Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF47 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:-.5525,.1173,-1.9761;-.6364,-.0042,-2.923;-.1388,-.6967,-1.62;2.3053,.424,-.0612;-1.1012,-1.1634,1.5446;-1.8601,-.9002,.993;-2.775,.2797,-.1971;-2.1254,.2849,-.9181;-.4803,-1.5687,.9226;-2.5872,1.0811,.2988;2.7647,-.4588,-.0009;3.5263,-.399,-.5795;.7032,-1.8977,-.6639;1.5595,-1.4529,-.4073;.9018,-2.8084,-.8848;1.3214,1.7158,-.286;.736,1.727,.5026;.7349,1.4642,-1.011;-.4146,1.4084,1.7745;-.5901,.4355,1.7939;-.1857,1.6597,2.6699; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071366/Gau-12981.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071366/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF47/ #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/ CONF47 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 12 14 14 15 17 18 19 20 21 0.9583 0.9801 1.903 1.7508 0.9971 1.6393 0.9744 0.9679 1.697 1.9094 0.9705 0.961 0.9583 1.6142 0.9985 0.9579 0.9822 0.9658 1.7445 0.9888 0.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 6 6 9 5 6 6 8 1 4 4 12 3 3 14 4 4 17 17 17 20 1 1 1 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 7 8 10 10 7 12 14 14 14 15 15 17 18 18 20 21 21 106.8958 119.2218 102.7148 104.411 93.6292 107.2006 153.2457 98.3763 95.7398 104.367 164.9698 105.9283 100.7207 118.6705 104.3129 128.7488 107.7507 104.8687 105.2001 104.1126 108.1243 118.4286 106.3989 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 11 11 16 5 1 11 11 16 5 3 4 14 17 20 3 4 14 17 20 13 16 13 19 19 13 16 13 19 19 6 3 18 3 1 6 3 18 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5475 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 169.3403 168.6858 167.8311 170.6628 192.4156 179.0104 182.988 177.1587 172.147 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 8 8 2 3 6 6 9 9 4 4 12 12 12 12 14 14 9 20 5 5 6 10 4 4 18 18 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 5 5 6 6 7 7 16 16 16 16 13 13 13 13 8 8 19 19 19 19 13 13 13 13 16 16 16 16 6 6 7 7 8 8 19 19 19 19 14 15 14 15 7 7 17 21 17 21 3 15 3 15 17 18 17 18 7 7 8 10 1 1 20 21 20 21 110.0331 -17.8931 -120.6742 111.3996 153.9833 36.1048 -93.2699 134.9282 11.6198 -120.1821 26.9335 166.6461 -85.7974 53.9152 -163.0864 88.8796 74.7657 -33.2683 -82.5388 26.2594 59.0148 -46.4633 -17.5243 80.6433 -41.1776 78.5543 66.2878 -173.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.6568788976 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= 3.76D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 27 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00178 0.00264 0.00394 0.00455 0.00785 0.01101 0.01203 0.01587 0.01674 0.01781 0.01816 0.01986 0.02628 0.02822 0.03369 0.03587 0.04329 0.04358 0.04819 0.05164 0.06137 0.06308 0.06963 0.07157 0.07782 0.08035 0.08612 0.08851 0.09674 0.09865 0.10184 0.10386 0.11354 0.12836 0.13124 0.13655 0.14898 0.16570 0.16902 0.21273 0.40309 0.44467 0.47273 0.50034 0.50658 0.51292 0.52350 0.53639 0.54020 0.54922 0.55582 0.55899 0.55937 0.56091 0.57610 0.61126 -2.24689118e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 1.81757 1.85498 3.65003 3.40644 1.87770 3.19218 1.84535 1.83615 3.28361 3.65705 1.83638 1.82814 1.81538 3.17342 1.87731 1.81731 1.84906 1.83538 3.44695 1.87107 1.81668 1.86839 2.14397 1.86415 1.82481 1.60672 1.95339 2.59524 1.73216 1.62573 1.82432 2.80525 1.87118 1.77914 2.25530 1.82843 2.23960 1.87670 1.90750 1.84417 1.82768 1.82963 2.17118 1.87208 2.97818 2.91960 2.87613 2.87676 2.85759 3.40744 3.07995 3.25307 3.08565 2.94495 1.80731 -0.43542 -2.07025 1.97020 2.73607 0.57144 -1.64558 2.20531 0.16728 -2.26502 0.48649 2.93993 -1.62116 0.83228 -2.52321 1.84119 1.38885 -0.52994 -1.57008 0.40709 1.25934 -0.57806 -0.32560 1.34500 -0.65645 1.47463 1.23809 -2.91402 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00004 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00255 -0.00022 -0.00009 0.00049 0.00005 -0.00001 0.00057 -0.00030 -0.00012 0.00004 -0.00002 0.00031 -0.00007 -0.00002 -0.00008 -0.00001 0.00080 -0.00005 -0.00004 0.00005 0.00030 -0.00093 -0.00012 -0.00046 -0.00072 0.00018 0.00048 -0.00066 -0.00004 -0.00053 0.00000 -0.00052 -0.00051 0.00061 0.00015 0.00000 -0.00051 0.00017 0.00006 -0.00005 -0.00019 0.00018 0.00049 0.00000 0.00029 -0.00016 0.00007 0.00040 0.00021 -0.00028 0.00015 -0.00042 0.00032 -0.00038 0.00017 -0.00053 0.00281 0.00341 -0.00070 -0.00080 -0.00104 -0.00114 -0.00044 0.00023 0.00052 0.00119 -0.00066 -0.00065 0.00039 0.00040 0.00119 0.00028 0.00009 0.00020 -0.00324 -0.00381 0.00038 0.00057 0.00043 0.00062 0.00000 -0.00001 -0.00005 -0.00008 0.00003 -0.00030 -0.00001 -0.00002 -0.00031 -0.00014 0.00001 -0.00002 0.00000 -0.00030 0.00003 -0.00001 0.00001 -0.00001 -0.00021 0.00000 0.00001 -0.00006 0.00000 0.00008 0.00010 -0.00000 0.00006 0.00004 0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00021 -0.00014 0.00001 -0.00002 -0.00002 0.00015 0.00011 -0.00007 0.00024 -0.00005 -0.00012 -0.00016 0.00004 -0.00034 -0.00000 -0.00031 -0.00008 -0.00031 0.00004 -0.00003 0.00016 -0.00013 -0.00018 -0.00017 -0.00022 0.00007 0.00007 0.00005 0.00006 0.00015 0.00016 0.00001 -0.00002 -0.00003 -0.00006 -0.00004 -0.00004 -0.00007 -0.00007 0.00030 0.00038 -0.00018 -0.00014 -0.00010 -0.00014 0.00001 0.00004 0.00014 0.00018 -0.00003 -0.00004 0.00250 -0.00030 -0.00006 0.00019 0.00004 -0.00002 0.00026 -0.00044 -0.00012 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00007 -0.00002 0.00060 -0.00004 -0.00004 -0.00000 0.00031 -0.00086 -0.00002 -0.00046 -0.00066 0.00022 0.00050 -0.00071 -0.00008 -0.00055 -0.00001 -0.00031 -0.00065 0.00062 0.00013 -0.00002 -0.00036 0.00029 -0.00001 0.00019 -0.00023 0.00007 0.00033 0.00005 -0.00005 -0.00016 -0.00023 0.00032 -0.00010 -0.00025 0.00012 -0.00025 0.00019 -0.00056 0.00000 -0.00075 0.00288 0.00348 -0.00065 -0.00075 -0.00089 -0.00099 -0.00043 0.00021 0.00049 0.00113 -0.00071 -0.00070 0.00032 0.00033 0.00149 0.00066 -0.00009 0.00006 -0.00334 -0.00395 0.00039 0.00061 0.00058 0.00080 1.81753 1.85494 3.65253 3.40614 1.87764 3.19236 1.84539 1.83613 3.28388 3.65661 1.83626 1.82816 1.81536 3.17343 1.87727 1.81729 1.84899 1.83536 3.44755 1.87103 1.81664 1.86839 2.14427 1.86329 1.82478 1.60626 1.95273 2.59546 1.73266 1.62502 1.82425 2.80470 1.87117 1.77883 2.25465 1.82905 2.23972 1.87668 1.90714 1.84446 1.82767 1.82982 2.17095 1.87215 2.97850 2.91964 2.87608 2.87660 2.85736 3.40776 3.07985 3.25282 3.08577 2.94469 1.80750 -0.43599 -2.07025 1.96945 2.73895 0.57492 -1.64623 2.20456 0.16639 -2.26601 0.48605 2.94014 -1.62067 0.83341 -2.52392 1.84049 1.38917 -0.52961 -1.56859 0.40775 1.25924 -0.57800 -0.32894 1.34105 -0.65606 1.47524 1.23867 -2.91322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.001782 0.000615 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.108036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 12 14 14 15 17 18 19 20 21 0.9618 0.9816 1.9315 1.8026 0.9936 1.6892 0.9765 0.9716 1.7376 1.9352 0.9718 0.9674 0.9607 1.6793 0.9934 0.9617 0.9785 0.9712 1.824 0.9901 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 6 6 9 5 6 6 8 1 4 4 12 3 3 14 4 4 17 17 17 20 1 1 1 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 7 8 10 10 7 12 14 14 14 15 15 17 18 18 20 21 21 107.0511 122.8403 106.8077 104.5536 92.0582 111.9207 148.6961 99.2454 93.1473 104.5261 160.7289 107.211 101.937 129.2193 104.7615 128.3194 107.527 109.2917 105.6634 104.7184 104.8299 124.3996 107.2625 -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 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 11 11 16 5 1 11 11 16 3 4 14 17 20 3 4 14 17 13 16 13 19 19 13 16 13 19 6 3 18 3 1 6 3 18 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.6369 -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 = 0.0 167.2805 164.79 164.8263 163.7276 195.2317 176.4681 186.3872 176.7947 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 8 8 2 3 6 6 9 9 4 4 12 12 12 12 14 14 9 20 5 5 6 10 4 4 18 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 5 5 6 6 7 7 16 16 16 13 13 13 13 8 8 19 19 19 19 13 13 13 13 16 16 16 16 6 6 7 7 8 8 19 19 19 14 15 14 15 7 7 17 21 17 21 3 15 3 15 17 18 17 18 7 7 8 10 1 1 20 21 20 103.5513 -24.9479 -118.6168 112.8839 156.7654 32.7412 -94.2848 126.3547 9.5844 -129.7761 27.8736 168.4454 -92.8856 47.6861 -144.5693 105.4924 79.5752 -30.3631 -89.9589 23.3245 72.1547 -33.1206 -18.6556 77.0628 -37.6119 84.4898 70.9375 -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) -0.0185786856 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:-.5525,.1173,-1.9761;-.6364,-.0042,-2.923;-.1388,-.6967,-1.62;2.3052,.424,-.0612;-1.1012,-1.1634,1.5446;-1.8601,-.9003,.993;-2.775,.2797,-.1971;-2.1254,.2849,-.9181;-.4803,-1.5687,.9226;-2.5872,1.0811,.2988;2.7647,-.4588,-.0009;3.5263,-.399,-.5795;.7032,-1.8977,-.6639;1.5596,-1.4529,-.4073;.9018,-2.8084,-.8848;1.3214,1.7158,-.286;.7361,1.727,.5026;.7349,1.4642,-1.011;-.4146,1.4084,1.7745;-.5901,.4355,1.7939;-.1857,1.6597,2.6699; 0.000000 0.958348 0.000000 0.980145 1.557275 0.000000 3.453686 4.126310 3.107920 0.000000 3.786377 4.638931 3.340492 4.086837 0.000000 3.400054 4.199446 3.135587 4.496086 0.974409 0.000000 2.851378 3.476317 3.150820 5.084110 2.813853 1.909359 0.000000 1.902983 2.514046 2.324453 4.514948 3.035098 2.264359 0.970467 0.000000 3.354128 4.154613 2.709556 3.563371 0.967856 1.534810 3.152150 3.087180 0.000000 3.200582 3.919636 3.582889 4.949444 2.966090 2.221739 0.960970 1.525805 3.442279 0.000000 3.903518 4.506951 3.332896 0.997060 4.222601 4.750932 5.592163 5.030711 3.551688 5.577069 0.000000 4.342134 4.793296 3.821533 1.561094 5.148817 5.633593 6.349289 5.703054 4.435912 6.351123 0.958346 0.000000 2.712737 3.237822 1.750804 2.884462 2.944898 3.210956 4.129945 3.581810 2.006403 4.541592 2.599956 3.197412 0.000000 3.063928 3.640007 2.219618 2.049081 3.312636 3.736330 4.672738 4.106116 2.437815 4.910709 1.614249 2.238002 0.998511 0.000000 3.444668 3.792626 2.466245 3.618875 3.552455 3.846394 4.850542 4.328233 2.591042 5.357377 3.126025 3.575830 0.957916 1.580458 0.000000 2.987138 3.707365 3.119561 1.639275 4.184441 4.312881 4.341708 3.785168 3.936261 4.002684 2.625525 3.069220 3.685373 3.179948 4.582840 0.000000 3.224241 4.076206 3.338489 2.116166 3.579927 3.725999 3.861603 3.505214 3.538023 3.391546 3.024412 3.671053 3.807950 3.408578 4.745776 0.982166 0.000000 2.098362 2.773499 2.409140 2.109566 4.099604 4.042337 3.792730 3.095312 3.796564 3.591437 2.972982 3.383763 3.379944 3.091011 4.277737 0.965825 1.536248 0.000000 3.969011 4.910326 4.003797 3.425832 2.671746 2.833736 3.276110 3.382265 3.097248 2.646679 4.092268 4.933452 4.257378 4.104244 5.156137 2.711803 1.744508 3.013889 0.000000 3.783563 4.737562 3.624936 3.438664 1.696954 2.009592 2.960097 3.120103 2.188099 2.576874 3.908433 4.824349 3.627219 3.610037 4.463566 3.101428 2.257047 3.268222 0.988807 0.000000 4.909077 5.852557 4.894738 3.897529 3.174000 3.488429 4.102302 4.304290 3.682716 3.424023 4.508504 5.345684 4.955744 4.712105 5.812255 3.318429 2.356143 3.799317 0.957750 1.558770 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:-.1392,-1.3714,-1.5353;-.0037,-2.1114,-2.1289;.2864,-1.607,-.6844;2.1846,.8051,-.1972;-1.2633,-.0417,1.827;-1.9137,-.4063,1.1997;-2.6924,-.5912,-.5338;-1.9098,-.917,-1.0063;-.4789,-.5966,1.7104;-2.7149,.3493,-.7298;2.726,.3336,.4947;3.5801,.1682,.0926;1.0468,-1.6111,.8926;1.7673,-.9234,.821;1.3988,-2.3525,1.3866;1.1195,1.3296,-1.3276;.3828,1.7275,-.8142;.7367,.5278,-1.7061;-.9641,2.0835,.2357;-1.0183,1.3708,.9189;-.9641,2.9147,.7115; 