575 0.2778762 0.0122407 0.0594765 -0.0168456 0.3019147 -0.032922 0.0482712 -0.0805433 0.2195062 45.8227073|-0.8963838|46.2106816|-3.2783325|-2.1713156|39.2261134 0.000013242 -0.000011521 -0.000009419 -0.000021042 -0.000004948 0.000003615 0.000022009 -0.000012896 -0.000009771 -0.000018002 0.000004624 -0.000018481 0.000028460 -0.000039662 -0.000010751 -0.000022464 0.000013303 0.000000952 0.000030843 0.000044970 -0.000003686 -0.000011446 -0.000027717 0.000028121 -0.000014622 0.000001912 0.000029493 0.000011462 0.000000896 -0.000031799 -0.000016981 -0.000019366 0.000022104 0.000009344 0.000018972 0.000013027 -0.000008372 0.000015594 -0.000001901 -0.000005150 -0.000006103 -0.000025870 0.000002719 0.000021942 0.000014367 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7639,-1.3283,-.2056;1.8059,-.3811,-.4742;2.0444,-1.8392,-.9697;-3.0038,-.1735,.0378;-.5825,-1.8976,1.0131;.2838,-1.7336,.5705;1.6955,1.3091,-.8571;.8133,1.6952,-.6421;-.3754,-2.1677,1.9121;1.9698,1.7086,-1.6867;-2.2703,.1633,.5596;-1.692,-.6118,.7558;-.765,2.2572,-.2507;-1.3597,1.5179,.0199;-.8544,2.9291,.4311; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7639,-1.3283,-.2056;1.8059,-.3811,-.4742;2.0444,-1.8392,-.9697;-3.0038,-.1735,.0378;-.5825,-1.8976,1.0131;.2838,-1.7336,.5705;1.6955,1.3091,-.8571;.8133,1.6952,-.6421;-.3754,-2.1677,1.9121;1.9698,1.7086,-1.6867;-2.2703,.1633,.5596;-1.692,-.6118,.7558;-.765,2.2572,-.2507;-1.3597,1.5179,.0199;-.8544,2.9291,.4311; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF27 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9510604659 15 15 15 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) -0.0094998372 0.000000 0.985443 0.000000 0.960991 1.558281 0.000000 4.911612 4.841281 5.410522 0.000000 2.704599 3.196251 3.291712 3.128349 0.000000 1.719659 2.288505 2.341564 3.677798 0.986549 0.000000 2.717574 1.736574 3.169543 5.008224 4.355455 3.645423 0.000000 3.199327 2.307454 3.756906 4.303998 4.194768 3.675239 0.986673 0.000000 3.125063 3.693841 3.777354 3.794484 0.961275 1.556603 4.903622 4.781094 0.000000 3.385090 2.421533 3.620239 5.590412 5.177610 4.448162 0.960727 1.558446 5.785926 0.000000 4.368679 4.240299 4.996523 0.961115 2.702218 3.181530 4.364310 3.646787 3.294472 5.041008 0.000000 3.658012 3.714991 4.294703 1.558336 1.717738 2.279641 4.215026 3.681404 2.343341 4.975801 0.986787 0.000000 4.387884 3.690545 5.018963 3.317202 4.346630 4.207282 2.705674 1.720507 4.940574 3.137221 2.703097 3.178607 0.000000 4.231856 3.724387 4.882296 2.358842 3.640898 3.684640 3.185418 2.278508 4.258241 3.746235 1.719065 2.277594 0.986666 0.000000 5.038524 4.342154 5.753408 3.794831 4.869304 4.801687 3.284183 2.335735 5.329191 3.735066 3.109776 3.653080 0.961380 1.554344 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1703,.7831,.0602;1.9603,-.1794,.0337;2.7581,.9114,.8095;-2.6492,.9478,.9927;-.0697,2.2808,-.1719;.7707,1.7723,-.0803;1.3943,-1.8193,-.0446;.4103,-1.8853,-.074;.0153,2.7923,-.9813;1.6961,-2.5373,.5179;-2.1942,.6527,.1992;-1.4528,1.2874,.0537;-1.3101,-1.8844,-.0976;-1.6772,-.9791,.0408;-1.7562,-2.2327,-.8748; 2.0624822 2.0507901 1.0497397 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= 170 RedAO= T EigKep= 9.