Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF51 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:-1.6346,1.2166,.6486;-.8286,1.1196,1.1754;-1.8208,.3175,.3451;1.1534,-.1334,-1.5078;-.846,2.1819,-1.8004;-.1935,2.8702,-1.6627;-1.2747,-1.5153,-.4299;-.6338,-1.0782,-1.0828;-1.201,1.9731,-.9109;-1.836,-2.0952,-.9472;.3297,-.2935,-2.0091;-.0695,.5954,-2.1162;2.439,.2315,-.29;2.9945,-.5362,-.1486;1.9501,.3564,.544;-.0305,-2.1398,1.8355;-.4894,-2.0494,.9653;-.7133,-2.3861,2.4614;.8424,.3472,1.9777;1.1644,.6021,2.8437;.5468,-.5976,2.0379; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071387/Gau-21631.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071387/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF51/ #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/ CONF51 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 4 4 5 5 5 7 7 7 8 11 13 13 15 16 16 16 19 19 2 3 9 11 13 6 9 12 8 10 17 11 12 14 15 19 17 18 21 20 21 0.9677 0.967 1.7867 0.9774 1.808 0.9584 0.9802 1.7943 1.014 0.9587 1.6877 1.5499 0.9803 0.9581 0.9747 1.8118 0.9879 0.9585 1.6591 0.9584 0.9918 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 2 2 3 6 6 9 8 8 10 4 4 8 5 4 4 14 17 17 18 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 9 9 9 12 12 10 17 17 8 12 12 11 14 15 15 18 21 21 20 21 21 103.7709 108.3924 99.5862 105.6102 111.4482 97.3597 106.4619 112.0017 121.8053 107.4674 104.5181 105.7347 163.4857 110.4889 104.2101 105.4984 105.5342 100.6079 114.0198 120.5509 103.5959 107.375 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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 11 7 1 13 7 16 11 7 1 13 7 16 4 8 9 15 17 21 4 8 9 15 17 21 13 11 5 19 16 19 13 11 5 19 16 19 1 1 4 5 2 1 1 1 4 5 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.2007 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 174.9354 166.4702 176.9816 166.709 172.2936 177.2001 179.4094 176.178 169.8516 180.171 188.1729 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 2 2 3 3 10 10 17 17 8 8 10 10 8 8 12 12 6 9 4 8 4 4 14 14 17 17 18 18 1 1 1 1 7 7 7 7 7 7 7 7 11 11 11 11 5 5 11 11 13 13 13 13 16 16 16 16 5 5 5 5 11 11 11 11 16 16 16 16 13 13 13 13 12 12 12 12 19 19 19 19 19 19 19 19 6 12 6 12 4 12 4 12 18 21 18 21 14 15 14 15 11 11 5 5 20 21 20 21 15 20 15 20 -43.1655 68.9263 -149.3964 -37.3046 -148.9093 100.8159 -11.6422 -121.917 169.288 53.2297 -59.8909 -175.9492 76.6674 -34.8013 -174.3483 74.183 91.6666 -18.3479 -66.2654 47.0065 -174.4235 66.322 71.7636 -47.491 -63.8168 166.3907 -174.7771 55.4304 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 364 245 392.4012725879 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00125 0.00199 0.00321 0.00480 0.00654 0.00701 0.00832 0.01128 0.01345 0.01530 0.01616 0.01941 0.02041 0.02360 0.02801 0.03098 0.03379 0.04059 0.04499 0.04656 0.05634 0.05927 0.06243 0.06641 0.07008 0.07156 0.07306 0.08037 0.08568 0.09090 0.09381 0.09934 0.10705 0.11707 0.13191 0.14040 0.14931 0.16253 0.18793 0.26457 0.41863 0.46571 0.48063 0.49635 0.50909 0.51100 0.52201 0.53252 0.54374 0.55210 0.55842 0.55866 0.55905 0.56026 1.21489 2.81531 -7.22010171e-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 A33 A34 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 1.83594 1.83755 3.37937 1.84765 3.45369 1.81518 1.85771 3.44884 1.90809 1.81736 3.29938 3.03018 1.85004 1.81672 1.84630 3.46355 1.86280 1.81647 3.23905 1.81742 1.86892 1.81451 1.97833 1.75224 1.86782 2.24019 1.72361 1.86178 1.96747 2.14996 1.89863 1.83117 1.85361 2.79149 2.10127 1.88095 1.85247 1.85840 1.82060 2.15462 2.14243 1.84496 1.87403 2.92711 3.01322 2.89792 3.01614 2.90425 2.94723 3.09575 3.11851 2.95777 2.99560 3.19392 3.35056 -1.22739 1.09610 -3.10053 -0.77704 -2.68933 1.65605 -0.22970 -2.16750 -3.05167 0.97563 -0.73221 -2.98809 1.55828 -0.53354 -2.80600 1.38536 2.29823 0.20444 -1.51560 0.49353 -2.97276 1.14573 1.08041 -1.08429 -1.13976 2.79543 3.07039 0.72240 0.00002 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00028 0.00001 -0.00001 0.00000 -0.00001 -0.00028 0.00006 0.00000 -0.00035 -0.00018 0.00002 0.00001 -0.00002 0.00027 0.00004 0.00001 -0.00016 0.00000 0.00001 0.00002 -0.00014 -0.00012 -0.00003 0.00014 0.00008 -0.00002 -0.00028 -0.00011 -0.00022 -0.00008 0.00013 -0.00009 -0.00023 0.00012 -0.00004 -0.00005 0.00023 0.00015 -0.00019 0.00007 0.00005 0.00010 0.00007 0.00003 -0.00008 0.00004 -0.00014 0.00018 0.00017 0.00014 -0.00022 -0.00011 0.00040 -0.00022 -0.00001 -0.00018 0.00004 0.00045 0.00055 -0.00002 0.00008 0.00057 0.00026 0.00006 -0.00025 -0.00015 -0.00010 -0.00008 -0.00003 0.00027 0.00013 -0.00014 -0.00036 0.00001 0.00002 0.00032 0.00033 -0.00008 0.00011 -0.00032 -0.00013 0.00002 0.00002 0.00015 -0.00001 0.00026 0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00029 0.00001 0.00001 -0.00001 0.00029 0.00000 0.00000 -0.00015 0.00000 0.00003 -0.00006 -0.00017 -0.00002 -0.00006 0.00001 -0.00012 0.00002 -0.00003 -0.00002 -0.00006 -0.00001 0.00008 -0.00003 -0.00017 -0.00001 -0.00002 0.00007 -0.00023 -0.00003 -0.00001 -0.00008 0.00002 0.00016 -0.00012 0.00015 -0.00022 0.00012 0.00016 -0.00009 -0.00003 0.00010 -0.00012 0.00009 0.00002 0.00003 -0.00005 0.00012 0.00004 -0.00018 -0.00016 -0.00018 -0.00016 0.00030 0.00039 0.00021 0.00030 -0.00022 -0.00006 -0.00011 0.00005 -0.00042 -0.00022 0.00020 0.00017 0.00018 0.00019 0.00045 0.00047 -0.00051 -0.00041 -0.00043 -0.00033 0.00003 0.00002 0.00044 -0.00000 0.00024 0.00001 -0.00000 -0.00031 0.00002 0.00001 -0.00037 0.00011 0.00003 0.00002 -0.00002 0.00056 0.00005 0.00001 -0.00031 0.00000 0.00004 -0.00004 -0.00030 -0.00014 -0.00009 0.00015 -0.00004 -0.00000 -0.00031 -0.00013 -0.00027 -0.00009 0.00022 -0.00013 -0.00040 0.00011 -0.00007 0.00003 -0.00000 0.00012 -0.00020 -0.00000 0.00007 0.00026 -0.00005 0.00019 -0.00030 0.00016 0.00002 0.00009 0.00013 0.00024 -0.00034 -0.00002 0.00042 -0.00019 -0.00005 -0.00006 0.00008 0.00027 0.00038 -0.00020 -0.00008 0.00087 0.00066 0.00027 0.00005 -0.00037 -0.00016 -0.00019 0.00003 -0.00016 -0.00009 0.00006 -0.00019 0.00019 0.00021 0.00077 0.00079 -0.00059 -0.00030 -0.00075 -0.00046 1.83597 1.83757 3.37981 1.84765 3.45394 1.81519 1.85771 3.44854 1.90810 1.81737 3.29901 3.03030 1.85007 1.81674 1.84628 3.46411 1.86285 1.81648 3.23874 1.81742 1.86896 1.81447 1.97803 1.75210 1.86773 2.24034 1.72357 1.86178 1.96716 2.14983 1.89836 1.83108 1.85383 2.79137 2.10087 1.88106 1.85240 1.85842 1.82060 2.15474 2.14223 1.84496 1.87410 2.92737 3.01317 2.89811 3.01584 2.90441 2.94725 3.09584 3.11864 2.95801 2.99526 3.19390 3.35098 -1.22758 1.09605 -3.10059 -0.77697 -2.68907 1.65643 -0.22990 -2.16758 -3.05080 0.97629 -0.73194 -2.98804 1.55791 -0.53370 -2.80619 1.38539 2.29807 0.20434 -1.51554 0.49334 -2.97257 1.14594 1.08118 -1.08350 -1.14035 2.79514 3.06964 0.72194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001527 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.555802e-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 4 4 5 5 5 7 7 7 8 11 13 13 15 16 16 16 19 19 2 3 9 11 13 6 9 12 8 10 17 11 12 14 15 19 17 18 21 20 21 0.9715 0.9724 1.7883 0.9777 1.8276 0.9606 0.9831 1.825 1.0097 0.9617 1.746 1.6035 0.979 0.9614 0.977 1.8328 0.9858 0.9612 1.714 0.9617 0.