1.3806952 0.9836385 0.9026017 -19.14960 -19.14839 -19.13239 -19.12692 -19.12018 -19.11782 -19.11588 -1.04829 -1.03543 -1.02622 -1.02216 -1.01273 -1.00299 -0.99911 -0.57660 -0.56182 -0.54536 -0.54307 -0.53205 -0.52999 -0.52460 -0.45311 -0.43029 -0.42336 -0.40206 -0.39648 -0.39003 -0.36852 -0.35024 -0.34446 -0.33222 -0.32774 -0.32235 -0.31414 -0.30735 -0.01033 0.02641 0.03086 0.04158 0.06707 0.08492 0.09310 0.10371 0.11022 0.12859 0.13174 0.13742 0.14899 0.15674 0.16156 0.16472 0.17762 0.18592 0.19115 0.20000 0.20581 0.21715 0.22291 0.23573 0.24036 0.24949 0.25069 0.25299 0.26037 0.26724 0.27081 0.28425 0.28916 0.30155 0.30986 0.31816 0.35479 0.38190 0.40862 0.43692 0.44750 0.45557 0.49421 0.50993 0.51551 0.52966 0.53830 0.54482 0.55079 0.56297 0.58566 0.60327 0.61370 0.62539 0.64389 0.65324 0.88606 0.92174 0.93701 0.95714 0.96830 0.97776 0.98556 0.99100 1.01631 1.02619 1.02847 1.03735 1.04479 1.06073 1.06360 1.07251 1.08313 1.08737 1.09398 1.11279 1.12209 1.22602 1.23199 1.25306 1.25401 1.27889 1.28982 1.30631 1.31339 1.33054 1.33814 1.36600 1.38685 1.40618 1.41443 1.42490 1.43790 1.44732 1.45234 1.50853 1.51308 1.55110 1.57354 1.59725 1.60769 1.62883 1.63748 1.66427 1.69263 1.71185 1.73703 1.75068 1.77379 1.77575 1.81647 1.83834 2.01203 2.01360 2.02884 2.03672 2.04923 2.13939 2.17760 2.24580 2.28502 2.29417 2.31540 2.33023 2.42101 2.44525 2.48787 2.49838 2.51530 2.53131 2.56378 2.65021 2.65694 2.68166 2.70120 2.71213 2.72710 2.78289 2.80102 2.84450 3.05435 3.08001 3.08554 3.09866 3.10913 3.12130 3.12838 3.13915 3.14861 3.15727 3.16936 3.17431 3.20876 3.21892 3.28398 3.30285 3.30613 3.32413 3.33984 3.35616 3.36750 3.64210 3.67959 3.69681 3.70073 3.73124 3.75647 3.77082 3.87968 3.90021 3.90791 3.91141 3.92156 3.92908 3.94946 4.96911 4.98427 4.99208 5.00903 5.02211 5.03624 5.05774 5.35333 5.36207 5.40190 5.41055 5.42258 5.45271 5.48737 5.64574 5.65059 5.66763 5.67943 5.68659 5.69443 5.70983 49.86171 49.88786 49.89861 49.90591 49.92547 49.94363 49.95574 1-A. 3.1139 -2.3922 -0.9147 4.0318 -49.0390 -36.7349 -49.9917 -10.4220 1.7458 4.0681 -3.7838 8.5203 -4.7365 -10.4220 1.7458 4.0681 56.9714 -7.7558 -17.0684 1.8610 1.6358 -3.3046 4.0483 -19.0440 11.7719 -2.8062 -783.9671 -373.5632 -425.5031 -70.1016 -26.6035 -51.0261 42.2501 31.2526 26.2156 -231.7578 -231.6542 -115.9344 -17.3156 9.2974 -25.3101 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:-.5575,.0846,-2.0097;-.6209,.0282,-2.9677;-.153,-.7537,-1.6981;2.3108,.4061,-.1241;-1.0284,-1.2009,1.5078;-1.7919,-.9234,.966;-2.6579,.446,-.0923;-2.085,.4226,-.8769;-.4079,-1.5943,.8719;-2.3005,1.1645,.4479;2.7895,-.4621,-.058;3.6601,-.3368,-.4444;.7108,-1.9739,-.6909;1.587,-1.5549,-.4817;.8726,-2.9015,-.8862;1.1957,1.6578,-.3326;.6392,1.7318,.4688;.5885,1.3549,-1.0275;-.558,1.4308,1.8116;-.6164,.445,1.8829;-.4712,1.7767,2.7044; 0.000000 0.961814 0.000000 0.981613 1.562797 0.000000 3.447587 4.101735 3.145289 0.000000 3.774530 4.659082 3.353205 4.049188 0.000000 3.375588 4.213177 3.132449 4.448410 0.976515 0.000000 2.866829 3.548516 3.208198 4.968988 2.815677 1.935229 0.000000 1.931512 2.582779 2.406407 4.459813 3.072285 2.300812 0.971771 0.000000 3.338375 4.173798 2.715952 3.519232 0.971649 1.540954 3.186704 3.152585 0.000000 3.200577 3.972216 3.591174 4.708107 2.887419 2.210557 0.967408 1.533561 3.372375 0.000000 3.912864 4.509795 3.381312 0.993638 4.192132 4.717099 5.522715 5.021365 3.517103 5.367482 0.000000 4.518359 4.982724 4.035452 1.573232 5.151636 5.661940 6.376030 5.811151 4.456700 6.211145 0.960656 0.000000 2.754154 3.311469 1.802613 2.923295 2.907993 3.180012 4.190754 3.687044 1.959050 4.496037 2.647102 3.382141 0.000000 3.101863 3.682562 2.269114 2.120762 3.305096 3.729848 4.708979 4.189290 2.411093 4.834465 1.679302 2.404783 0.993430 0.000000 3.496348 3.891831 2.514752 3.686417 3.498153 3.800454 4.929572 4.449413 2.537622 5.327391 3.211130 3.813504 0.961679 1.577072 0.000000 2.891530 3.591619 3.081983 1.689226 4.062710 4.156259 4.046787 3.547493 3.820739 3.616018 2.666333 3.172365 3.681335 3.239864 4.604097 0.000000 3.207519 4.037365 3.391268 2.214284 3.530024 3.634215 3.583198 3.308499 3.510206 2.994002 3.116763 3.773389 3.883538 3.550245 4.832996 0.978479 0.000000 1.972699 2.643390 2.333617 2.163954 3.946447 3.851123 3.498570 2.835385 3.646697 3.249478 3.014294 3.554793 3.348016 3.124439 4.268239 0.971242 1.543902 0.000000 4.051469 4.981316 4.153804 3.609342 2.690622 2.789200 3.000691 3.252057 3.171228 2.228614 4.276054 5.099669 4.411835 4.333040 5.300372 2.779355 1.824050 3.062839 0.000000 3.909616 4.868462 3.804558 3.549383 1.737614 2.023553 2.840581 3.126213 2.285608 2.326590 4.023689 4.931098 3.773120 3.800773 4.591714 3.108519 2.287360 3.278734 0.990126 0.000000 5.009255 5.937377 5.087795 4.197416 3.257047 3.472255 3.791275 4.154875 3.837357 2.968621 4.824415 5.607945 5.195340 5.048474 6.048438 3.466390 2.496539 3.902276 0.961344 1.571451 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:.0584,-1.3727,-1.5725;.3007,-2.0196,-2.2418;.5474,-1.6079,-.7545;2.0551,1.1054,-.2465;-1.1058,-.3041,1.8553;-1.7163,-.7363,1.2275;-2.5397,-.7659,-.5236;-1.7716,-1.0385,-1.0527;-.2458,-.7243,1.6881;-2.5519,.199,-.5928;2.6934,.7287,.4154;3.5792,.9164,.0947;1.3468,-1.5069,.858;1.9862,-.7509,.7767;1.7862,-2.2062,1.3506;.7776,1.4154,-1.3073;.0069,1.7398,-.7991;.5021,.548,-1.6466;-1.422,1.8864,.3251;-1.2505,1.224,1.0408;-1.6957,2.7031,.752; 1.3848131 0.9837804 0.9096020 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.15D-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 