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366845098289 -382.366845098 1 3.811504148562e+02 -1.312690383618e+03 3.452315630346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT35.600S Fri Apr 21 22:42:39 2023 -19.12470 -19.12347 -19.12318 -19.12293 -19.12241 -1.02564 -1.01663 -1.01579 -1.00089 -0.99992 -0.54496 -0.54003 -0.53800 -0.53413 -0.53266 -0.43304 -0.43027 -0.38855 -0.38680 -0.35897 -0.32623 -0.32197 -0.32095 -0.32024 -0.31513 0.00580 0.03658 0.03849 0.06572 0.06739 0.11461 0.12295 0.12705 0.12922 0.14403 0.14966 0.16054 0.17323 0.18712 0.20396 0.20577 0.21197 0.22793 0.23642 0.24430 0.24991 0.27658 0.28235 0.29034 0.29554 0.29880 0.30925 0.33051 0.34966 0.37129 0.48624 0.48939 0.49575 0.50890 0.51224 0.56626 0.59176 0.59483 0.62643 0.63246 0.89000 0.93748 0.94670 0.95730 0.97108 0.98622 1.02621 1.02943 1.03243 1.03771 1.07318 1.07685 1.07787 1.08366 1.11751 1.23873 1.25914 1.26901 1.28798 1.29440 1.29740 1.30145 1.32608 1.35679 1.36042 1.36695 1.39360 1.41487 1.42591 1.45415 1.54153 1.58379 1.59819 1.61336 1.61939 1.70366 1.74854 1.76236 1.77851 1.80657 2.01716 2.02416 2.02688 2.02775 2.03315 2.30712 2.30848 2.31548 2.31653 2.32792 2.45975 2.49089 2.49479 2.50112 2.50783 2.67775 2.68341 2.70046 2.73400 2.73798 3.10293 3.10891 3.11251 3.11652 3.12264 3.13717 3.14000 3.17911 3.18438 3.20356 3.29684 3.30632 3.31284 3.31381 3.32176 3.65112 3.68824 3.70618 3.72612 3.74779 3.88295 3.88870 3.89503 3.90708 3.91185 4.95043 4.97088 4.97515 4.97784 4.98781 5.37664 5.38162 5.38830 5.39281 5.40534 5.65072 5.65660 5.65979 5.67051 5.67584 49.85580 49.85931 49.90862 49.91083 49.92363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700409 0.436801 0.266774 0.268863 -0.700743 0.432466 -0.705811 0.430925 0.268572 0.270932 -0.701477 0.431958 -0.693561 0.428692 0.266018 -0.00000 0.1747 -0.1841 0.9431 0.9767 -30.0177 -29.2948 -30.0491 -0.7706 4.6159 -1.0515 -0.2305 0.4924 -0.2619 -0.7706 4.6159 -1.0515 4.2074 -8.1803 0.3573 4.6691 -1.5628 22.6817 -3.6094 3.9121 -10.9357 -12.1178 -531.6159 -518.8737 -39.8001 0.3199 19.9331 -17.9071 -37.1394 2.7908 -0.7843 -166.6815 -81.8314 -82.3626 25.7883 29.1070 2.7877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-solo/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668451 RMSD=5.039e-09 Dipole=-0.033919,-0.0578431,-0.3783562 Quadrupole=-1.9575837,0.1514797,1.8061039,-0.2419501,-3.0041221,0.4187234 PG=C01 [X(H10O5)] 0 1.7639365933 -1.3283238121 -0.205581607 0 1.8058692746 -0.381133699 -0.4742288717 0 2.0444153925 -1.8391604838 -0.96970323 0 -3.0037764214 -0.1735079925 0.0378242175 0 -0.5824563632 -1.8976374734 1.0130966276 0 