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 4 4 8 5 4 4 14 17 17 18 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 9 9 9 12 12 10 17 17 8 12 12 11 14 15 15 18 21 21 20 21 21 103.9638 113.35 100.3961 107.018 128.3532 98.7554 106.6719 112.7277 123.1838 108.7834 104.9185 106.2042 159.9407 120.3938 107.7702 106.1387 106.4783 104.3127 123.4508 122.7522 105.7085 107.3739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 11 7 1 13 7 16 11 7 1 13 7 4 8 9 15 17 21 4 8 9 15 17 13 11 5 19 16 19 13 11 5 19 16 1 1 4 5 2 1 1 1 4 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.7112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.6448 166.0387 172.8121 166.4012 168.8638 177.3735 178.6775 169.4675 171.6353 182.9981 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 2 2 3 3 10 10 17 17 8 8 10 10 8 8 12 12 6 9 4 8 4 4 14 14 17 17 18 1 1 1 1 7 7 7 7 7 7 7 7 11 11 11 11 5 5 11 11 13 13 13 13 16 16 16 5 5 5 5 11 11 11 11 16 16 16 16 13 13 13 13 12 12 12 12 19 19 19 19 19 19 19 6 12 6 12 4 12 4 12 18 21 18 21 14 15 14 15 11 11 5 5 20 21 20 21 15 20 15 -70.324 62.8021 -177.6473 -44.5211 -154.0875 94.8846 -13.1608 -124.1887 -174.8479 55.8996 -41.9524 -171.2049 89.283 -30.5697 -160.7719 79.3754 131.6786 11.7134 -86.8377 28.2773 -170.3268 65.6453 61.9027 -62.1252 -65.3037 160.1665 175.9202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0182715905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6346,1.2166,.6486;-.8286,1.1196,1.1754;-1.8208,.3175,.3451;1.1533,-.1334,-1.5078;-.846,2.1819,-1.8004;-.1935,2.8702,-1.6627;-1.2747,-1.5153,-.4299;-.6338,-1.0782,-1.0828;-1.201,1.9731,-.9109;-1.836,-2.0952,-.9472;.3297,-.2935,-2.0092;-.0695,.5954,-2.1162;2.439,.2315,-.29;2.9946,-.5362,-.1486;1.9501,.3564,.544;-.0305,-2.1398,1.8355;-.4894,-2.0494,.9653;-.7133,-2.3861,2.4614;.8424,.3472,1.9777;1.1644,.6021,2.8437;.5468,-.5976,2.0379; 0.000000 0.967719 0.000000 0.967014 1.522206 0.000000 3.774226 3.563405 3.533008 0.000000 2.747934 3.159809 3.004911 3.073081 0.000000 3.186369 3.394535 3.632578 3.295424 0.958386 0.000000 2.958955 3.117410 2.063442 2.994458 3.966236 4.681984 0.000000 3.043878 3.157175 2.322924 2.065652 3.344847 4.014934 1.013998 0.000000 1.786677 2.284683 2.168588 3.215058 0.980231 1.544327 3.522137 3.108310 0.000000 3.681691 3.981834 2.737034 3.619271 4.472311 5.278721 0.958655 1.580551 4.117728 0.000000 3.633481 3.671523 3.246634 0.977441 2.748357 3.225336 2.561440 1.549867 2.947319 3.010694 0.000000 3.237149 3.418449 3.033538 1.548188 1.794292 2.322840 2.958246 2.046273 2.151961 3.424416 0.980341 0.000000 4.294757 3.689640 4.307715 1.808019 4.108111 3.972031 4.106335 3.432993 4.082631 4.911292 2.771291 3.124110 0.000000 5.013615 4.371657 4.915299 2.323714 4.986637 4.905079 4.389101 3.785662 4.947737 5.138348 3.259144 3.813237 0.958127 0.000000 3.687881 2.949995 3.776310 2.254834 4.080044 3.972855 3.853628 3.373504 3.828766 4.750588 3.092942 3.348501 0.974737 1.538579 0.000000 3.904739 3.419975 3.385942 4.074828 5.706281 6.112579 2.658914 3.163442 5.082161 3.317376 4.280143 4.806116 4.029737 3.957125 3.438228 0.000000 3.475408 3.194035 2.785590 3.533523 5.067575 5.585383 1.687733 2.271322 4.495229 2.339423 3.549865 4.082553 3.918389 3.958365 3.452028 0.987927 0.000000 4.136992 3.735926 3.607621 4.930886 6.248820 6.701304 3.071349 3.778730 5.532924 3.600518 5.045106 5.500817 4.935490 4.897200 4.276857 0.958511 1.549822 0.000000 2.942411 2.008141 3.123930 3.532199 4.526716 4.548751 3.707752 3.684803 3.893961 4.657721 4.070454 4.201614 2.775790 3.151722 1.811821 2.639585 2.922795 3.182039 0.000000 3.609736 2.650105 3.903218 4.413209 5.301441 5.224529 4.598734 4.634014 4.644503 5.536092 5.004887 5.111092 3.403238 3.687679 2.442641 3.156276 3.646089 3.549809 0.958396 0.000000 3.159051 2.363107 3.050943 3.627028 4.939443 5.125226 3.201527 3.370996 4.284669 4.102588 4.064279 4.365763 3.112398 3.282719 2.260799 1.659102 2.081365 2.228454 0.991805 1.571595 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:-.5814,-1.318,1.5606;.0203,-.5756,1.7133;-.2783,-1.6911,.7215;-.8744,1.1725,-1.2601;-2.9042,-.2387,.5652;-3.1182,.5468,1.0709;.384,-1.5445,-1.2273;-.2726,-.7969,-1.4224;-2.1618,-.6654,1.0423;.2585,-2.2023,-1.9133;-1.2982,.3537,-1.5849;-2.0087,.1703,-.9348;.0441,2.4599,-.3839;.7319,2.8216,-.9444;.511,1.9805,.3248;2.711,-.5612,-.3976;1.9145,-.9542,-.8303;3.2198,-1.3054,-.0721;1.4075,.8456,1.4161;1.9595,1.1835,2.123;1.9955,.3418,.7963; 1.3467170 0.9586148 0.8856289 -19.14954 -19.14238 -19.13505 -19.13177 -19.12131 -19.11820 -19.10941 -1.04823 -1.03282 -1.02744 -1.02115 -1.01502 -1.00670 -0.99228 -0.57265 -0.55710 -0.54799 -0.54634 -0.53668 -0.52797 -0.52126 -0.45317 -0.43739 -0.41484 -0.40490 -0.39812 -0.39059 -0.37025 -0.34681 -0.33969 -0.33570 -0.32831 -0.32222 -0.31198 -0.30671 -0.01038 0.02595 0.02978 0.04270 0.05253 0.08563 0.10078 0.10849 0.11355 0.12467 0.12532 0.14006 0.14757 0.15018 0.16074 0.16399 0.17329 0.18234 0.18801 0.20217 0.20372 0.21224 0.21771 0.23322 0.24375 0.24671 0.25208 0.25894 0.26287 0.26696 0.27344 0.28002 0.28865 0.30077 0.31984 0.34118 0.35017 0.38268 0.40009 0.42546 0.43500 0.46278 0.48146 0.49729 0.52049 0.53289 0.53673 0.55304 0.56330 0.56616 0.58254 0.59508 0.62257 0.62497 0.63899 0.65180 0.89759 0.91869 0.95394 0.95931 0.98104 0.98845 0.99705 0.99844 1.01782 1.02136 1.02553 1.03915 1.04727 1.05879 1.06318 1.07732 1.08024 1.09296 1.09756 1.10822 1.12470 1.20259 1.20705 1.24685 1.26224 1.26551 1.28390 1.29190 1.30583 1.31471 1.35305 1.36690 1.37883 1.39164 1.40143 1.41904 1.44357 1.45749 1.47224 1.49858 1.52232 1.56559 1.57936 1.58978 1.59605 1.63519 1.65425 1.66365 1.68372 1.68935 1.71519 1.72699 1.76635 1.78673 1.82160 1.85769 1.99686 2.02119 2.02927 2.03304 2.04504 2.15398 2.21805 2.26348 2.28377 2.29385 2.31885 2.35203 2.37387 2.44241 2.49445 2.50477 2.55622 2.56726 2.57848 2.63379 2.67026 2.68553 2.69793 2.70743 2.75692 2.77569 2.80382 2.84156 3.06011 3.06225 3.09063 3.09492 3.10691 3.11827 3.12226 3.13277 3.14436 3.16185 3.17104 3.18956 3.19849 3.23841 3.29253 3.29798 3.30604 3.31880 3.32697 3.35847 3.37396 3.63866 3.66473 3.70185 3.71559 3.72391 3.73637 3.78376 3.88883 3.89434 3.89622 3.90936 3.93240 3.93449 3.94432 4.97194 4.98536 5.00156 5.00699 5.01975 5.02682 5.05986 5.35399 5.37258 5.38963 5.39792 5.41388 5.44121 5.50360 5.64154 5.66346 5.67209 5.67855 5.70108 5.71362 5.71958 49.85757 49.87670 49.89992 49.90560 49.91795 49.93367 49.97363 1-A. 4.3146 0.1608 0.9036 4.4112 -46.8789 -43.1981 -46.2479 -3.3902 1.5677 7.8395 -1.4372 2.2435 -0.8063 -3.3902 1.5677 7.8395 33.0899 -11.4557 6.4851 22.3819 6.8345 26.0685 14.1888 8.0963 -20.1523 -5.6985 -879.2557 -504.3705 -415.1708 -94.6030 29.6303 18.8109 18.3454 6.7146 56.9340 -188.3533 -197.9898 -127.5312 26.0672 -2.5272 9.8223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4953,1.2035,.6354;-.7008,1.0965,1.1843;-1.7047,.2988,.3469;1.2065,-.1499,-1.5031;-.9359,2.1206,-1.8874;-.6425,3.0314,-1.9705;-1.338,-1.4655,-.4592;-.6682,-1.0816,-1.1099;-1.1675,1.9779,-.9428;-1.9606,-1.9835,-.9776;.3929,-.3005,-2.024;.0201,.5924,-2.173;2.4706,.2113,-.2335;3.2009,-.3966,-.0876;2.0138,.2984,.6257;-.1166,-2.1548,1.8634;-.5938,-2.0531,1.0069;-.7248,-2.5948,2.4638;.8831,.3219,2.068;1.1584,.6193,2.9402;.5511,-.6048,2.1631; 0.000000 0.971537 0.000000 0.972390 1.531458 0.000000 3.701980 3.523278 3.478301 0.000000 2.742084 3.246468 2.983644 3.145240 0.000000 3.295385 3.701326 3.737071 3.709179 0.960552 0.000000 2.888964 3.109784 1.974021 3.048743 3.880882 4.794768 0.000000 2.991953 3.163619 2.258755 2.129982 3.306033 4.202132 1.009717 0.000000 1.788286 2.349270 2.184283 3.236860 0.983056 1.562622 3.481303 3.104416 0.000000 3.602160 3.968357 2.651204 3.697155 4.326842 5.279508 0.961707 1.581639 4.040175 0.000000 3.591601 3.666167 3.221753 0.977733 2.765127 3.489523 2.607960 1.603504 2.965606 3.076726 0.000000 3.249174 3.470621 3.067687 1.551535 1.825050 2.535554 3.002697 2.099007 2.200772 3.462286 0.979001 0.000000 4.179432 3.584904 4.216298 1.827616 4.240827 4.545441 4.167452 3.505868 4.106022 5.000662 2.790064 3.148257 0.000000 5.013703 4.366963 4.973620 2.458106 5.166103 5.483439 4.677839 4.060042 5.045044 5.472851 3.412319 3.929958 0.961366 0.000000 3.623966 2.884128 3.728920 2.320495 4.282192 4.611471 3.939897 3.479889 3.924508 4.855324 3.163394 3.448798 0.977022 1.549505 0.000000 3.832259 3.372417 3.292652 4.135624 5.746165 6.470823 2.713163 3.208821 5.104664 3.391340 4.336968 4.884445 4.085220 4.231246 3.476843 0.000000 3.399342 3.156380 2.683417 3.628093 5.090503 5.892277 1.745958 2.330260 4.514271 2.410660 3.637420 4.181706 4.007057 4.282715 3.531894 0.985751 0.000000 4.285236 3.906848 3.716750 5.044156 6.419689 7.164061 3.192976 3.881286 5.719262 3.707325 5.162618 5.675605 5.035892 5.172300 4.387356 0.961234 1.559877 0.000000 2.913063 1.972206 3.107913 3.616629 4.710551 5.096855 3.809782 3.804619 4.001483 4.762102 4.167957 4.336339 2.798129 3.245783 1.832833 