1.22509877e+00 -9.41149153e-01 -3.59858653e-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 -0.001260515 0.003853301 0.003530084 -0.000195250 -0.000285840 -0.003464625 0.001454277 -0.002925381 -0.000347048 0.000712316 0.001380154 -0.000331293 0.000734415 0.000951952 0.001939447 -0.002680035 -0.000527448 -0.001718872 -0.001489237 -0.003288401 0.001662354 0.002199695 0.000671019 -0.003113062 0.002003142 -0.002431527 -0.002396546 0.000196597 0.003907563 0.001638067 -0.000286895 -0.001051062 0.001484952 0.003641737 0.000225219 -0.000992401 -0.003589175 0.002170871 0.002148301 0.001319900 -0.001093806 -0.000204620 0.000504702 -0.003497120 -0.000714470 0.001669234 0.000380122 0.000876479 -0.001190002 0.001074175 0.000637906 -0.002970603 -0.000537967 -0.003210390 -0.000643968 0.001572790 -0.002757043 -0.000472538 -0.002039661 0.001558112 0.000342201 0.001491049 0.003774667 0.003907563 0.001993062 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322567721911 -535.322568307322 -0.000000585411 -535.322568292135 0.000000015187 -535.322568323924 -0.000000031790 -535.322568324101 -0.000000000177 -535.322568324124 -0.000000000022 -535.322568324111 0.000000000012 -535.322568324 7 5.336079781176e+02 -2.055716150888e+03 5.920795146984e+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) PT5137.500S Mon Apr 24 10:21:43 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 -0.698846 0.294325 0.382194 0.416942 -0.653758 0.341803 -0.612531 0.365143 0.352140 0.270362 -0.692820 0.272973 -0.760028 0.419883 0.309884 -0.656800 0.395490 0.302217 -0.718160 0.388981 0.280606 -0.00000 -19.15301 -19.15237 -19.13116 -19.13101 -19.11600 -19.11209 -19.11189 -1.04813 -1.03615 -1.02450 -1.01967 -1.00501 -0.99937 -0.99508 -0.57665 -0.56335 -0.54945 -0.54160 -0.52876 -0.52260 -0.51942 -0.45194 -0.43165 -0.41936 -0.40109 -0.39206 -0.38591 -0.36502 -0.35125 -0.34590 -0.33094 -0.32878 -0.31850 -0.31322 -0.30053 -0.00993 0.02614 0.02895 0.04109 0.07398 0.08586 0.09522 0.10540 0.11176 0.12552 0.12947 0.13738 0.15281 0.15787 0.16249 0.17017 0.18131 0.18990 0.19443 0.20170 0.21002 0.21479 0.22234 0.23609 0.24400 0.24748 0.24932 0.25283 0.25706 0.26025 0.26766 0.27469 0.28326 0.28686 0.30350 0.31576 0.35107 0.39278 0.41252 0.43419 0.44461 0.45847 0.49427 0.51064 0.51545 0.52737 0.53335 0.54434 0.55637 0.56689 0.59607 0.60202 0.60665 0.62381 0.64176 0.65882 0.89408 0.92164 0.93805 0.95163 0.96492 0.96943 0.98140 1.00257 1.00531 1.01511 1.01799 1.03512 1.04691 1.05133 1.06122 1.06339 1.07096 1.07550 1.08468 1.11060 1.13027 1.21268 1.24995 1.25416 1.26174 1.27987 1.28738 1.30673 1.31934 1.33723 1.34327 1.36542 1.37972 1.40835 1.41110 1.42412 1.44398 1.46286 1.46808 1.49613 1.52730 1.54627 1.57217 1.59452 1.59974 1.61203 1.64219 1.65106 1.70569 1.71844 1.74218 1.75126 1.76332 1.78447 1.83182 1.83724 2.00678 2.01826 2.02270 2.03175 2.07516 2.17025 2.19384 2.24920 2.26978 2.29694 2.30149 2.30760 2.38676 2.39592 2.46069 2.48148 2.48212 2.50175 2.57937 2.63830 2.64361 2.65989 2.66927 2.69766 2.71245 2.76348 2.82009 2.82817 3.05116 3.06569 3.06982 3.09449 3.11130 3.12019 3.12642 3.13417 3.14289 3.15244 3.17258 3.17958 3.21435 3.22974 3.28116 3.30197 3.30797 3.32357 3.33503 3.35568 3.37309 3.66218 3.67921 3.68956 3.69398 3.72430 3.75047 3.77441 3.87831 3.89461 3.89888 3.90583 3.91961 3.92830 3.94357 4.96073 4.97761 4.98783 5.01077 5.02000 5.04028 5.07070 5.34550 5.37154 5.38825 5.39251 5.41578 5.45256 5.48565 5.62343 5.62656 5.65145 5.65239 5.67211 5.69639 5.71170 49.85956 49.88320 49.89726 49.91032 49.91580 49.94065 49.94435 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 -0.701061 0.300875 0.370561 0.402273 -0.640265 0.323983 -0.620237 0.355541 0.352870 0.295830 -0.687980 0.281387 -0.733510 0.399114 0.312813 -0.653671 0.385536 0.312738 -0.728334 0.380260 0.291277 -0.00000 1.45376020e+00 -6.19830917e-01 -3.48030734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6951 -1.5755 -0.8846 4.1132 -45.5258 -37.8111 -49.5458 -11.0586 0.4207 4.7088 -1.2316 6.4831 -5.2516 -11.0586 0.4207 4.7088 63.2314 -6.5155 -19.9046 2.6988 16.0462 3.5948 7.0837 -18.4005 9.8403 -7.0349 -753.1961 -400.1919 -426.4293 -33.1187 -24.4694 -75.3476 37.8195 23.9352 39.0736 -196.5568 -219.6215 -120.0645 -17.4525 -3.0891 -34.1528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3225683 1.492E-9 1.958E-5 -5.7350465,0.1492478,5.5857987,-3.7863811,-1.1154132,7.2091734 C01 [X(H14O7)] 1.0802141 -0.5579614 -1.0679658 0.000039857 -0.000001458 -0.000014599 0.000004256 -0.000007317 0.000014312 -0.000018817 0.000007652 -0.000009845 0.000019719 -0.000000206 -0.000009293 0.000017790 -0.000045777 -0.000037456 -0.000003636 0.000059717 0.000022014 -0.000000636 0.000013914 -0.000014404 -0.000031841 -0.000018374 0.000028498 -0.000000757 0.000014828 0.000023667 0.000010722 -0.000024740 -0.000001800 -0.000018822 0.000011281 0.000006890 -0.000015398 -0.000002423 -0.000002257 0.000002460 0.000024133 -0.000018139 0.000008632 -0.000029030 0.000008088 0.000004559 0.000017361 0.000007679 -0.000000797 -0.000036819 -0.000003847 0.000004776 0.000011120 -0.000026524 -0.000005777 0.000021178 0.000027033 -0.000009661 -0.000028681 -0.000011487 -0.000009563 0.000028660 0.000019704 0.000002933 -0.000015021 -0.000008234 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:-.5575,.0846,-2.0097;-.6209,.0282,-2.9677;-.153,-.7537,-1.6981;2.3108,.4061,-.1241;-1.0284,-1.2009,1.5078;-1.7919,-.9234,.966;-2.6579,.446,-.0923;-2.085,.4226,-.8769;-.4079,-1.5943,.8719;-2.3005,1.1645,.4479;2.7895,-.4621,-.058;3.6601,-.3368,-.4444;.7108,-1.9739,-.6909;1.587,-1.5549,-.4817;.8726,-2.9015,-.8862;1.1957,1.6578,-.3326;.6392,1.7318,.4688;.5885,1.3549,-1.0275;-.558,1.4308,1.8116;-.6164,.445,1.8829;-.4712,1.7767,2.7044; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF47 