0.283846579 -1.7336383943 0.5704868413 0 1.6955060614 1.3091071902 -0.8571069602 0 0.8133122983 1.6951587252 -0.6421141747 0 -0.3754087663 -2.1677000742 1.9121222209 0 1.9698091589 1.7085897139 -1.6866655754 0 -2.2702683677 0.1633351845 0.5595953799 0 -1.6919806369 -0.6117976269 0.7558115232 0 -0.7649818984 2.2572116432 -0.2506681973 0 -1.3596760365 1.517866313 0.0199181157 0 -0.8543907522 2.9291063264 0.4311048586 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7639,-1.3283,-.2056;1.8059,-.3811,-.4742;2.0444,-1.8392,-.9697;-3.0038,-.1735,.0378;-.5825,-1.8976,1.0131;.2838,-1.7336,.5705;1.6955,1.3091,-.8571;.8133,1.6952,-.6421;-.3754,-2.1677,1.9121;1.9698,1.7086,-1.6867;-2.2703,.1633,.5596;-1.692,-.6118,.7558;-.765,2.2572,-.2507;-1.3597,1.5179,.0199;-.8544,2.9291,.4311; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF27 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9510604659 15 15 15 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) -0.0094998372 0.000000 0.985443 0.000000 0.960991 1.558281 0.000000 4.911612 4.841281 5.410522 0.000000 2.704599 3.196251 3.291712 3.128349 0.000000 1.719659 2.288505 2.341564 3.677798 0.986549 0.000000 2.717574 1.736574 3.169543 5.008224 4.355455 3.645423 0.000000 3.199327 2.307454 3.756906 4.303998 4.194768 3.675239 0.986673 0.000000 3.125063 3.693841 3.777354 3.794484 0.961275 1.556603 4.903622 4.781094 0.000000 3.385090 2.421533 3.620239 5.590412 5.177610 4.448162 0.960727 1.558446 5.785926 0.000000 4.368679 4.240299 4.996523 0.961115 2.702218 3.181530 4.364310 3.646787 3.294472 5.041008 0.000000 3.658012 3.714991 4.294703 1.558336 1.717738 2.279641 4.215026 3.681404 2.343341 4.975801 0.986787 0.000000 4.387884 3.690545 5.018963 3.317202 4.346630 4.207282 2.705674 1.720507 4.940574 3.137221 2.703097 3.178607 0.000000 4.231856 3.724387 4.882296 2.358842 3.640898 3.684640 3.185418 2.278508 4.258241 3.746235 1.719065 2.277594 0.986666 0.000000 5.038524 4.342154 5.753408 3.794831 4.869304 4.801687 3.284183 2.335735 5.329191 3.735066 3.109776 3.653080 0.961380 1.554344 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1703,.7831,.0602;1.9603,-.1794,.0337;2.7581,.9114,.8095;-2.6492,.9478,.9927;-.0697,2.2808,-.1719;.7707,1.7723,-.0803;1.3943,-1.8193,-.0446;.4103,-1.8853,-.074;.0153,2.7923,-.9813;1.6961,-2.5373,.5179;-2.1942,.6527,.1992;-1.4528,1.2874,.0537;-1.3101,-1.8844,-.0976;-1.6772,-.9791,.0408;-1.7562,-2.2327,-.8748; 2.0624822 2.0507901 1.0497397 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= 170 RedAO= T EigKep= 9.