2.678637 2.991264 3.353964 0.000000 3.563020 2.601443 3.876203 4.509639 5.472290 5.759876 4.704641 4.757345 4.725789 5.643770 5.106354 5.238419 3.458457 3.790943 2.488267 3.237317 3.734861 3.755459 0.961735 0.000000 3.129085 2.328039 3.033717 3.752009 5.103493 5.633220 3.344484 3.525104 4.389791 4.251316 4.201080 4.529550 3.177184 3.482895 2.306275 1.714033 2.178303 2.382908 0.988990 1.571964 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:-.5364,-1.0409,1.64;.1161,-.3251,1.716;-.2731,-1.5136,.832;-.8761,1.145,-1.3283;-2.9409,-.1928,.6312;-3.4823,.3668,1.1937;.205,-1.6943,-1.0747;-.3964,-.9302,-1.3466;-2.1629,-.4699,1.1644;-.022,-2.4386,-1.6398;-1.3591,.3316,-1.5754;-2.0753,.2525,-.9126;.1605,2.4414,-.5634;.7785,2.9482,-1.0977;.6914,2.0216,.1411;2.6757,-.7751,-.4331;1.8488,-1.1863,-.7777;3.283,-1.497,-.2488;1.5816,.9328,1.3165;2.1459,1.274,2.0165;2.134,.3314,.7586; 1.3392699 0.9386203 0.8581205 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= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.69750964e+00 6.32817044e-02 3.55487412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001459149 0.002781178 -0.001569217 0.003211938 -0.000748098 0.002860236 -0.000826516 -0.004598884 -0.000488270 0.001726547 0.000957637 0.000018970 -0.000635591 -0.002281083 -0.002635330 0.001593827 0.003584462 -0.000195430 -0.000638257 0.002292377 0.002110443 -0.000249861 -0.000708501 -0.001173630 -0.000976989 0.000853455 0.002583149 -0.002034519 -0.002180872 -0.001520090 -0.000055447 -0.000950197 -0.001256579 0.000074138 0.001394231 -0.001101534 -0.001403255 0.001629847 -0.003933260 0.003484035 -0.002533376 0.000935238 -0.000917400 0.000383913 0.003353940 0.002632922 0.000631826 -0.000294005 -0.001440821 -0.000611805 -0.000889134 -0.002314741 -0.002150224 0.002474876 -0.001324523 0.002428193 -0.003956815 0.001149495 0.001051843 0.003101952 0.000404167 -0.001225920 0.001574491 0.004598884 0.001954370 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322651169812 -535.322652291498 -0.000001121687 -535.322652285137 0.000000006361 -535.322652309779 -0.000000024641 -535.322652310267 -0.000000000488 -535.322652310288 -0.000000000021 -535.322652310306 -0.000000000018 -535.322652310 7 5.336129329638e+02 -2.044675995461e+03 5.866764945108e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT5552.700S Mon Apr 24 12:23:43 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 -0.605888 0.328936 0.305339 0.387003 -0.653505 0.258829 -0.794566 0.439812 0.386263 0.302615 -0.722052 0.387079 -0.639992 0.258779 0.381876 -0.651116 0.393888 0.265800 -0.744539 0.301305 0.414135 -0.00000 -19.15006 -19.14060 -19.13420 -19.12793 -19.11309 -19.11276 -19.10385 -1.04398 -1.02956 -1.02147 -1.01565 -1.00759 -0.99759 -0.98638 -0.57091 -0.55429 -0.54468 -0.54229 -0.53391 -0.52023 -0.51350 -0.44752 -0.43271 -0.41025 -0.40161 -0.39024 -0.38423 -0.36092 -0.34504 -0.33730 -0.33229 -0.32401 -0.31537 -0.30524 -0.30244 -0.00678 0.02625 0.03365 0.04537 0.05391 0.08974 0.10490 0.10757 0.11653 0.12284 0.13013 0.13604 0.14848 0.15257 0.16230 0.17236 0.17703 0.17732 0.19003 0.20564 0.21047 0.21443 0.22270 0.23504 0.24626 0.24997 0.25491 0.26118 0.26284 0.27231 0.27882 0.28412 0.28995 0.29590 0.32076 0.34055 0.35301 0.36386 0.36793 0.42475 0.43451 0.47211 0.48875 0.50495 0.51466 0.53369 0.54018 0.55431 0.56769 0.57085 0.57898 0.59858 0.61582 0.62254 0.63284 0.64616 0.90836 0.92467 0.95330 0.96815 0.98505 0.99688 1.00705 1.01448 1.02025 1.03202 1.03553 1.04287 1.04694 1.05656 1.06241 1.08226 1.08474 1.08570 1.09472 1.10671 1.12926 1.21271 1.22955 1.24493 1.26133 1.27054 1.27969 1.29782 1.31810 1.32397 1.34018 1.36068 1.37384 1.38968 1.40221 1.42240 1.44780 1.45707 1.47185 1.49538 1.52469 1.53675 1.56048 1.58527 1.60117 1.61760 1.64222 1.66250 1.68191 1.70128 1.71634 1.74183 1.77725 1.78456 1.83341 1.85460 2.00315 2.01469 2.02610 2.03149 2.04064 2.18004 2.23295 2.25300 2.29117 2.29882 2.30762 2.33738 2.35104 2.41879 2.46690 2.47191 2.49121 2.50587 2.52112 2.61016 2.66263 2.67494 2.69044 2.70631 2.73708 2.75641 2.78950 2.83172 3.06359 3.06762 3.09445 3.09700 3.11920 3.12490 3.12719 3.13579 3.14950 3.15866 3.16300 3.17960 3.19373 3.24241 3.28947 3.29330 3.30508 3.32150 3.32402 3.35355 3.37531 3.66183 3.67248 3.69589 3.71265 3.71990 3.74443 3.77479 3.88298 3.89197 3.89601 3.91856 3.92840 3.93581 3.94210 4.95814 4.98719 4.98935 5.00476 5.01709 5.02307 5.06401 5.35518 5.37274 5.38675 5.39584 5.41699 5.44148 5.49306 5.62924 5.65193 5.66063 5.66703 5.68431 5.69694 5.72086 49.85330 49.86958 49.89216 49.90093 49.90816 49.93826 49.96731 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 -0.610638 0.336573 0.310525 0.376306 -0.663014 0.270332 -0.771413 0.422954 0.371829 0.298199 -0.684201 0.366206 -0.644090 0.264223 0.375415 -0.655321 0.387745 0.274411 -0.724477 0.300983 0.397453 -0.00000 1.60260730e+00 3.06404008e-02 3.90207845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0734 0.0779 0.9918 4.1932 -40.8201 -39.8898 -47.4746 -2.2429 0.1961 7.2692 1.9080 2.8384 -4.7464 -2.2429 0.1961 7.2692 23.1910 -11.1662 7.6799 25.1411 6.3944 31.0415 10.9730 10.3581 -21.3838 -4.6059 -776.5021 -464.4903 -426.9883 -97.0063 -8.8399 22.7270 14.2289 3.9062 46.3347 -190.6954 -190.7248 -124.0416 30.1544 -2.0348 15.9179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3226523 1.9E-9 1.152E-5 -1.2612498,1.6624602,-0.4012104,5.4015484,2.6655886,-1.7115544 C01 [X(H14O7)] 0.2598863 -0.6399006 1.4981781 -0.000030796 0.000012830 0.000021968 0.000024425 0.000000962 -0.000001268 0.000001065 -0.000018499 -0.000004704 -0.000005701 0.000002792 -0.000003868 0.000002406 -0.000012803 -0.000014500 0.000001708 0.000008950 0.000007445 0.000002151 0.000007148 0.000002997 -0.000001519 -0.000014862 0.000012029 0.000013440 0.000004240 -0.000006070 -0.000005701 -0.000004068 0.000003917 -0.000000146 -0.000006139 -0.000001579 0.000004782 0.000017626 -0.000012982 -0.000012274 0.000018519 0.000002036 0.000004073 -0.000014048 -0.000000491 0.000020931 -0.000004819 -0.000002541 -0.000003855 0.000012536 0.000016965 -0.000002268 0.000014490 -0.000020999 0.000005028 -0.000010702 0.000002561 -0.000005490 0.000011495 0.000008258 0.000000164 0.000005635 0.000001487 -0.000012424 -0.000031281 -0.000010663 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4953,1.2035,.6354;-.7008,1.0965,1.1843;-1.7047,.2988,.3469;1.2065,-.1499,-1.5031;-.9359,2.1206,-1.8874;-.6425,3.0314,-1.9705;-1.338,-1.4655,-.4592;-.6682,-1.0816,-1.1099;-1.1675,1.9779,-.9428;-1.9606,-1.9835,-.9776;.3929,-.3005,-2.024;.0201,.5924,-2.173;2.4706,.2113,-.2335;3.2009,-.3966,-.0876;2.0138,.2984,.6257;-.1166,-2.1548,1.8634;-.5938,-2.0531,1.0069;-.7248,-2.5948,2.4638;.8831,.3219,2.068;1.1584,.6193,2.9402;.5511,-.6048,2.1631; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF51 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:-1.4953,1.2035,.6354;-.7008,1.0965,1.1843;-1.7047,.2988,.3469;1.2065,-.1499,-1.5031;-.9359,2.1206,-1.8874;-.6425,3.0314,-1.9705;-1.338,-1.4655,-.4592;-.6682,-1.0816,-1.1099;-1.1675,1.9779,-.9428;-1.9606,-1.9835,-.9776;.3929,-.3005,-2.024;.0201,.5924,-2.173;2.4706,.2113,-.2335;3.2009,-.3966,-.0876;2.0138,.2984,.6257;-.1166,-2.1548,1.8634;-.5938,-2.0531,1.0069;-.7248,-2.5948,2.4638;.8831,.3219,2.068;1.1584,.6193,2.9402;.5511,-.6048,2.1631; Optimization 7H2O-solo/ CONF51 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/CONF51/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 4 4 5 5 5 7 7 7 8 11 13 13 15 16 16 16 19 19 2 3 9 11 13 6 9 12 8 10 17 11 12 14 15 19 17 18 21 20 21 0.9715 0.9724 1.7883 0.9777 1.8276 0.9606 0.9831 1.825 1.0097 0.9617 1.746 1.6035 0.979 0.9614 0.977 1.8328 0.9858 0.9612 1.714 0.9617 0.989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 4 4 8 5 4 4 14 17 17 18 15 15 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 9 9 9 12 12 10 17 17 8 12 12 11 14 15 15 18 21 21 20 21 21 103.9638 113.35 100.3961 107.018 128.3532 98.7554 106.6719 112.7277 123.1838 108.7834 104.9185 106.2042 159.9407 120.3938 107.7702 106.1387 106.4783 104.3127 123.4508 122.7522 105.7085 