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:-.5575,.0846,-2.0097;-.6209,.0282,-2.9677;-.153,-.7537,-1.6981;2.3108,.4061,-.1241;-1.0284,-1.2009,1.5078;-1.7919,-.9234,.966;-2.6579,.446,-.0923;-2.085,.4226,-.8769;-.4079,-1.5943,.8719;-2.3005,1.1645,.4479;2.7895,-.4621,-.058;3.6601,-.3368,-.4444;.7108,-1.9739,-.6909;1.587,-1.5549,-.4817;.8726,-2.9015,-.8862;1.1957,1.6578,-.3326;.6392,1.7318,.4688;.5885,1.3549,-1.0275;-.558,1.4308,1.8116;-.6164,.445,1.8829;-.4712,1.7767,2.7044; Optimization 7H2O-solo/ CONF47 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/CONF47/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 16 6 9 20 7 8 10 12 14 14 15 17 18 19 20 21 0.9618 0.9816 1.9315 1.8026 0.9936 1.6892 0.9765 0.9716 1.7376 1.9352 0.9718 0.9674 0.9607 1.6793 0.9934 0.9617 0.9785 0.9712 1.824 0.9901 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 6 6 9 5 6 6 8 1 4 4 12 3 3 14 4 4 17 17 17 20 1 1 1 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 20 20 7 8 10 10 7 12 14 14 14 15 15 17 18 18 20 21 21 107.0511 122.8403 106.8077 104.5536 92.0582 111.9207 148.6961 99.2454 93.1473 104.5261 160.7289 107.211 101.937 129.2193 104.7615 128.3194 107.527 109.2917 105.6634 104.7184 104.8299 124.3996 107.2625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 11 11 16 5 1 11 11 16 5 3 4 14 17 20 3 4 14 17 20 13 16 13 19 19 13 16 13 19 19 6 3 18 3 1 6 3 18 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.6369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2805 164.79 164.8263 163.7276 195.2317 176.4681 186.3872 176.7947 168.733 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 8 8 2 3 6 6 9 9 4 4 12 12 12 12 14 14 9 20 5 5 6 10 4 4 18 18 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 5 5 6 6 7 7 16 16 16 16 13 13 13 13 8 8 19 19 19 19 13 13 13 13 16 16 16 16 6 6 7 7 8 8 19 19 19 19 14 15 14 15 7 7 17 21 17 21 3 15 3 15 17 18 17 18 7 7 8 10 1 1 20 21 20 21 103.5513 -24.9479 -118.6168 112.8839 156.7654 32.7412 -94.2848 126.3547 9.5844 -129.7761 27.8736 168.4454 -92.8856 47.6861 -144.5693 105.4924 79.5752 -30.3631 -89.9589 23.3245 72.1547 -33.1206 -18.6556 77.0628 -37.6119 84.4898 70.9375 -166.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00099 0.00157 0.00176 0.00223 0.00391 0.00452 0.00566 0.00592 0.00717 0.00829 0.00924 0.01035 0.01136 0.01238 0.01381 0.01399 0.01583 0.01650 0.01746 0.01936 0.02005 0.02106 0.02182 0.02324 0.02471 0.02640 0.03006 0.03124 0.03513 0.03767 0.04259 0.05928 0.06466 0.06949 0.08061 0.08328 0.08802 0.09452 0.11059 0.12167 0.35574 0.37059 0.42730 0.43653 0.46375 0.46938 0.47669 0.49006 0.49160 0.49862 0.51467 0.52714 0.54166 0.54230 0.54387 0.54490 Angle between quadratic step and forces= 75.61 degrees. 1 2 3 0.00103167 0.00000525 0.00000000 0.00000549 0.00000065 0.00000065 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 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 1.81757 1.85498 3.65003 3.40644 1.87770 3.19218 1.84535 1.83615 3.28361 3.65705 1.83638 1.82814 1.81538 3.17342 1.87731 1.81731 1.84906 1.83538 3.44695 1.87107 1.81668 1.86839 2.14397 1.86415 1.82481 1.60672 1.95339 2.59524 1.73216 1.62573 1.82432 2.80525 1.87118 1.77914 2.25530 1.82843 2.23960 1.87670 1.90750 1.84417 1.82768 1.82963 2.17118 1.87208 2.97818 2.91960 2.87613 2.87676 2.85759 3.40744 3.07995 3.25307 3.08565 2.94495 1.80731 -0.43542 -2.07025 1.97020 2.73607 0.57144 -1.64558 2.20531 0.16728 -2.26502 0.48649 2.93993 -1.62116 0.83228 -2.52321 1.84119 1.38885 -0.52994 -1.57008 0.40709 1.25934 -0.57806 -0.32560 1.34500 -0.65645 1.47463 1.23809 -2.91402 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00004 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00276 -0.00056 -0.00003 -0.00023 0.00006 -0.00005 0.00023 -0.00164 -0.00010 0.00003 -0.00001 -0.00039 0.00002 -0.00003 -0.00010 -0.00002 0.00104 -0.00006 -0.00001 -0.00010 0.00036 -0.00107 0.00011 -0.00126 -0.00059 0.00164 0.00066 -0.00146 -0.00010 -0.00092 -0.00009 -0.00029 -0.00132 0.00097 0.00024 -0.00003 0.00034 0.00086 -0.00014 0.00042 -0.00029 -0.00009 -0.00005 0.00003 -0.00056 -0.00075 -0.00121 0.00011 -0.00058 -0.00020 -0.00022 -0.00054 -0.00034 -0.00183 -0.00080 -0.00230 0.00703 0.00794 -0.00085 -0.00119 -0.00136 -0.00170 -0.00059 0.00054 0.00105 0.00218 -0.00104 -0.00133 0.00078 0.00049 0.00285 0.00187 -0.00025 0.00005 -0.00711 -0.00849 0.00114 0.00129 0.00195 0.00210 -0.00003 -0.00003 0.00276 -0.00056 -0.00003 -0.00023 0.00006 -0.00005 0.00023 -0.00164 -0.00010 0.00003 -0.00001 -0.00039 0.00002 -0.00003 -0.00010 -0.00002 0.00104 -0.00006 -0.00001 -0.00010 0.00036 -0.00108 0.00011 -0.00126 -0.00059 0.00164 0.00065 -0.00146 -0.00009 -0.00092 -0.00009 -0.00029 -0.00132 0.00097 0.00024 -0.00003 0.00034 0.00086 -0.00014 0.00042 -0.00029 -0.00009 -0.00005 0.00003 -0.00056 -0.00074 -0.00121 0.00011 -0.00058 -0.00020 -0.00022 -0.00054 -0.00034 -0.00183 -0.00080 -0.00230 0.00703 0.00794 -0.00084 -0.00119 -0.00136 -0.00170 -0.00059 0.00054 0.00105 0.00218 -0.00104 -0.00133 0.00079 0.00049 0.00285 0.00188 -0.00025 0.00005 -0.00711 -0.00849 0.00114 0.00129 0.00195 0.00210 1.81754 1.85495 3.65279 3.40588 1.87768 3.19194 1.84541 1.83610 3.28385 3.65541 1.83628 1.82817 1.81537 3.17303 1.87734 1.81728 1.84896 1.83536 3.44800 1.87101 1.81667 1.86830 2.14432 1.86307 1.82491 1.60546 1.95280 2.59688 1.73281 1.62426 1.82423 2.80432 1.87110 1.77885 2.25398 1.82940 2.23983 1.87667 1.90784 1.84504 1.82754 1.83005 2.17090 1.87200 2.97812 2.91963 2.87556 2.87602 2.85638 3.40754 3.07937 3.25287 3.08543 2.94440 1.80697 -0.43726 -2.07106 1.96790 2.74310 0.57938 -1.64642 2.20411 0.16592 -2.26672 0.48590 2.94047 -1.62011 0.83446 -2.52425 1.83986 1.38963 -0.52945 -1.56723 0.40896 1.25909 -0.57801 -0.33271 1.33651 -0.65531 1.47592 1.24004 -2.91191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.003241 0.001033 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.655868e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.7247335523 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) -0.0186438040 0.000000 0.961814 0.000000 0.981613 1.562797 0.000000 3.447587 4.101735 3.145289 0.000000 3.774530 4.659082 3.353205 4.049188 0.000000 3.375588 4.213177 3.132449 4.448410 0.976515 0.000000 2.866829 3.548516 3.208198 4.968988 2.815677 1.935229 0.000000 1.931512 2.582779 2.406407 4.459813 3.072285 2.300812 0.971771 0.000000 3.338375 4.173798 2.715952 3.519232 0.971649 1.540954 3.186704 3.152585 0.000000 3.200577 3.972216 3.591174 4.708107 2.887419 2.210557 0.967408 1.533561 3.372375 0.000000 3.912864 4.509795 3.381312 0.993638 4.192132 4.717099 5.522715 5.021365 3.517103 5.367482 0.000000 4.518359 4.982724 4.035452 1.573232 5.151636 5.661940 6.376030 5.811151 4.456700 6.211145 0.960656 0.000000 2.754154 3.311469 1.802613 2.923295 2.907993 3.180012 4.190754 3.687044 1.959050 4.496037 2.647102 3.382141 0.000000 3.101863 3.682562 2.269114 2.120762 3.305096 3.729848 4.708979 4.189290 2.411093 4.834465 1.679302 2.404783 0.993430 0.000000 3.496348 3.891831 2.514752 3.686417 3.498153 3.800454 4.929572 4.449413 2.537622 5.327391 3.211130 3.813504 0.961679 1.577072 0.000000 2.891530 3.591619 3.081983 1.689226 4.062710 4.156259 4.046787 3.547493 3.820739 3.616018 2.666333 3.172365 3.681335 3.239864 4.604097 0.000000 3.207519 4.037365 3.391268 2.214284 3.530024 3.634215 3.583198 3.308499 3.510206 2.994002 3.116763 3.773389 3.883538 3.550245 4.832996 0.978479 0.000000 1.972699 2.643390 2.333617 2.163954 3.946447 3.851123 3.498570 2.835385 3.646697 3.249478 3.014294 3.554793 3.348016 3.124439 4.268239 0.971242 1.543902 0.000000 4.051469 4.981316 4.153804 3.609342 2.690622 2.789200 3.000691 3.252057 3.171228 2.228614 4.276054 5.099669 4.411835 4.333040 5.300372 2.779355 1.824050 3.062839 0.000000 3.909616 4.868462 3.804558 3.549383 1.737614 2.023553 2.840581 3.126213 2.285608 2.326590 4.023689 4.931098 3.773120 3.800773 4.591714 3.108519 2.287360 3.278734 0.990126 0.000000 5.009255 5.937377 5.087795 4.197416 3.257047 3.472255 3.791275 4.154875 3.837357 2.968621 4.824415 5.607945 5.195340 5.048474 6.048438 3.466390 2.496539 3.902276 0.961344 1.571451 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:.0584,-1.3727,-1.5725;.3007,-2.0196,-2.2418;.5474,-1.6079,-.7545;2.0551,1.1054,-.2465;-1.1058,-.3041,1.8553;-1.7163,-.7363,1.2275;-2.5397,-.7659,-.5236;-1.7716,-1.0385,-1.0527;-.2458,-.7243,1.6881;-2.5519,.199,-.5928;2.6934,.7287,.4154;3.5792,.9164,.0947;1.3468,-1.5069,.858;1.9862,-.7509,.7767;1.7862,-2.2062,1.3506;.7776,1.4154,-1.3073;.0069,1.7398,-.7991;.5021,.548,-1.6466;-1.422,1.8864,.3251;-1.2505,1.224,1.0408;-1.6957,2.7031,.752; 1.3848131 0.9837804 0.9096020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.15D-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 -535.322568324126 -535.322568324 1 5.336079808980e+02 -2.055716152749e+03 5.920795137787e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413067993. 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= 3.03D+01 1.22D+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= 1.63D+00 2.29D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.38D-02 1.40D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.69D-05 7.16D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.69D-08 2.31D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.37D-11 5.35D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.01D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.820 -1.126 61.890 1.143 -0.071 58.437 72.601 -2.053 73.392 0.991 0.191 69.420 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1822.500S Mon Apr 24 10:25:32 2023 -19.15301 -19.15237 -19.13116 -19.13101 -19.11600 -19.11209 -19.11189 -1.04813 -1.03615 -1.02450 -1.01967 -1.00501 -0.99937 -0.99508 -0.57665 -0.56335 -0.54945 -0.54160 -0.52876 -0.52260 -0.51942 -0.45194 -0.43165 -0.41936 -0.40109 -0.39206 -0.38591 -0.36502 -0.35125 -0.34590 -0.33094 -0.32878 -0.31850 -0.31322 -0.30053 -0.00993 0.02614 0.02895 0.04109 0.07398 0.08586 0.09522 0.10540 0.11176 0.12552 0.12947 0.13738 0.15281 0.15787 0.16249 0.17017 0.18131 0.18990 0.19443 0.20170 0.21002 0.21479 0.22234 0.23609 0.24400 0.24748 0.24932 0.25283 0.25706 0.26025 0.26766 0.27469 0.28326 0.28686 0.30350 0.31576 0.35107 0.39278 0.41252 0.43419 0.44461 0.45847 0.49427 0.51064 0.51545 0.52737 0.53335 0.54434 0.55637 0.56689 0.59607 0.60202 0.60665 0.62381 0.64176 0.65882 0.89408 0.92164 0.93805 0.95163 0.96492 0.96943 0.98140 1.00257 1.00531 1.01511 1.01799 1.03512 1.04691 1.05133 1.06122 1.06339 1.07096 1.07550 1.08468 1.11060 1.13027 1.21268 1.24995 1.25416 1.26174 1.27987 1.28738 1.30673 1.31934 1.33723 1.34327 1.36542 1.37972 1.40835 1.41110 1.42412 1.44398 1.46286 1.46808 1.49613 1.52730 1.54627 1.57217 1.59452 1.59974 1.61203 1.64219 1.65106 1.70569 1.71844 1.74218 1.75126 1.76332 1.78447 1.83182 1.83724 2.00678 2.01826 2.02270 2.03175 2.07516 2.17025 2.19384 2.24920 2.26978 2.29694 2.30149 2.30760 2.38676 2.39592 2.46069 2.48148 2.48212 2.50175 2.57937 2.63830 2.64361 2.65989 2.66927 2.69766 2.71245 2.76348 2.82009 2.82817 3.05116 3.06569 3.06982 3.09449 3.11130 3.12019 3.12642 3.13417 3.14289 3.15244 3.17258 3.17957 3.21435 3.22974 3.28116 3.30197 3.30797 3.32357 3.33503 3.35568 3.37309 3.66218 3.67921 3.68956 3.69398 3.72430 3.75047 3.77441 3.87831 3.89461 3.89888 3.90583 3.91961 