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366845098289 -382.366845098 1 3.811504148562e+02 -1.312690383618e+03 3.452315630346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 7.7136 160.74 0.0289 0.000 25 26 0.66341 25 27 -0.19039 -382.083376634 2 Singlet-A 7.8936 157.07 0.0343 0.000 23 26 0.19918 23 28 0.10411 24 26 0.61394 24 27 0.10876 24 28 0.12956 3 Singlet-A 7.9079 156.79 0.0660 0.000 22 28 -0.11135 23 26 0.62547 23 27 0.11918 24 26 -0.20125 4 Singlet-A 7.9188 156.57 0.0442 0.000 22 26 0.64671 22 27 0.14405 23 28 -0.12480 5 Singlet-A 8.0126 154.74 0.1104 0.000 21 26 0.63110 21 27 -0.16806 25 28 -0.17355 25 30 -0.10719 6 Singlet-A 8.6441 143.43 0.0021 0.000 21 30 0.13560 25 26 0.22663 25 27 0.61006 25 28 -0.14563 7 Singlet-A 8.6862 142.74 0.0037 0.000 20 26 0.25841 21 26 0.19193 21 27 0.18125 22 27 -0.10237 23 27 0.11068 23 28 0.12528 24 28 0.10473 25 27 0.11836 25 28 0.46642 25 30 0.16649 8 Singlet-A 8.7559 141.60 0.0050 0.000 22 26 -0.13758 22 27 0.27230 22 29 -0.14823 23 27 -0.20444 23 29 0.11940 24 26 -0.20471 24 27 0.45535 24 29 -0.12178 25 28 0.12727 9 Singlet-A 8.7652 141.45 0.0050 0.000 21 26 -0.17509 22 26 0.11380 22 27 -0.16178 23 27 0.21485 23 28 0.27174 24 26 -0.12341 24 27 0.19009 24 28 0.33438 24 29 0.12022 24 30 -0.14394 25 28 -0.22594 25 30 -0.12217 10 Singlet-A 8.7931 141.00 0.0041 0.000 22 26 0.12435 22 28 0.34491 22 29 -0.16044 23 26 0.21509 23 27 -0.20097 23 28 0.34952 23 29 -0.18674 24 28 -0.23241 25 28 -0.10231 11 Singlet-A 8.9144 139.08 0.0045 0.000 20 26 0.28003 21 28 -0.10448 22 27 0.18177 22 28 0.17088 23 27 0.42275 23 28 -0.17255 24 27 0.22778 24 28 -0.22093 25 28 -0.10339 12 Singlet-A 8.9331 138.79 0.0228 0.000 20 26 0.19331 21 27 0.27667 22 27 0.39119 24 27 -0.27500 24 28 0.24631 25 28 -0.21893 13 Singlet-A 8.9545 138.46 0.0051 0.000 20 26 -0.13881 21 27 -0.33047 22 27 0.34220 23 27 0.24497 23 28 0.27923 24 27 -0.21113 25 28 0.19322 14 Singlet-A 8.9754 138.14 0.0039 0.000 20 26 0.11959 21 27 -0.30805 22 28 0.37213 23 27 -0.15513 23 28 -0.24059 24 28 0.33598 25 28 0.10615 15 Singlet-A 9.0269 137.35 0.0133 0.000 20 26 0.38566 21 27 -0.20166 21 28 -0.31828 22 28 -0.33506 23 27 -0.17843 16 Singlet-A 9.0727 136.66 0.0079 0.000 20 26 0.30973 21 27 -0.12886 21 28 0.55492 21 30 0.10907 25 27 -0.12887 17 Singlet-A 9.4637 131.01 0.0155 0.000 20 27 -0.12646 21 27 -0.24556 24 29 -0.14180 25 28 -0.15335 25 29 0.17124 25 30 0.53765 18 Singlet-A 9.4974 130.55 0.0016 0.000 22 27 0.17681 22 29 0.21927 22 30 -0.12304 23 27 -0.10779 23 29 -0.32374 24 27 0.14060 24 29 0.39152 24 30 -0.17909 25 29 0.11209 25 30 0.16940 19 Singlet-A 9.5202 130.23 0.0147 0.000 19 26 -0.13126 20 28 0.12566 22 28 0.19670 22 29 0.36998 23 28 0.13041 23 29 0.40548 24 28 -0.14186 24 30 -0.20957 20 Singlet-A 9.5456 129.89 0.0022 0.000 22 29 0.37329 22 30 -0.18201 23 28 0.19319 23 30 0.30781 24 27 0.13272 24 28 0.11093 24 29 -0.14500 24 30 0.29694 25 29 -0.15330 PT1693.500S Fri Apr 21 22:49:45 2023 -19.12470 -19.12347 -19.12318 -19.12293 -19.12241 -1.02564 -1.01663 -1.01579 -1.00089 -0.99992 -0.54496 -0.54003 -0.53800 -0.53413 -0.53266 -0.43304 -0.43027 -0.38855 -0.38680 -0.35897 -0.32623 -0.32197 -0.32095 -0.32024 -0.31513 0.00580 0.03658 0.03849 0.06572 0.06739 0.11461 0.12295 0.12705 0.12922 0.14403 0.14966 0.16054 0.17323 0.18712 0.20396 