107.3739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 11 7 1 13 7 16 11 7 1 13 7 16 4 8 9 15 17 21 4 8 9 15 17 21 13 11 5 19 16 19 13 11 5 19 16 19 1 1 4 5 2 1 1 1 4 5 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.7112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6448 166.0387 172.8121 166.4012 168.8638 177.3735 178.6775 169.4675 171.6353 182.9981 191.9727 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 2 2 3 3 10 10 17 17 8 8 10 10 8 8 12 12 6 9 4 8 4 4 14 14 17 17 18 18 1 1 1 1 7 7 7 7 7 7 7 7 11 11 11 11 5 5 11 11 13 13 13 13 16 16 16 16 5 5 5 5 11 11 11 11 16 16 16 16 13 13 13 13 12 12 12 12 19 19 19 19 19 19 19 19 6 12 6 12 4 12 4 12 18 21 18 21 14 15 14 15 11 11 5 5 20 21 20 21 15 20 15 20 -70.324 62.8021 -177.6473 -44.5211 -154.0875 94.8846 -13.1608 -124.1887 -174.8479 55.8996 -41.9524 -171.2049 89.283 -30.5697 -160.7719 79.3754 131.6786 11.7134 -86.8377 28.2773 -170.3268 65.6453 61.9027 -62.1252 -65.3037 160.1665 175.9202 41.3905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00057 0.00080 0.00133 0.00194 0.00290 0.00392 0.00515 0.00630 0.00667 0.00821 0.00967 0.01031 0.01247 0.01361 0.01449 0.01527 0.01648 0.01733 0.01827 0.01885 0.01972 0.02018 0.02179 0.02224 0.02273 0.02478 0.02601 0.02753 0.02983 0.03058 0.04025 0.05727 0.06654 0.06835 0.06959 0.07464 0.07794 0.08481 0.10175 0.17043 0.38486 0.43770 0.44493 0.46369 0.47060 0.47672 0.48127 0.48645 0.49357 0.54081 0.54140 0.54212 0.54263 0.54475 0.70213 1.26972 Angle between quadratic step and forces= 77.20 degrees. 1 2 3 0.00226419 0.00000518 0.00000000 0.00000479 0.00000075 0.00000075 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 A33 A34 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 1.83594 1.83755 3.37937 1.84765 3.45369 1.81518 1.85771 3.44884 1.90809 1.81736 3.29938 3.03018 1.85004 1.81672 1.84630 3.46355 1.86280 1.81647 3.23905 1.81742 1.86892 1.81451 1.97833 1.75224 1.86782 2.24019 1.72361 1.86178 1.96747 2.14996 1.89863 1.83117 1.85361 2.79149 2.10127 1.88095 1.85247 1.85840 1.82060 2.15462 2.14243 1.84496 1.87403 2.92711 3.01322 2.89792 3.01614 2.90425 2.94723 3.09575 3.11851 2.95777 2.99560 3.19392 3.35056 -1.22739 1.09610 -3.10053 -0.77704 -2.68933 1.65605 -0.22970 -2.16750 -3.05167 0.97563 -0.73221 -2.98809 1.55828 -0.53354 -2.80600 1.38536 2.29823 0.20444 -1.51560 0.49353 -2.97276 1.14573 1.08041 -1.08429 -1.13976 2.79543 3.07039 0.72240 0.00002 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00076 -0.00000 0.00052 0.00002 -0.00001 -0.00010 -0.00007 0.00001 -0.00071 0.00053 0.00002 0.00004 -0.00004 0.00105 0.00006 -0.00003 -0.00063 0.00000 0.00004 -0.00014 -0.00083 0.00003 -0.00015 0.00035 -0.00003 0.00011 -0.00088 -0.00002 -0.00029 -0.00013 0.00047 -0.00060 -0.00197 0.00026 -0.00016 0.00040 0.00023 0.00270 0.00071 -0.00111 0.00007 0.00071 -0.00017 0.00049 -0.00053 0.00029 0.00023 -0.00031 -0.00036 0.00043 -0.00084 0.00085 0.00113 -0.00016 0.00024 0.00006 0.00046 -0.00024 -0.00015 -0.00102 -0.00092 0.00680 0.00283 0.00551 0.00154 -0.00218 -0.00082 -0.00162 -0.00027 -0.00167 -0.00166 0.00140 0.00122 0.00093 0.00138 0.00360 0.00405 -0.00317 -0.00294 -0.00598 -0.00576 0.00006 0.00003 0.00076 -0.00000 0.00052 0.00002 -0.00001 -0.00010 -0.00007 0.00001 -0.00071 0.00053 0.00002 0.00004 -0.00004 0.00105 0.00006 -0.00003 -0.00063 0.00000 0.00004 -0.00014 -0.00083 0.00003 -0.00015 0.00035 -0.00003 0.00011 -0.00088 -0.00002 -0.00029 -0.00013 0.00046 -0.00060 -0.00197 0.00026 -0.00016 0.00040 0.00023 0.00269 0.00071 -0.00111 0.00007 0.00071 -0.00017 0.00049 -0.00053 0.00029 0.00023 -0.00031 -0.00036 0.00043 -0.00084 0.00085 0.00113 -0.00016 0.00024 0.00006 0.00046 -0.00024 -0.00015 -0.00102 -0.00092 0.00680 0.00283 0.00551 0.00154 -0.00218 -0.00082 -0.00162 -0.00027 -0.00167 -0.00166 0.00140 0.00122 0.00093 0.00138 0.00360 0.00405 -0.00316 -0.00294 -0.00598 -0.00576 1.83600 1.83758 3.38013 1.84765 3.45421 1.81520 1.85770 3.44875 1.90802 1.81737 3.29867 3.03071 1.85006 1.81676 1.84626 3.46460 1.86286 1.81644 3.23842 1.81742 1.86896 1.81437 1.97750 1.75227 1.86767 2.24054 1.72358 1.86189 1.96659 2.14994 1.89834 1.83105 1.85408 2.79089 2.09930 1.88120 1.85231 1.85879 1.82083 2.15732 2.14314 1.84385 1.87410 2.92782 3.01305 2.89841 3.01561 2.90454 2.94746 3.09544 3.11815 2.95820 2.99476 3.19477 3.35169 -1.22755 1.09634 -3.10047 -0.77658 -2.68958 1.65590 -0.23071 -2.16842 -3.04487 0.97846 -0.72670 -2.98654 1.55611 -0.53436 -2.80762 1.38510 2.29655 0.20278 -1.51421 0.49475 -2.97183 1.14711 1.08401 -1.08024 -1.14293 2.79249 3.06440 0.71664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.011121 0.002265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403208e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.0816601200 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) -0.0177444441 0.000000 0.971537 0.000000 0.972390 1.531458 0.000000 3.701980 3.523278 3.478301 0.000000 2.742084 3.246468 2.983644 3.145240 0.000000 3.295385 3.701326 3.737071 3.709179 0.960552 0.000000 2.888964 3.109784 1.974021 3.048743 3.880882 4.794768 0.000000 2.991953 3.163619 2.258755 2.129982 3.306033 4.202132 1.009717 0.000000 1.788286 2.349270 2.184283 3.236860 0.983056 1.562622 3.481303 3.104416 0.000000 3.602160 3.968357 2.651204 3.697155 4.326842 5.279508 0.961707 1.581639 4.040175 0.000000 3.591601 3.666167 3.221753 0.977733 2.765127 3.489523 2.607960 1.603504 2.965606 3.076726 0.000000 3.249174 3.470621 3.067687 1.551535 1.825050 2.535554 3.002697 2.099007 2.200772 3.462286 0.979001 0.000000 4.179432 3.584904 4.216298 1.827616 4.240827 4.545441 4.167452 3.505868 4.106022 5.000662 2.790064 3.148257 0.000000 5.013703 4.366963 4.973620 2.458106 5.166103 5.483439 4.677839 4.060042 5.045044 5.472851 3.412319 3.929958 0.961366 0.000000 3.623966 2.884128 3.728920 2.320495 4.282192 4.611471 3.939897 3.479889 3.924508 4.855324 3.163394 3.448798 0.977022 1.549505 0.000000 3.832259 3.372417 3.292652 4.135624 5.746165 6.470823 2.713163 3.208821 5.104664 3.391340 4.336968 4.884445 4.085220 4.231246 3.476843 0.000000 3.399342 3.156380 2.683417 3.628093 5.090503 5.892277 1.745958 2.330260 4.514271 2.410660 3.637420 4.181706 4.007057 4.282715 3.531894 0.985751 0.000000 4.285236 3.906848 3.716750 5.044156 6.419689 7.164061 3.192976 3.881286 5.719262 3.707325 5.162618 5.675605 5.035892 5.172300 4.387356 0.961234 1.559877 0.000000 2.913063 1.972206 3.107913 3.616629 4.710551 5.096855 3.809782 3.804619 4.001483 4.762102 4.167957 4.336339 2.798129 3.245783 1.832833 2.678637 2.991264 3.353964 0.000000 3.563020 2.601443 3.876203 4.509639 5.472290 5.759876 4.704641 4.757345 4.725789 5.643770 5.106354 5.238419 3.458457 3.790943 2.488267 3.237317 3.734861 3.755459 0.961735 0.000000 3.129085 2.328039 3.033717 3.752009 5.103493 5.633220 3.344484 3.525104 4.389791 4.251316 4.201080 4.529550 3.177184 3.482895 2.306275 1.714033 2.178303 2.382908 0.988990 1.571964 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:-.5364,-1.0409,1.64;.1161,-.3251,1.716;-.2731,-1.5136,.832;-.8761,1.145,-1.3283;-2.9409,-.1928,.6312;-3.4823,.3668,1.1937;.205,-1.6943,-1.0747;-.3964,-.9302,-1.3466;-2.1629,-.4699,1.1644;-.022,-2.4386,-1.6398;-1.3591,.3316,-1.5754;-2.0753,.2525,-.9126;.1605,2.4414,-.5634;.7785,2.9482,-1.0977;.6914,2.0216,.1411;2.6757,-.7751,-.4331;1.8488,-1.1863,-.7777;3.283,-1.497,-.2488;1.5816,.9328,1.3165;2.1459,1.274,2.0165;2.134,.3314,.7586; 1.3392699 0.9386203 0.8581205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.08D-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 -535.322652310296 -535.322652310 1 5.336129374327e+02 -2.044675996250e+03 5.866764908315e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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=413068007. 