3.92830 3.94357 4.96073 4.97761 4.98783 5.01077 5.02000 5.04028 5.07070 5.34550 5.37154 5.38825 5.39251 5.41578 5.45256 5.48565 5.62343 5.62656 5.65145 5.65239 5.67211 5.69639 5.71170 49.85956 49.88320 49.89726 49.91032 49.91580 49.94065 49.94435 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 -0.701061 0.300875 0.370561 0.402273 -0.640265 0.323983 -0.620237 0.355541 0.352870 0.295830 -0.687980 0.281388 -0.733510 0.399114 0.312813 -0.653671 0.385536 0.312738 -0.728334 0.380260 0.291277 -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 -0.029625 0.036588 0.031133 -0.004319 -0.021583 0.044602 -0.056797 -0.00000 1.45376034e+00 -6.19830967e-01 -3.48030728e-01 6.38195274e+01 -1.12557372e+00 6.18901264e+01 1.14269708e+00 -7.07674331e-02 5.84374726e+01 -7.2517 -4.4115 -0.0003 -0.0002 0.0012 3.3746 56.5095 61.8668 77.2785 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 56.5074 61.8658 77.2783 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20 0.430674e+00 -0.365852 -0.842405 21 0.401673e+00 -0.396127 -0.912117 22 0.373770e+00 -0.427395 -0.984114 23 0.341630e+00 -0.466444 -1.074027 24 0.321668e+00 -0.492592 -1.134235 25 0.304836e+00 -0.515934 -1.187982 26 0.289392e+00 -0.538513 -1.239972 27 0.248180e+00 -0.605233 -1.393600 0.464801e+06 5.667267 13.049364 1 0.418991e+01 0.622204 1.432678 2 0.387442e+01 0.588207 1.354396 3 0.321254e+01 0.506849 1.167062 4 0.316812e+01 0.500802 1.153138 5 0.265312e+01 0.423757 0.975738 6 0.246334e+01 0.391524 0.901517 7 0.185558e+01 0.268479 0.618195 8 0.176182e+01 0.245962 0.566348 9 0.163407e+01 0.213271 0.491074 10 0.156634e+01 0.194886 0.448741 11 0.155245e+01 0.191017 0.439834 12 0.149564e+01 0.174827 0.402553 13 0.145427e+01 0.162646 0.374506 14 0.140942e+01 0.149041 0.343179 15 0.136909e+01 0.136431 0.314143 16 0.134211e+01 0.127787 0.294241 17 0.130227e+01 0.114703 0.264113 18 0.127756e+01 0.106383 0.244956 19 0.127215e+01 0.104539 0.240711 20 0.115991e+01 0.064424 0.148341 21 0.114136e+01 0.057422 0.132219 22 0.112426e+01 0.050868 0.117128 23 0.110557e+01 0.043585 0.100358 24 0.109453e+01 0.039229 0.090328 25 0.108560e+01 0.035669 0.082131 26 0.107771e+01 0.032502 0.074838 27 0.105821e+01 0.024570 0.056575 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.779646e+06 5.891898 13.566596 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6951 -1.5755 -0.8846 4.1132 -45.5258 -37.8111 -49.5458 -11.0586 0.4207 4.7088 -1.2316 6.4831 -5.2516 -11.0586 0.4207 4.7088 63.2314 -6.5155 -19.9046 2.6988 16.0462 3.5948 7.0837 -18.4005 9.8403 -7.0349 -753.1960 -400.1919 -426.4293 -33.1187 -24.4694 -75.3476 37.8195 23.9352 39.0736 -196.5568 -219.6215 -120.0644 -17.4525 -3.0891 -34.1528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3225683 9.994E-10 1.958E-5 0.17678 0.1933472 -535.1292211 -535.1282769 -535.1877577 -5.7350472,0.1492475,5.5857997,-3.7863803,-1.1154138,7.2091736 C01 [X(H14O7)] 1.0802142 -0.5579615 -1.0679659 -0.8035081 0.0168824 -0.0600747 0.0334625 -0.7041826 0.110745 -0.0568824 0.0753543 -0.6361215 0.3186423 0.0225635 0.0315733 0.0171005 0.2731113 -0.083161 0.01173 -0.0327048 0.2267585 0.4160674 -0.155876 0.1343588 -0.173086 0.5206143 -0.207294 0.140018 -0.2061474 0.3668369 0.6113153 -0.3788649 0.0341361 -0.4092047 0.6578606 0.0064422 0.0579252 -0.0012077 0.2773608 -0.7421834 0.034068 0.0212419 0.0138172 -0.9702624 0.0032522 0.0123069 0.0039899 -0.6188379 0.4258106 -0.0946995 0.0984227 -0.1036922 0.4464243 -0.147935 0.0724993 -0.1307213 0.3306014 -0.7037547 0.1721683 -0.0396625 0.2139824 -0.627955 0.0620195 -0.0542901 0.0395347 -0.7494832 0.4280352 -0.0786733 -0.102636 -0.1104942 0.2712847 0.0575212 -0.1328968 0.0360229 0.4475084 0.4276461 -0.0725924 -0.1752374 -0.0653174 0.3308671 0.0473453 -0.1402816 0.0380782 0.3919983 0.3467398 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0.3211626 -0.012704 -0.0122683 -0.0165763 0.2998003 0.0523728 -0.0089286 -0.0158896 0.1807306 62.8281851|-1.6369586|61.2758638|-0.4402135|2.2784933|60.0430776 0.000039848 -0.000001440 -0.000014594 0.000004254 -0.000007314 0.000014295 -0.000018805 0.000007631 -0.000009828 0.000019698 -0.000000184 -0.000009297 0.000017791 -0.000045769 -0.000037469 -0.000003626 0.000059708 0.000022021 -0.000000654 0.000013909 -0.000014404 -0.000031828 -0.000018377 0.000028485 -0.000000767 0.000014832 0.000023675 0.000010730 -0.000024732 -0.000001790 -0.000018820 0.000011263 0.000006904 -0.000015383 -0.000002423 -0.000002265 0.000002469 0.000024134 -0.000018139 0.000008621 -0.000029037 0.000008082 0.000004559 0.000017369 0.000007679 -0.000000793 -0.000036825 -0.000003850 0.000004776 0.000011119 -0.000026523 -0.000005776 0.000021179 0.000027035 -0.000009660 -0.000028669 -0.000011492 -0.000009565 0.000028641 0.000019700 0.000002933 -0.000015016 -0.000008227 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:-.5575,.0846,-2.0097;-.6209,.0282,-2.9677;-.153,-.7537,-1.6981;2.3108,.4061,-.1241;-1.0284,-1.2009,1.5078;-1.7919,-.9234,.966;-2.6579,.446,-.0923;-2.085,.4226,-.8769;-.4079,-1.5943,.8719;-2.3005,1.1645,.4479;2.7895,-.4621,-.058;3.6601,-.3368,-.4444;.7108,-1.9739,-.6909;1.587,-1.5549,-.4817;.8726,-2.9015,-.8862;1.1957,1.6578,-.3326;.6392,1.7318,.4688;.5885,1.3549,-1.0275;-.558,1.4308,1.8116;-.6164,.445,1.8829;-.4712,1.7767,2.7044; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5575,.0846,-2.0097;-.6209,.0282,-2.9677;-.153,-.7537,-1.6981;2.3108,.4061,-.1241;-1.0284,-1.2009,1.5078;-1.7919,-.9234,.966;-2.6579,.446,-.0923;-2.085,.4226,-.8769;-.4079,-1.5943,.8719;-2.3005,1.1645,.4479;2.7895,-.4621,-.058;3.6601,-.3368,-.4444;.7108,-1.9739,-.6909;1.587,-1.5549,-.4817;.8726,-2.9015,-.8862;1.1957,1.6578,-.3326;.6392,1.7318,.4688;.5885,1.3549,-1.0275;-.558,1.4308,1.8116;-.6164,.445,1.8829;-.4712,1.7767,2.7044; 