0.20577 0.21197 0.22793 0.23642 0.24430 0.24991 0.27658 0.28235 0.29034 0.29554 0.29880 0.30925 0.33051 0.34966 0.37129 0.48624 0.48939 0.49575 0.50890 0.51224 0.56626 0.59176 0.59483 0.62643 0.63246 0.89000 0.93748 0.94670 0.95730 0.97108 0.98622 1.02621 1.02943 1.03243 1.03771 1.07318 1.07685 1.07787 1.08366 1.11751 1.23873 1.25914 1.26901 1.28798 1.29440 1.29740 1.30145 1.32608 1.35679 1.36042 1.36695 1.39360 1.41487 1.42591 1.45415 1.54153 1.58379 1.59819 1.61336 1.61939 1.70366 1.74854 1.76236 1.77851 1.80657 2.01716 2.02416 2.02688 2.02775 2.03315 2.30712 2.30848 2.31548 2.31653 2.32792 2.45975 2.49089 2.49479 2.50112 2.50783 2.67775 2.68341 2.70046 2.73400 2.73798 3.10293 3.10891 3.11251 3.11652 3.12264 3.13717 3.14000 3.17911 3.18438 3.20356 3.29684 3.30632 3.31284 3.31381 3.32176 3.65112 3.68824 3.70618 3.72612 3.74779 3.88295 3.88870 3.89503 3.90708 3.91185 4.95043 4.97088 4.97515 4.97784 4.98781 5.37664 5.38162 5.38830 5.39281 5.40534 5.65072 5.65660 5.65979 5.67051 5.67584 49.85580 49.85931 49.90862 49.91083 49.92363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700409 0.436801 0.266774 0.268863 -0.700743 0.432466 -0.705811 0.430925 0.268572 0.270932 -0.701477 0.431958 -0.693561 0.428692 0.266018 -0.00000 0.1747 -0.1841 0.9431 0.9767 -30.0177 -29.2948 -30.0491 -0.7706 4.6159 -1.0515 -0.2305 0.4924 -0.2619 -0.7706 4.6159 -1.0515 4.2074 -8.1803 0.3573 4.6691 -1.5628 22.6817 -3.6094 3.9121 -10.9357 -12.1178 -531.6159 -518.8737 -39.8001 0.3199 19.9331 -17.9071 -37.1394 2.7908 -0.7843 -166.6815 -81.8314 -82.3626 25.7883 29.1070 2.7877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668451 RMSD=5.039e-09 PG=C01 [X(H10O5)] 0 1.7639365933 -1.3283238121 -0.205581607 0 1.8058692746 -0.381133699 -0.4742288717 0 2.0444153925 -1.8391604838 -0.96970323 0 -3.0037764214 -0.1735079925 0.0378242175 0 -0.5824563632 -1.8976374734 1.0130966276 0 0.283846579 -1.7336383943 0.5704868413 0 1.6955060614 1.3091071902 -0.8571069602 0 0.8133122983 1.6951587252 -0.6421141747 0 -0.3754087663 -2.1677000742 1.9121222209 0 1.9698091589 1.7085897139 -1.6866655754 0 -2.2702683677 0.1633351845 0.5595953799 0 -1.6919806369 -0.6117976269 0.7558115232 0 -0.7649818984 2.2572116432 -0.2506681973 0 -1.3596760365 1.517866313 0.0199181157 0 -0.8543907522 2.9291063264 0.4311048586 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7639,-1.3283,-.2056;1.8059,-.3811,-.4742;2.0444,-1.8392,-.9697;-3.0038,-.1735,.0378;-.5825,-1.8976,1.0131;.2838,-1.7336,.5705;1.6955,1.3091,-.8571;.8133,1.6952,-.6421;-.3754,-2.1677,1.9121;1.9698,1.7086,-1.6867;-2.2703,.1633,.5596;-1.692,-.6118,.7558;-.765,2.2572,-.2507;-1.3597,1.5179,.0199;-.8544,2.9291,.4311; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-solo/ CONF27 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 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.9510604659 15 15 15 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) -0.0094998372 