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= 3.07D+01 1.16D+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= 1.43D+00 1.99D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.20D-02 1.38D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.30D-05 7.34D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.34D-08 1.90D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.27D-11 5.89D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.13D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.430 -1.116 61.146 0.260 1.171 58.646 73.695 -1.169 71.904 0.709 2.089 69.595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1659.300S Mon Apr 24 12:27:13 2023 -19.15006 -19.14060 -19.13420 -19.12793 -19.11309 -19.11276 -19.10385 -1.04398 -1.02956 -1.02147 -1.01565 -1.00759 -0.99759 -0.98638 -0.57091 -0.55429 -0.54468 -0.54229 -0.53391 -0.52023 -0.51350 -0.44752 -0.43271 -0.41025 -0.40161 -0.39024 -0.38423 -0.36092 -0.34504 -0.33730 -0.33229 -0.32401 -0.31537 -0.30524 -0.30244 -0.00678 0.02625 0.03365 0.04537 0.05391 0.08974 0.10490 0.10757 0.11653 0.12284 0.13013 0.13604 0.14848 0.15257 0.16230 0.17236 0.17703 0.17732 0.19003 0.20564 0.21047 0.21443 0.22270 0.23504 0.24626 0.24997 0.25491 0.26118 0.26284 0.27231 0.27882 0.28412 0.28995 0.29590 0.32076 0.34055 0.35301 0.36386 0.36793 0.42475 0.43451 0.47211 0.48875 0.50495 0.51466 0.53369 0.54018 0.55431 0.56769 0.57085 0.57898 0.59858 0.61582 0.62254 0.63284 0.64616 0.90836 0.92467 0.95330 0.96815 0.98505 0.99688 1.00705 1.01448 1.02025 1.03202 1.03553 1.04287 1.04694 1.05656 1.06241 1.08226 1.08474 1.08570 1.09472 1.10671 1.12926 1.21271 1.22955 1.24493 1.26133 1.27054 1.27969 1.29782 1.31810 1.32397 1.34018 1.36068 1.37384 1.38968 1.40221 1.42240 1.44780 1.45707 1.47185 1.49538 1.52469 1.53675 1.56048 1.58527 1.60117 1.61760 1.64222 1.66250 1.68191 1.70128 1.71634 1.74183 1.77725 1.78456 1.83341 1.85460 2.00315 2.01469 2.02610 2.03149 2.04064 2.18004 2.23295 2.25300 2.29117 2.29882 2.30762 2.33738 2.35104 2.41879 2.46690 2.47191 2.49121 2.50587 2.52112 2.61016 2.66263 2.67494 2.69044 2.70631 2.73708 2.75641 2.78950 2.83172 3.06359 3.06762 3.09445 3.09700 3.11920 3.12490 3.12719 3.13579 3.14950 3.15866 3.16300 3.17960 3.19373 3.24241 3.28947 3.29330 3.30508 3.32150 3.32402 3.35355 3.37531 3.66183 3.67248 3.69589 3.71265 3.71990 3.74443 3.77479 3.88298 3.89197 3.89601 3.91856 3.92840 3.93581 3.94210 4.95814 4.98719 4.98935 5.00476 5.01709 5.02307 5.06400 5.35518 5.37274 5.38675 5.39584 5.41699 5.44148 5.49306 5.62924 5.65193 5.66063 5.66703 5.68431 5.69694 5.72086 49.85330 49.86958 49.89216 49.90093 49.90816 49.93826 49.96731 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 -0.610638 0.336573 0.310525 0.376306 -0.663014 0.270332 -0.771413 0.422954 0.371829 0.298199 -0.684201 0.366206 -0.644090 0.264223 0.375415 -0.655321 0.387745 0.274411 -0.724477 0.300983 0.397453 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 0.036461 -0.020853 -0.050260 0.058311 -0.004452 0.006835 -0.026040 0.00000 1.60260749e+00 3.06403518e-02 3.90208101e-01 6.54303703e+01 -1.11578821e+00 6.11463747e+01 2.60189393e-01 1.17139295e+00 5.86463159e+01 -4.0061 -3.1133 -0.0010 -0.0007 -0.0006 3.1289 39.4845 45.3958 54.6814 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 39.4787 45.3923 54.6809 66.1961 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0.539915e+00 -0.267674 -0.616343 21 0.447260e+00 -0.349440 -0.804616 22 0.405534e+00 -0.391973 -0.902551 23 0.385073e+00 -0.414457 -0.954321 24 0.324789e+00 -0.488398 -1.124578 25 0.277805e+00 -0.556260 -1.280836 26 0.260441e+00 -0.584291 -1.345379 27 0.257729e+00 -0.588837 -1.355847 0.206074e+07 6.314023 14.538574 1 0.576488e+01 0.760791 1.751785 2 0.508343e+01 0.706157 1.625986 3 0.431167e+01 0.634645 1.461325 4 0.365704e+01 0.563130 1.296654 5 0.303473e+01 0.482120 1.110123 6 0.255606e+01 0.407571 0.938467 7 0.189829e+01 0.278362 0.640952 8 0.173130e+01 0.238372 0.548871 9 0.164894e+01 0.217205 0.500132 10 0.157752e+01 0.197975 0.455855 11 0.154724e+01 0.189556 0.436470 12 0.149874e+01 0.175725 0.404622 13 0.148602e+01 0.172024 0.396100 14 0.145184e+01 0.161920 0.372835 15 0.142351e+01 0.153362 0.353129 16 0.140205e+01 0.146763 0.337934 17 0.134697e+01 0.129358 0.297858 18 0.131420e+01 0.118662 0.273230 19 0.124507e+01 0.095195 0.219195 20 0.123587e+01 0.091974 0.211777 21 0.117085e+01 0.068502 0.157731 22 0.114378e+01 0.058344 0.134342 23 0.113110e+01 0.053499 0.123187 24 0.109623e+01 0.039901 0.091875 25 0.107199e+01 0.030192 0.069519 26 0.106376e+01 0.026845 0.061813 27 0.106252e+01 0.026335 0.060640 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.835632e+06 5.922015 13.635943 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0734 0.0779 0.9918 4.1932 -40.8201 -39.8898 -47.4746 -2.2429 0.1961 7.2692 1.9080 2.8384 -4.7464 -2.2429 0.1961 7.2692 23.1910 -11.1662 7.6799 25.1411 6.3944 31.0415 10.9730 10.3581 -21.3838 -4.6059 -776.5020 -464.4902 -426.9883 -97.0063 -8.8399 22.7270 14.2289 3.9062 46.3347 -190.6954 -190.7248 -124.0416 30.1544 -2.0348 15.9179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3226523 1.521E-9 1.153E-5 0.1759019 0.1928757 -535.1297766 -535.1288324 -535.1901914 -1.2612493,1.6624607,-0.4012114,5.4015496,2.665588,-1.7115551 C01 [X(H14O7)] 0.2598862 -0.6399005 1.4981784 -0.6649168 -0.0299508 0.0107449 -0.0304155 -0.6819801 0.0398426 0.0297107 0.0486451 -0.8827983 0.4540796 -0.073316 0.1295042 -0.0314018 0.2841759 -0.0038015 0.1208258 -0.0408029 0.3868667 0.2972042 0.0350603 -0.0236667 -0.0016241 0.4745189 0.1008903 -0.0361769 0.1292762 0.3369795 0.5855279 0.0157841 0.2071617 -0.0106921 0.2317325 0.0178472 0.2229182 0.0345572 0.4807672 -0.6959657 0.1447724 0.029094 0.1405536 -0.677487 0.1673554 0.0375858 0.2284699 -0.8181972 0.3190715 -0.0386481 0.0169056 -0.0410007 0.1831013 -0.0215649 0.0094652 -0.0824483 0.2950595 -0.8240081 -0.0992481 0.1181222 -0.0844652 -0.8561412 0.188375 0.1693005 0.2201862 -0.8362131 0.6746027 0.3146814 -0.3815462 0.2927784 0.5206178 -0.2631515 -0.3600283 -0.2699453 0.5036167 0.3179638 0.0171291 -0.095017 0.0149199 0.362629 -0.2477387 -0.0709299 -0.2713959 0.7144401 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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:-1.4953,1.2035,.6354;-.7008,1.0965,1.1843;-1.7047,.2988,.3469;1.2065,-.1499,-1.5031;-.9359,2.1206,-1.8874;-.6425,3.0314,-1.9705;-1.338,-1.4655,-.4592;-.6682,-1.0816,-1.1099;-1.1675,1.9779,-.9428;-1.9606,-1.9835,-.9776;.3929,-.3005,-2.024;.0201,.5924,-2.173;2.4706,.2113,-.2335;3.2009,-.3966,-.0876;2.0138,.2984,.6257;-.1166,-2.1548,1.8634;-.5938,-2.0531,1.0069;-.7248,-2.5948,2.4638;.8831,.3219,2.068;1.1584,.6193,2.9402;.5511,-.6048,2.1631; 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=readoutput=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:-1.4953,1.2035,.6354;-.7008,1.0965,1.1843;-1.7047,.2988,.3469;1.2065,-.1499,-1.5031;-.9359,2.1206,-1.8874;-.6425,3.0314,-1.9705;-1.338,-1.4655,-.4592;-.6682,-1.0816,-1.1099;-1.1675,1.9779,-.9428;-1.9606,-1.9835,-.9776;.3929,-.3005,-2.024;.0201,.5924,-2.173;2.4706,.2113,-.2335;3.2009,-.3966,-.0876;2.0138,.2984,.6257;-.1166,-2.1548,1.8634;-.5938,-2.0531,1.0069;-.7248,-2.5948,2.4638;.8831,.3219,2.068;1.1584,.6193,2.9402;.5511,-.6048,2.1631; 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/ CONF51 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 35 389.0816601200 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) -0.0177444441 0.000000 0.971537 0.000000 0.972390 1.531458 0.000000 3.701980 3.523278 3.478301 0.000000 2.742084 3.246468 2.983644 3.145240 0.000000 3.295385 3.701326 3.737071 3.709179 0.960552 0.000000 2.888964 3.109784 1.974021 3.048743 3.880882 4.794768 0.000000 2.991953 3.163619 2.258755 2.129982 3.306033 4.202132 1.009717 0.000000 1.788286 2.349270 2.184283 3.236860 0.983056 1.562622 3.481303 3.104416 0.000000 3.602160 3.968357 2.651204 3.697155 4.326842 5.279508 0.961707 1.581639 4.040175 0.000000 3.591601 3.666167 3.221753 0.977733 2.765127 3.489523 2.607960 1.603504 2.965606 3.076726 0.000000 3.249174 3.470621 3.067687 1.551535 1.825050 2.535554 3.002697 2.099007 2.200772 3.462286 0.979001 0.000000 4.179432 3.584904 4.216298 1.827616 4.240827 4.545441 4.167452 3.505868 4.106022 5.000662 2.790064 3.148257 0.000000 5.013703 4.366963 4.973620 2.458106 5.166103 5.483439 4.677839 4.060042 5.045044 5.472851 3.412319 3.929958 0.961366 0.000000 3.623966 