0.000000 0.985443 0.000000 0.960991 1.558281 0.000000 4.911612 4.841281 5.410522 0.000000 2.704599 3.196251 3.291712 3.128349 0.000000 1.719659 2.288505 2.341564 3.677798 0.986549 0.000000 2.717574 1.736574 3.169543 5.008224 4.355455 3.645423 0.000000 3.199327 2.307454 3.756906 4.303998 4.194768 3.675239 0.986673 0.000000 3.125063 3.693841 3.777354 3.794484 0.961275 1.556603 4.903622 4.781094 0.000000 3.385090 2.421533 3.620239 5.590412 5.177610 4.448162 0.960727 1.558446 5.785926 0.000000 4.368679 4.240299 4.996523 0.961115 2.702218 3.181530 4.364310 3.646787 3.294472 5.041008 0.000000 3.658012 3.714991 4.294703 1.558336 1.717738 2.279641 4.215026 3.681404 2.343341 4.975801 0.986787 0.000000 4.387884 3.690545 5.018963 3.317202 4.346630 4.207282 2.705674 1.720507 4.940574 3.137221 2.703097 3.178607 0.000000 4.231856 3.724387 4.882296 2.358842 3.640898 3.684640 3.185418 2.278508 4.258241 3.746235 1.719065 2.277594 0.986666 0.000000 5.038524 4.342154 5.753408 3.794831 4.869304 4.801687 3.284183 2.335735 5.329191 3.735066 3.109776 3.653080 0.961380 1.554344 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1703,.7831,.0602;1.9603,-.1794,.0337;2.7581,.9114,.8095;-2.6492,.9478,.9927;-.0697,2.2808,-.1719;.7707,1.7723,-.0803;1.3943,-1.8193,-.0446;.4103,-1.8853,-.074;.0153,2.7923,-.9813;1.6961,-2.5373,.5179;-2.1942,.6527,.1992;-1.4528,1.2874,.0537;-1.3101,-1.8844,-.0976;-1.6772,-.9791,.0408;-1.7562,-2.2327,-.8748; 2.0624822 2.0507901 1.0497397 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= 285 RedAO= T EigKep= 6.06D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.370955905998 -382.382451273276 -0.011495367279 -382.382518866600 -0.000067593324 -382.382553003399 -0.000034136799 -382.382563110233 -0.000010106834 -382.382563169142 -0.000000058909 -382.382563171197 -0.000000002055 -382.382563172125 -0.000000000927 -382.382563172170 -0.000000000045 -382.382563172 9 3.811089242231e+02 -1.312723163020e+03 3.452901149960e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT385.300S Fri Apr 21 22:51:38 2023 -19.12411 -19.12289 -19.12254 -19.12232 -19.12170 -1.02393 -1.01489 -1.01401 -0.99904 -0.99806 -0.54307 -0.53815 -0.53612 -0.53239 -0.53085 -0.43275 -0.42994 -0.38850 -0.38674 -0.35935 -0.32613 -0.32181 -0.32103 -0.32033 -0.31525 0.00477 0.03542 0.03735 0.06434 0.06645 0.11429 0.12361 0.12676 0.12868 0.14262 0.14848 0.15944 0.17192 0.18594 0.20083 0.20371 0.20690 0.22530 0.23493 0.24254 0.24798 0.26925 0.27453 0.28811 0.29239 0.29557 0.30378 0.32335 0.34384 0.36334 0.46514 0.47202 0.47666 0.48952 0.49337 0.52581 0.55792 0.56114 0.57614 0.58698 0.58799 0.60668 0.61458 0.63631 0.66358 0.69575 0.70002 0.71531 0.76755 0.77913 0.79019 0.80221 0.81246 0.82042 0.83660 0.84827 0.85237 0.86795 0.86997 0.89092 0.91270 0.93186 0.94162 0.94474 0.95499 1.00179 1.01403 1.02851 1.03448 1.05342 1.08005 1.08710 1.10019 1.11640 1.12236 1.13314 1.13498 1.14657 