2.884128 3.728920 2.320495 4.282192 4.611471 3.939897 3.479889 3.924508 4.855324 3.163394 3.448798 0.977022 1.549505 0.000000 3.832259 3.372417 3.292652 4.135624 5.746165 6.470823 2.713163 3.208821 5.104664 3.391340 4.336968 4.884445 4.085220 4.231246 3.476843 0.000000 3.399342 3.156380 2.683417 3.628093 5.090503 5.892277 1.745958 2.330260 4.514271 2.410660 3.637420 4.181706 4.007057 4.282715 3.531894 0.985751 0.000000 4.285236 3.906848 3.716750 5.044156 6.419689 7.164061 3.192976 3.881286 5.719262 3.707325 5.162618 5.675605 5.035892 5.172300 4.387356 0.961234 1.559877 0.000000 2.913063 1.972206 3.107913 3.616629 4.710551 5.096855 3.809782 3.804619 4.001483 4.762102 4.167957 4.336339 2.798129 3.245783 1.832833 2.678637 2.991264 3.353964 0.000000 3.563020 2.601443 3.876203 4.509639 5.472290 5.759876 4.704641 4.757345 4.725789 5.643770 5.106354 5.238419 3.458457 3.790943 2.488267 3.237317 3.734861 3.755459 0.961735 0.000000 3.129085 2.328039 3.033717 3.752009 5.103493 5.633220 3.344484 3.525104 4.389791 4.251316 4.201080 4.529550 3.177184 3.482895 2.306275 1.714033 2.178303 2.382908 0.988990 1.571964 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:-.5364,-1.0409,1.64;.1161,-.3251,1.716;-.2731,-1.5136,.832;-.8761,1.145,-1.3283;-2.9409,-.1928,.6312;-3.4823,.3668,1.1937;.205,-1.6943,-1.0747;-.3964,-.9302,-1.3466;-2.1629,-.4699,1.1644;-.022,-2.4386,-1.6398;-1.3591,.3316,-1.5754;-2.0753,.2525,-.9126;.1605,2.4414,-.5634;.7785,2.9482,-1.0977;.6914,2.0216,.1411;2.6757,-.7751,-.4331;1.8488,-1.1863,-.7777;3.283,-1.497,-.2488;1.5816,.9328,1.3165;2.1459,1.274,2.0165;2.134,.3314,.7586; 1.3392699 0.9386203 0.8581205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.08D-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 -535.322652310283 -535.322652310 1 5.336129307459e+02 -2.044675994174e+03 5.866764954418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT25.900S Mon Apr 24 12:27:16 2023 -19.15006 -19.14060 -19.13420 -19.12793 -19.11309 -19.11276 -19.10385 -1.04398 -1.02956 -1.02147 -1.01565 -1.00759 -0.99759 -0.98638 -0.57091 -0.55429 -0.54468 -0.54229 -0.53391 -0.52023 -0.51350 -0.44752 -0.43271 -0.41025 -0.40161 -0.39024 -0.38423 -0.36092 -0.34504 -0.33730 -0.33229 -0.32401 -0.31537 -0.30524 -0.30244 -0.00678 0.02625 0.03365 0.04537 0.05391 0.08974 0.10490 0.10757 0.11653 0.12284 0.13013 0.13604 0.14848 0.15257 0.16230 0.17236 0.17703 0.17732 0.19003 0.20564 0.21047 0.21443 0.22270 0.23504 0.24626 0.24997 0.25491 0.26118 0.26284 0.27231 0.27882 0.28412 0.28995 0.29590 0.32076 0.34055 0.35301 0.36386 0.36793 0.42475 0.43451 0.47211 0.48875 0.50495 0.51466 0.53369 0.54018 0.55431 0.56769 0.57085 0.57898 0.59858 0.61582 0.62254 0.63284 0.64616 0.90836 0.92468 0.95330 0.96815 0.98505 0.99688 1.00705 1.01448 1.02025 1.03202 1.03553 1.04287 1.04694 1.05656 1.06241 1.08226 1.08474 1.08570 1.09472 1.10671 1.12926 1.21271 1.22955 1.24493 1.26133 1.27054 1.27969 1.29782 1.31810 1.32397 1.34018 1.36068 1.37384 1.38968 1.40221 1.42240 1.44780 1.45707 1.47185 1.49538 1.52469 1.53675 1.56048 1.58527 1.60117 1.61760 1.64222 1.66250 1.68191 1.70128 1.71634 1.74183 1.77725 1.78456 1.83341 1.85460 2.00315 2.01469 2.02610 2.03149 2.04064 2.18004 2.23295 2.25300 2.29117 2.29882 2.30762 2.33738 2.35104 2.41879 2.46690 2.47191 2.49121 2.50587 2.52112 2.61016 2.66263 2.67494 2.69044 2.70631 2.73708 2.75641 2.78950 2.83172 3.06359 3.06762 3.09445 3.09700 3.11920 3.12490 3.12719 3.13579 3.14950 3.15866 3.16300 3.17960 3.19373 3.24241 3.28947 3.29330 3.30508 3.32150 3.32402 3.35355 3.37531 3.66183 3.67248 3.69589 3.71265 3.71990 3.74443 3.77479 3.88298 3.89197 3.89601 3.91856 3.92840 3.93581 3.94210 4.95814 4.98719 4.98935 5.00476 5.01709 5.02307 5.06401 5.35518 5.37274 5.38675 5.39584 5.41699 5.44148 5.49306 5.62924 5.65193 5.66063 5.66703 5.68431 5.69694 5.72086 49.85330 49.86958 49.89216 49.90093 49.90816 49.93826 49.96731 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 -0.610638 0.336573 0.310525 0.376306 -0.663014 0.270332 -0.771413 0.422954 0.371829 0.298199 -0.684201 0.366206 -0.644090 0.264223 0.375415 -0.655321 0.387745 0.274411 -0.724477 0.300983 0.397453 -0.00000 4.0734 0.0779 0.9918 4.1932 -40.8201 -39.8898 -47.4746 -2.2429 0.1961 7.2692 1.9080 2.8384 -4.7464 -2.2429 0.1961 7.2692 23.1910 -11.1662 7.6799 25.1411 6.3944 31.0415 10.9730 10.3581 -21.3838 -4.6059 -776.5022 -464.4903 -426.9883 -97.0063 -8.8399 22.7270 14.2289 3.9062 46.3347 -190.6954 -190.7249 -124.0416 30.1544 -2.0348 15.9179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF51 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3226523 RMSD=2.502e-09 Dipole=0.2598863,-0.6399006,1.4981779 Quadrupole=-1.26125,1.6624596,-0.4012096,5.4015477,2.6655889,-1.7115538 PG=C01 [X(H14O7)] 0 -1.4953085362 1.2034594643 0.6354456156 0 -0.7008204334 1.0965147825 1.1842953852 0 -1.704673264 0.2987847066 0.3468775345 0 1.2064804437 -0.1499010885 -1.5031078053 0 -0.9358954527 2.1205717353 -1.8874465503 0 -0.6424835667 3.0314385682 -1.9704604003 0 -1.3379967871 -1.4654619925 -0.4591878293 0 -0.6681523562 -1.081555941 -1.1099201976 0 -1.167522371 1.9778706523 -0.9427850068 0 -1.9606345184 -1.9835396206 -0.9776457042 0 0.3928569975 -0.3005249307 -2.0239638803 0 0.0200814825 0.5923764883 -2.1729890227 0 2.4705661914 0.2113180999 -0.2335458588 0 3.2008976915 -0.3965735725 -0.0875740841 0 2.0138049424 0.2983856312 0.6257331804 0 -0.1166274536 -2.1547525181 1.8633947189 0 -0.5938243222 -2.0530576146 1.0068635889 0 -0.7248029443 -2.5948037085 2.4637688158 0 0.8830544804 0.3219128351 2.0679970299 0 1.1583600193 0.6192576927 2.9401935181 0 0.5510518605 -0.604818821 2.1630940833 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:-1.4953,1.2035,.6354;-.7008,1.0965,1.1843;-1.7047,.2988,.3469;1.2065,-.1499,-1.5031;-.9359,2.1206,-1.8874;-.6425,3.0314,-1.9705;-1.338,-1.4655,-.4592;-.6682,-1.0816,-1.1099;-1.1675,1.9779,-.9428;-1.9606,-1.9835,-.9776;.3929,-.3005,-2.024;.0201,.5924,-2.173;2.4706,.2113,-.2335;3.2009,-.3966,-.0876;2.0138,.2984,.6257;-.1166,-2.1548,1.8634;-.5938,-2.0531,1.0069;-.7248,-2.5948,2.4638;.8831,.3219,2.068;1.1584,.6193,2.9402;.5511,-.6048,2.1631; 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/ CONF51 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 35 389.0816601200 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) -0.0177444441 0.000000 0.971537 0.000000 0.972390 1.531458 0.000000 3.701980 3.523278 3.478301 0.000000 2.742084 3.246468 2.983644 3.145240 0.000000 3.295385 3.701326 3.737071 3.709179 0.960552 0.000000 2.888964 3.109784 1.974021 3.048743 3.880882 4.794768 0.000000 2.991953 3.163619 2.258755 2.129982 3.306033 4.202132 1.009717 0.000000 1.788286 2.349270 2.184283 3.236860 0.983056 1.562622 3.481303 3.104416 0.000000 3.602160 3.968357 2.651204 3.697155 4.326842 5.279508 0.961707 1.581639 4.040175 0.000000 3.591601 3.666167 3.221753 0.977733 2.765127 3.489523 2.607960 1.603504 2.965606 3.076726 0.000000 3.249174 3.470621 3.067687 1.551535 1.825050 2.535554 3.002697 2.099007 2.200772 3.462286 0.979001 0.000000 4.179432 3.584904 4.216298 1.827616 4.240827 4.545441 4.167452 3.505868 4.106022 5.000662 2.790064 3.148257 0.000000 5.013703 4.366963 4.973620 2.458106 5.166103 5.483439 4.677839 4.060042 5.045044 5.472851 3.412319 3.929958 0.961366 0.000000 3.623966 2.884128 3.728920 2.320495 4.282192 4.611471 3.939897 3.479889 3.924508 4.855324 3.163394 3.448798 0.977022 1.549505 0.000000 3.832259 3.372417 3.292652 4.135624 5.746165 6.470823 2.713163 3.208821 5.104664 3.391340 4.336968 4.884445 4.085220 4.231246 3.476843 0.000000 3.399342 3.156380 2.683417 3.628093 5.090503 5.892277 1.745958 2.330260 4.514271 2.410660 3.637420 4.181706 4.007057 4.282715 3.531894 0.985751 0.000000 4.285236 3.906848 3.716750 5.044156 6.419689 7.164061 3.192976 3.881286 5.719262 3.707325 5.162618 5.675605 5.035892 5.172300 4.387356 0.961234 1.559877 0.000000 2.913063 1.972206 3.107913 3.616629 4.710551 5.096855 3.809782 3.804619 4.001483 4.762102 4.167957 4.336339 2.798129 3.245783 1.832833 2.678637 2.991264 3.353964 0.000000 3.563020 2.601443 3.876203 4.509639 5.472290 5.759876 4.704641 4.757345 4.725789 5.643770 5.106354 5.238419 3.458457 3.790943 2.488267 3.237317 3.734861 3.755459 0.961735 0.000000 3.129085 2.328039 3.033717 3.752009 5.103493 5.633220 3.344484 3.525104 4.389791 4.251316 4.201080 4.529550 3.177184 3.482895 2.306275 1.714033 2.178303 2.382908 0.988990 1.571964 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:-.5364,-1.0409,1.64;.1161,-.3251,1.716;-.2731,-1.5136,.832;-.8761,1.145,-1.3283;-2.9409,-.1928,.6312;-3.4823,.3668,1.1937;.205,-1.6943,-1.0747;-.3964,-.9302,-1.3466;-2.1629,-.4699,1.1644;-.022,-2.4386,-1.6398;-1.3591,.3316,-1.5754;-2.0753,.2525,-.9126;.1605,2.4414,-.5634;.7785,2.9482,-1.0977;.6914,2.0216,.1411;2.6757,-.7751,-.4331;1.8488,-1.1863,-.7777;3.283,-1.497,-.2488;1.5816,.9328,1.3165;2.1459,1.274,2.0165;2.134,.3314,.7586; 1.3392699 0.9386203 0.8581205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.08D-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 -535.322652310283 -535.322652310 1 5.336129307459e+02 -2.044675994174e+03 5.866764954418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.3213 169.35 0.0450 0.000 34 36 0.40908 35 36 0.56266 -535.053598454 2 Singlet-A 7.3439 168.82 0.0048 0.000 33 36 -0.18394 34 36 0.53875 35 36 -0.39456 3 Singlet-A 7.6316 162.46 0.0237 0.000 32 36 0.10656 33 36 0.64547 33 38 -0.11000 34 36 0.13987 4 Singlet-A 7.7238 160.52 0.0436 0.000 32 36 0.65212 32 37 0.12786 32 39 0.12446 33 36 -0.11321 5 Singlet-A 7.8307 158.33 0.0176 0.000 30 36 -0.29653 30 38 -0.10180 31 36 0.60383 31 37 -0.10731 6 Singlet-A 8.0054 154.88 0.0330 0.000 29 36 0.20743 30 36 0.57060 31 36 0.26605 31 37 -0.15583 7 Singlet-A 8.1488 152.15 0.1339 0.000 29 36 0.62210 30 36 -0.18129 30 37 0.13756 8 Singlet-A 8.1621 151.90 0.0230 0.000 33 36 -0.13480 33 38 -0.14923 33 39 -0.11465 33 40 -0.11291 34 36 -0.10673 34 38 -0.31778 34 39 -0.18006 34 40 -0.14542 35 36 0.11050 35 38 0.40324 35 39 0.18388 35 40 0.15720 9 Singlet-A 8.2215 150.80 0.0145 0.000 32 36 -0.10235 34 37 0.28186 35 37 0.61499 35 40 -0.10425 10 Singlet-A 8.3204 149.01 0.0054 0.000 33 37 -0.19107 34 37 0.59390 35 37 -0.24060 35 38 0.13154 11 Singlet-A 8.4036 147.54 0.0233 0.000 34 37 -0.12595 34 38 0.43605 35 38 0.48168 12 Singlet-A 8.5688 144.69 0.0121 0.000 28 36 -0.11845 32 36 -0.15251 32 37 0.29424 32 38 -0.18398 32 39 0.26820 33 38 -0.28348 34 38 0.22324 34 39 0.12087 35 39 0.29740 13 Singlet-A 8.6033 144.11 0.0049 0.000 32 38 -0.10552 32 39 0.11045 33 37 0.58339 33 38 0.18887 34 37 0.14878 35 37 -0.15770 14 Singlet-A 8.6657 143.08 0.0154 0.000 28 36 -0.19171 32 37 0.27664 32 38 -0.13620 32 39 0.16536 33 37 -0.24512 33 38 0.33724 33 39 0.17196 33 40 0.10085 34 38 -0.22828 35 38 0.14446 35 39 -0.12436 15 Singlet-A 8.7526 141.65 0.0072 0.000 28 36 0.22205 31 37 0.23479 32 37 -0.16664 33 37 -0.15058 33 38 0.27048 33 39 0.10508 34 39 0.16528 35 39 0.44150 16 Singlet-A 8.7635 141.48 0.0114 0.000 30 38 0.11814 30 40 -0.13525 31 36 0.16735 31 37 0.54674 31 40 -0.11671 35 39 -0.19914 17 Singlet-A 8.8172 140.62 0.0006 0.000 28 36 0.35304 30 37 -0.31255 31 38 -0.12522 31 40 0.10572 32 38 -0.13515 32 39 0.13359 33 38 -0.13348 34 39 0.23212 35 39 -0.22422 18 Singlet-A 8.8291 140.43 0.0132 0.000 28 36 -0.31847 32 38 0.14850 32 39 -0.11729 33 38 -0.11459 34 38 -0.22292 34 39 0.49666 34 40 0.11924 19 Singlet-A 8.8730 139.73 0.0175 0.000 28 36 0.28790 29 36 -0.10848 30 36 0.12476 30 37 0.42795 31 38 0.21598 31 40 -0.16907 32 38 -0.10963 34 39 0.18666 35 39 -0.12655 20 Singlet-A 8.9107 139.14 0.0089 0.000 28 36 0.20724 32 37 0.46866 32 38 0.35279 32 39 -0.17997 35 40 0.19963 PT1524.600S Mon Apr 24 12:30:27 2023 -19.15006 -19.14060 -19.13420 -19.12793 -19.11309 -19.11276 -19.10385 -1.04398 -1.02956 -1.02147 -1.01565 -1.00759 -0.99759 -0.98638 -0.57091 -0.55429 -0.54468 -0.54229 -0.53391 -0.52023 -0.51350 -0.44752 -0.43271 -0.41025 -0.40161 -0.39024 -0.38423 -0.36092 -0.34504 -0.33730 -0.33229 -0.32401 -0.31537 -0.30524 -0.30244 -0.00678 0.02625 0.03365 0.04537 0.05391 0.08974 0.10490 0.10757 0.11653 0.12284 0.13013 0.13604 0.14848 0.15257 0.16230 0.17236 0.17703 0.17732 0.19003 0.20564 0.21047 0.21443 0.22270 0.23504 0.24626 0.24997 0.25491 0.26118 0.26284 0.27231 0.27882 0.28412 0.28995 0.29590 0.32076 0.34055 0.35301 0.36386 0.36793 0.42475 0.43451 0.47211 0.48875 0.50495 0.51466 0.53369 0.54018 0.55431 0.56769 0.57085 0.57898 0.59858 0.61582 0.62254 0.63284 0.64616 0.90836 0.92468 0.95330 0.96815 0.98505 0.99688 1.00705 1.01448 1.02025 1.03202 1.03553 1.04287 1.04694 1.05656 1.06241 1.08226 1.08474 1.08570 1.09472 1.10671 1.12926 1.21271 1.22955 1.24493 1.26133 1.27054 1.27969 1.29782 1.31810 1.32397 1.34018 1.36068 1.37384 1.38968 1.40221 1.42240 1.44780 1.45707 1.47185 1.49538 1.52469 1.53675 1.56048 1.58527 1.60117 1.61760 1.64222 1.66250 1.68191 1.70128 1.71634 1.74183 1.77725 1.78456 1.83341 1.85460 2.00315 2.01469 2.02610 2.03149 2.04064 2.18004 2.23295 2.25300 2.29117 2.29882 2.30762 2.33738 2.35104 2.41879 2.46690 2.47191 2.49121 2.50587 2.52112 2.61016 2.66263 2.67494 2.69044 2.70631 2.73708 2.75641 2.78950 2.83172 3.06359 3.06762 3.09445 3.09700 3.11920 3.12490 3.12719 3.13579 3.14950 3.15866 3.16300 3.17960 3.19373 3.24241 3.28947 3.29330 3.30508 3.32150 3.32402 3.35355 3.37531 3.66183 3.67248 3.69589 3.71265 3.71990 3.74443 3.77479 3.88298 3.89197 3.89601 3.91856 3.92840 3.93581 3.94210 4.95814 4.98719 4.98935 5.00476 5.01709 5.02307 5.06401 5.35518 5.37274 5.38675 5.39584 5.41699 5.44148 5.49306 5.62924 5.65193 5.66063 5.66703 5.68431 5.69694 5.72086 49.85330 49.86958 49.89216 49.90093 49.90816 49.93826 49.96731 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 -0.610638 0.336573 0.310525 0.376306 -0.663014 0.270332 -0.771413 0.422954 0.371829 0.298199 -0.684201 0.366206 -0.644090 0.264223 0.375415 -0.655321 0.387745 0.274411 -0.724477 0.300983 0.397453 -0.00000 4.0734 0.0779 0.9918 4.1932 -40.8201 -39.8898 -47.4746 -2.2429 0.1961 7.2692 1.9080 2.8384 -4.7464 -2.2429 0.1961 7.2692 23.1910 -11.1662 7.6799 25.1411 6.3944 31.0415 10.9730 10.3581 -21.3838 -4.6059 -776.5022 -464.4903 -426.9883 -97.0063 -8.8399 22.7270 14.2289 3.9062 46.3347 -190.6954 -190.7249 -124.0416 30.1544 -2.0348 15.9179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF51gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3226523 RMSD=2.502e-09 PG=C01 [X(H14O7)] 0 -1.4953085362 1.2034594643 0.6354456156 0 -0.7008204334 1.0965147825 1.1842953852 0 -1.704673264 0.2987847066 0.3468775345 0 1.2064804437 -0.1499010885 -1.5031078053 0 -0.9358954527 2.1205717353 -1.8874465503 0 -0.6424835667 3.0314385682 -1.9704604003 0 -1.3379967871 -1.4654619925 -0.4591878293 0 -0.6681523562 -1.081555941 -1.1099201976 0 -1.167522371 1.9778706523 -0.9427850068 0 -1.9606345184 -1.9835396206 -0.9776457042 0 0.3928569975 -0.3005249307 -2.0239638803 0 0.0200814825 0.5923764883 -2.1729890227 0 2.4705661914 0.2113180999 -0.2335458588 0 3.2008976915 -0.3965735725 -0.0875740841 0 2.0138049424 0.2983856312 0.6257331804 0 -0.1166274536 -2.1547525181 1.8633947189 0 -0.5938243222 -2.0530576146 1.0068635889 0 -0.7248029443 -2.5948037085 2.4637688158 0 0.8830544804 0.3219128351 2.0679970299 0 1.1583600193 0.6192576927 2.9401935181 0 0.5510518605 -0.604818821 2.1630940833 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:-1.4953,1.2035,.6354;-.7008,1.0965,1.1843;-1.7047,.2988,.3469;1.2065,-.1499,-1.5031;-.9359,2.1206,-1.8874;-.6425,3.0314,-1.9705;-1.338,-1.4655,-.4592;-.6682,-1.0816,-1.1099;-1.1675,1.9779,-.9428;-1.9606,-1.9835,-.9776;.3929,-.3005,-2.024;.0201,.5924,-2.173;2.4706,.2113,-.2335;3.2009,-.3966,-.0876;2.0138,.2984,.6257;-.1166,-2.1548,1.8634;-.5938,-2.0531,1.0069;-.7248,-2.5948,2.4638;.8831,.3219,2.068;1.1584,.6193,2.9402;.5511,-.6048,2.1631; 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/ CONF51 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 35 389.0816601200 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) -0.0177444441 0.000000 0.971537 0.000000 0.972390 1.531458 0.000000 3.701980 3.523278 3.478301 0.000000 2.742084 3.246468 2.983644 3.145240 