1.14940 1.15944 1.18210 1.19189 1.19482 1.20498 1.25209 1.26542 1.28164 1.29548 1.30847 1.33189 1.36220 1.38478 1.44094 1.47888 1.48771 1.49636 1.52030 1.55864 1.56600 1.57998 1.59068 1.60465 1.65075 1.67863 1.70611 1.75645 1.80743 1.86758 1.88417 1.89345 2.16779 2.17649 2.18661 2.20843 2.21391 2.67897 2.69745 2.70285 2.72717 2.75064 2.76642 2.77295 2.83126 2.83977 2.87738 3.02794 3.11293 3.13202 3.14067 3.15249 3.16363 3.16491 3.20633 3.28551 3.29039 3.31354 3.32665 3.33083 3.33699 3.35424 3.38997 3.40915 3.41753 3.42346 3.43045 3.51502 3.51706 3.53430 3.53935 3.54979 3.75872 3.77091 3.79312 3.79855 3.82550 3.98119 3.99225 3.99671 4.01426 4.01743 4.12418 4.14700 4.18877 4.21203 4.25669 4.27629 4.28291 4.30647 4.31910 4.35039 4.63204 4.63964 4.64755 4.64962 4.65461 4.81270 4.82389 4.84447 4.84551 4.87885 5.08142 5.08910 5.10266 5.11110 5.11291 5.12217 5.14662 5.17481 5.19225 5.20158 5.25182 5.25720 5.26505 5.26874 5.27778 5.37864 5.38826 5.39072 5.41797 5.42865 5.46531 5.48160 5.48653 5.50214 5.50933 5.54594 5.57818 5.58309 5.58698 5.59181 5.59671 5.61953 5.63020 5.70370 5.70736 5.78184 5.78436 5.79942 5.85713 5.86839 6.92359 6.93126 6.97554 6.99118 7.00267 7.00343 7.00912 7.04757 7.06287 7.09056 14.36615 14.37182 14.37564 14.37968 14.38111 14.39207 14.40550 14.40975 14.41982 14.42442 14.43653 14.43812 14.44648 14.45479 14.46987 14.65440 14.65643 14.65786 14.66409 14.67001 15.06355 15.06559 15.06737 15.06919 15.07819 49.98983 49.99952 50.01305 50.01749 50.01869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.696618 0.467341 0.226429 0.229723 -0.712520 0.481810 -0.696971 0.474154 0.230972 0.225311 -0.710535 0.480828 -0.709895 0.478962 0.231010 -0.00000 0.1645 -0.1632 0.8648 0.8953 -29.7555 -29.0844 -29.9520 -0.7194 4.3391 -0.9981 -0.1582 0.5129 -0.3547 -0.7194 4.3391 -0.9981 4.0257 -7.8378 0.3009 4.4624 -1.4789 21.6446 -3.4931 3.8267 -10.4297 -11.6664 -529.5550 -517.0430 -39.3794 0.4193 18.9678 -17.3277 -36.3124 2.5846 -0.6948 -166.3646 -81.3722 -81.9918 25.2211 28.0877 2.7866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 5H2O-solo/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825632 RMSD=3.487e-09 Dipole=-0.0300789,-0.0555868,-0.346531 Quadrupole=-1.8115237,0.1701013,1.6414224,-0.24446,-2.8577684,0.3598301 PG=C01 [X(H10O5)] 0 1.7639365933 -1.3283238121 -0.205581607 0 1.8058692746 -0.381133699 -0.4742288717 0 2.0444153925 -1.8391604838 -0.96970323 0 -3.0037764214 -0.1735079925 0.0378242175 0 -0.5824563632 -1.8976374734 1.0130966276 0 0.283846579 -1.7336383943 0.5704868413 0 1.6955060614 1.3091071902 -0.8571069602 0 0.8133122983 1.6951587252 -0.6421141747 0 -0.3754087663 -2.1677000742 1.9121222209 0 1.9698091589 1.7085897139 -1.6866655754 0 -2.2702683677 0.1633351845 0.5595953799 0 -1.6919806369 -0.6117976269 0.7558115232 0 -0.7649818984 2.2572116432 -0.2506681973 0 -1.3596760365 1.517866313 0.0199181157 0 -0.8543907522 2.9291063264 0.4311048586