0.000000 3.295385 3.701326 3.737071 3.709179 0.960552 0.000000 2.888964 3.109784 1.974021 3.048743 3.880882 4.794768 0.000000 2.991953 3.163619 2.258755 2.129982 3.306033 4.202132 1.009717 0.000000 1.788286 2.349270 2.184283 3.236860 0.983056 1.562622 3.481303 3.104416 0.000000 3.602160 3.968357 2.651204 3.697155 4.326842 5.279508 0.961707 1.581639 4.040175 0.000000 3.591601 3.666167 3.221753 0.977733 2.765127 3.489523 2.607960 1.603504 2.965606 3.076726 0.000000 3.249174 3.470621 3.067687 1.551535 1.825050 2.535554 3.002697 2.099007 2.200772 3.462286 0.979001 0.000000 4.179432 3.584904 4.216298 1.827616 4.240827 4.545441 4.167452 3.505868 4.106022 5.000662 2.790064 3.148257 0.000000 5.013703 4.366963 4.973620 2.458106 5.166103 5.483439 4.677839 4.060042 5.045044 5.472851 3.412319 3.929958 0.961366 0.000000 3.623966 2.884128 3.728920 2.320495 4.282192 4.611471 3.939897 3.479889 3.924508 4.855324 3.163394 3.448798 0.977022 1.549505 0.000000 3.832259 3.372417 3.292652 4.135624 5.746165 6.470823 2.713163 3.208821 5.104664 3.391340 4.336968 4.884445 4.085220 4.231246 3.476843 0.000000 3.399342 3.156380 2.683417 3.628093 5.090503 5.892277 1.745958 2.330260 4.514271 2.410660 3.637420 4.181706 4.007057 4.282715 3.531894 0.985751 0.000000 4.285236 3.906848 3.716750 5.044156 6.419689 7.164061 3.192976 3.881286 5.719262 3.707325 5.162618 5.675605 5.035892 5.172300 4.387356 0.961234 1.559877 0.000000 2.913063 1.972206 3.107913 3.616629 4.710551 5.096855 3.809782 3.804619 4.001483 4.762102 4.167957 4.336339 2.798129 3.245783 1.832833 2.678637 2.991264 3.353964 0.000000 3.563020 2.601443 3.876203 4.509639 5.472290 5.759876 4.704641 4.757345 4.725789 5.643770 5.106354 5.238419 3.458457 3.790943 2.488267 3.237317 3.734861 3.755459 0.961735 0.000000 3.129085 2.328039 3.033717 3.752009 5.103493 5.633220 3.344484 3.525104 4.389791 4.251316 4.201080 4.529550 3.177184 3.482895 2.306275 1.714033 2.178303 2.382908 0.988990 1.571964 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:-.5364,-1.0409,1.64;.1161,-.3251,1.716;-.2731,-1.5136,.832;-.8761,1.145,-1.3283;-2.9409,-.1928,.6312;-3.4823,.3668,1.1937;.205,-1.6943,-1.0747;-.3964,-.9302,-1.3466;-2.1629,-.4699,1.1644;-.022,-2.4386,-1.6398;-1.3591,.3316,-1.5754;-2.0753,.2525,-.9126;.1605,2.4414,-.5634;.7785,2.9482,-1.0977;.6914,2.0216,.1411;2.6757,-.7751,-.4331;1.8488,-1.1863,-.7777;3.283,-1.497,-.2488;1.5816,.9328,1.3165;2.1459,1.274,2.0165;2.134,.3314,.7586; 1.3392699 0.9386203 0.8581205 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= 1.78D-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 -535.328385954405 -535.344505578355 -0.016119623951 -535.344612417388 -0.000106839033 -535.344673212806 -0.000060795418 -535.344687835769 -0.000014622962 -535.344688020050 -0.000000184282 -535.344688073696 -0.000000053645 -535.344688077532 -0.000000003836 -535.344688077581 -0.000000000049 -535.344688078 9 5.335522673970e+02 -2.044748309084e+03 5.867874379335e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT514.799S Mon Apr 24 12:31:32 2023 -19.14795 -19.13911 -19.13238 -19.12731 -19.11272 -19.11220 -19.10365 -1.04108 -1.02684 -1.01917 -1.01340 -1.00556 -0.99571 -0.98473 -0.56785 -0.55147 -0.54201 -0.54024 -0.53204 -0.51839 -0.51205 -0.44627 -0.43191 -0.40976 -0.40097 -0.39001 -0.38444 -0.36131 -0.34385 -0.33630 -0.33116 -0.32390 -0.31515 -0.30532 -0.30284 -0.00696 0.02556 0.03287 0.04453 0.05331 0.08891 0.10368 0.10750 0.11622 0.12277 0.12971 0.13588 0.14755 0.15182 0.16102 0.17103 0.17529 0.17561 0.18810 0.20166 0.20793 0.21321 0.21802 0.23100 0.24260 0.24582 0.25057 0.25867 0.25989 0.27080 0.27319 0.27861 0.28696 0.29415 0.31564 0.33598 0.34480 0.35152 0.36278 0.40512 0.42340 0.44666 0.46258 0.48253 0.49203 0.49333 0.50164 0.51447 0.52339 0.54048 0.54207 0.55212 0.55913 0.56920 0.58060 0.59580 0.61350 0.62342 0.63451 0.65274 0.66710 0.68133 0.68368 0.70477 0.72103 0.74977 0.75647 0.76442 0.78409 0.79067 0.80747 0.81509 0.83407 0.83714 0.84364 0.85231 0.86346 0.87369 0.88133 0.89064 0.89985 0.91667 0.92664 0.93213 0.94528 0.94655 0.95769 0.96863 0.97874 0.99531 0.99709 1.00875 1.02023 1.02688 1.03230 1.04925 1.06918 1.07112 1.07808 1.08635 1.09119 1.11140 1.11621 1.12468 1.14392 1.15301 1.15726 1.17296 1.18149 1.19610 1.20798 1.21250 1.22767 1.24475 1.26733 1.27326 1.28140 1.30032 1.30295 1.31493 1.32985 1.34498 1.35920 1.37475 1.38281 1.41097 1.41177 1.43282 1.45386 1.48704 1.50503 1.51951 1.52412 1.53940 1.54440 1.55408 1.56914 1.58326 1.59150 1.60181 1.65684 1.68047 1.69148 1.71664 1.77194 1.81115 1.81952 1.83522 1.88773 1.92608 1.97419 1.99427 2.03485 2.08413 2.13450 2.14155 2.15017 2.18693 2.20424 2.26338 2.30742 2.68111 2.69084 2.70646 2.72130 2.73248 2.74150 2.75923 2.80224 2.82165 2.84495 2.88467 2.91962 2.92277 2.98564 3.07553 3.10895 3.11964 3.13956 3.16207 3.17689 3.19603 3.19879 3.22686 3.24442 3.27493 3.30832 3.31487 3.34594 3.35059 3.36612 3.37817 3.38234 3.40047 3.41301 3.42138 3.42978 3.43923 3.46006 3.46244 3.47823 3.48325 3.49427 3.50305 3.51326 3.53408 3.55125 3.55766 3.59133 3.61398 3.77294 3.78688 3.82267 3.83064 3.86501 3.89531 3.93890 3.99628 4.01347 4.01965 4.03246 4.05726 4.09563 4.11076 4.13439 4.14065 4.17931 4.19526 4.20701 4.25924 4.29453 4.30965 4.33004 4.33804 4.35396 4.36226 4.40027 4.40247 4.62352 4.63110 4.64411 4.64615 4.65046 4.70890 4.74962 4.80155 4.81500 4.83232 4.84345 4.86267 4.87563 4.89690 5.05951 5.06716 5.08623 5.10185 5.10807 5.11483 5.13145 5.13500 5.16489 5.18023 5.19557 5.21076 5.22697 5.23359 5.26318 5.27276 5.28135 5.29132 5.31522 5.31971 5.34213 5.34745 5.35595 5.37162 5.38749 5.39275 5.40085 5.41888 5.44353 5.45212 5.46616 5.47753 5.48767 5.49199 5.51497 5.54525 5.56636 5.57483 5.58341 5.59016 5.60151 5.60288 5.61690 5.62381 5.65606 5.69087 5.72487 5.73084 5.76286 5.76854 5.77527 5.79768 5.79988 5.83121 5.84698 5.91371 6.89051 6.92345 6.95582 6.96733 6.99674 6.99881 7.01364 7.02353 7.02627 7.04552 7.06958 7.08980 7.09633 7.14862 14.34580 14.35022 14.35933 14.36490 14.37663 14.38306 14.39927 14.40752 14.40871 14.41703 14.42093 14.42353 14.43754 14.44584 14.45602 14.46468 14.47239 14.47866 14.48489 14.48697 14.52392 14.64524 14.65821 14.66514 14.66976 14.67964 14.69460 14.71133 15.02651 15.03368 15.05458 15.07574 15.07824 15.08900 15.10477 49.98620 50.00089 50.00605 50.01853 50.03707 50.05499 50.07278 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 -0.630818 0.328307 0.307813 0.384225 -0.659421 0.225321 -0.757700 0.510629 0.418907 0.248646 -0.724874 0.370570 -0.645553 0.229396 0.403818 -0.671791 0.428061 0.229988 -0.686616 0.252073 0.439020 -0.00000 3.8322 0.0855 0.9140 3.9406 -40.5292 -39.7634 -46.9575 -2.0918 0.2864 6.9605 1.8875 2.6533 -4.5408 -2.0918 0.2864 6.9605 21.8589 -10.7796 7.5315 23.7232 5.9905 29.3244 10.3929 10.1133 -20.7264 -4.4371 -769.1759 -462.9962 -421.7853 -93.3556 -8.2705 21.1563 12.9922 4.9384 44.2267 -191.5184 -190.9803 -123.5260 29.3065 -1.9907 16.3789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF51 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3446881 RMSD=9.631e-09 Dipole=0.2508075,-0.606141,1.4047463 Quadrupole=-1.2401292,1.525064,-0.2849349,5.1526827,2.58632,-1.6313722 PG=C01 [X(H14O7)] 0 -1.4953085362 1.2034594643 0.6354456156 0 -0.7008204334 1.0965147825 1.1842953852 0 -1.704673264 0.2987847066 0.3468775345 0 1.2064804437 -0.1499010885 -1.5031078053 0 -0.9358954527 2.1205717353 -1.8874465503 0 -0.6424835667 3.0314385682 -1.9704604003 0 -1.3379967871 -1.4654619925 -0.4591878293 0 -0.6681523562 -1.081555941 -1.1099201976 0 -1.167522371 1.9778706523 -0.9427850068 0 -1.9606345184 -1.9835396206 -0.9776457042 0 0.3928569975 -0.3005249307 -2.0239638803 0 0.0200814825 0.5923764883 -2.1729890227 0 2.4705661914 0.2113180999 -0.2335458588 0 3.2008976915 -0.3965735725 -0.0875740841 0 2.0138049424 0.2983856312 0.6257331804 0 -0.1166274536 -2.1547525181 1.8633947189 0 -0.5938243222 -2.0530576146 1.0068635889 0 -0.7248029443 -2.5948037085 2.4637688158 0 0.8830544804 0.3219128351 2.0679970299 0 1.1583600193 0.6192576927 2.9401935181 0 0.5510518605 -0.604818821 2.1630940833