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/ CONF47 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.7247335523 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) -0.0186438040 0.000000 0.961814 0.000000 0.981613 1.562797 0.000000 3.447587 4.101735 3.145289 0.000000 3.774530 4.659082 3.353205 4.049188 0.000000 3.375588 4.213177 3.132449 4.448410 0.976515 0.000000 2.866829 3.548516 3.208198 4.968988 2.815677 1.935229 0.000000 1.931512 2.582779 2.406407 4.459813 3.072285 2.300812 0.971771 0.000000 3.338375 4.173798 2.715952 3.519232 0.971649 1.540954 3.186704 3.152585 0.000000 3.200577 3.972216 3.591174 4.708107 2.887419 2.210557 0.967408 1.533561 3.372375 0.000000 3.912864 4.509795 3.381312 0.993638 4.192132 4.717099 5.522715 5.021365 3.517103 5.367482 0.000000 4.518359 4.982724 4.035452 1.573232 5.151636 5.661940 6.376030 5.811151 4.456700 6.211145 0.960656 0.000000 2.754154 3.311469 1.802613 2.923295 2.907993 3.180012 4.190754 3.687044 1.959050 4.496037 2.647102 3.382141 0.000000 3.101863 3.682562 2.269114 2.120762 3.305096 3.729848 4.708979 4.189290 2.411093 4.834465 1.679302 2.404783 0.993430 0.000000 3.496348 3.891831 2.514752 3.686417 3.498153 3.800454 4.929572 4.449413 2.537622 5.327391 3.211130 3.813504 0.961679 1.577072 0.000000 2.891530 3.591619 3.081983 1.689226 4.062710 4.156259 4.046787 3.547493 3.820739 3.616018 2.666333 3.172365 3.681335 3.239864 4.604097 0.000000 3.207519 4.037365 3.391268 2.214284 3.530024 3.634215 3.583198 3.308499 3.510206 2.994002 3.116763 3.773389 3.883538 3.550245 4.832996 0.978479 0.000000 1.972699 2.643390 2.333617 2.163954 3.946447 3.851123 3.498570 2.835385 3.646697 3.249478 3.014294 3.554793 3.348016 3.124439 4.268239 0.971242 1.543902 0.000000 4.051469 4.981316 4.153804 3.609342 2.690622 2.789200 3.000691 3.252057 3.171228 2.228614 4.276054 5.099669 4.411835 4.333040 5.300372 2.779355 1.824050 3.062839 0.000000 3.909616 4.868462 3.804558 3.549383 1.737614 2.023553 2.840581 3.126213 2.285608 2.326590 4.023689 4.931098 3.773120 3.800773 4.591714 3.108519 2.287360 3.278734 0.990126 0.000000 5.009255 5.937377 5.087795 4.197416 3.257047 3.472255 3.791275 4.154875 3.837357 2.968621 4.824415 5.607945 5.195340 5.048474 6.048438 3.466390 2.496539 3.902276 0.961344 1.571451 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:.0584,-1.3727,-1.5725;.3007,-2.0196,-2.2418;.5474,-1.6079,-.7545;2.0551,1.1054,-.2465;-1.1058,-.3041,1.8553;-1.7163,-.7363,1.2275;-2.5397,-.7659,-.5236;-1.7716,-1.0385,-1.0527;-.2458,-.7243,1.6881;-2.5519,.199,-.5928;2.6934,.7287,.4154;3.5792,.9164,.0947;1.3468,-1.5069,.858;1.9862,-.7509,.7767;1.7862,-2.2062,1.3506;.7776,1.4154,-1.3073;.0069,1.7398,-.7991;.5021,.548,-1.6466;-1.422,1.8864,.3251;-1.2505,1.224,1.0408;-1.6957,2.7031,.752; 1.3848131 0.9837804 0.9096020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.15D-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 -535.322568324115 -535.322568324 1 5.336079766362e+02 -2.055716151586e+03 5.920795168775e+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. PT27.500S Mon Apr 24 10:25:36 2023 -19.15300 -19.15237 -19.13116 -19.13101 -19.11600 -19.11209 -19.11189 -1.04813 -1.03615 -1.02450 -1.01967 -1.00501 -0.99937 -0.99508 -0.57665 -0.56335 -0.54945 -0.54160 -0.52876 -0.52260 -0.51942 -0.45194 -0.43165 -0.41936 -0.40109 -0.39206 -0.38591 -0.36502 -0.35125 -0.34590 -0.33094 -0.32878 -0.31850 -0.31322 -0.30053 -0.00993 0.02614 0.02895 0.04109 0.07398 0.08586 0.09522 0.10540 0.11176 0.12552 0.12947 0.13738 0.15281 0.15787 0.16249 0.17017 0.18131 0.18990 0.19443 0.20170 0.21002 0.21479 0.22234 0.23609 0.24400 0.24748 0.24932 0.25283 0.25706 0.26025 0.26766 0.27469 0.28326 0.28686 0.30350 0.31576 0.35107 0.39278 0.41252 0.43419 0.44461 0.45847 0.49427 0.51064 0.51545 0.52737 0.53335 0.54434 0.55637 0.56689 0.59607 0.60202 0.60665 0.62381 0.64176 0.65882 0.89408 0.92164 0.93805 0.95163 0.96492 0.96943 0.98140 1.00257 1.00531 1.01511 1.01799 1.03512 1.04691 1.05133 1.06122 1.06339 1.07096 1.07550 1.08468 1.11060 1.13027 1.21268 1.24995 1.25416 1.26174 1.27987 1.28738 1.30673 1.31934 1.33723 1.34327 1.36542 1.37972 1.40835 1.41110 1.42412 1.44398 1.46286 1.46808 1.49613 1.52730 1.54627 1.57217 1.59452 1.59974 1.61203 1.64219 1.65106 1.70569 1.71844 1.74218 1.75126 1.76332 1.78447 1.83182 1.83724 2.00678 2.01826 2.02270 2.03175 2.07516 2.17025 2.19384 2.24920 2.26978 2.29694 2.30149 2.30760 2.38676 2.39592 2.46069 2.48148 2.48212 2.50175 2.57937 2.63830 2.64361 2.65989 2.66927 2.69766 2.71245 2.76348 2.82009 2.82817 3.05116 3.06569 3.06982 3.09449 3.11130 3.12019 3.12642 3.13417 3.14289 3.15244 3.17258 3.17958 3.21435 3.22974 3.28116 3.30197 3.30797 3.32357 3.33503 3.35568 3.37309 3.66218 3.67921 3.68956 3.69398 3.72430 3.75047 3.77441 3.87831 3.89461 3.89888 3.90583 3.91961 3.92830 3.94357 4.96073 4.97761 4.98783 5.01077 5.02000 5.04028 5.07070 5.34550 5.37154 5.38825 5.39251 5.41578 5.45256 5.48565 5.62343 5.62656 5.65145 5.65239 5.67211 5.69639 5.71170 49.85956 49.88320 49.89726 49.91032 49.91580 49.94065 49.94435 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 -0.701061 0.300875 0.370561 0.402273 -0.640265 0.323983 -0.620237 0.355541 0.352870 0.295830 -0.687980 0.281387 -0.733510 0.399114 0.312813 -0.653671 0.385536 0.312738 -0.728334 0.380260 0.291277 -0.00000 3.6951 -1.5755 -0.8846 4.1132 -45.5258 -37.8111 -49.5458 -11.0586 0.4207 4.7088 -1.2316 6.4831 -5.2516 -11.0586 0.4207 4.7088 63.2314 -6.5155 -19.9046 2.6988 16.0462 3.5948 7.0837 -18.4005 9.8403 -7.0349 -753.1961 -400.1920 -426.4293 -33.1187 -24.4694 -75.3476 37.8195 23.9352 39.0736 -196.5568 -219.6215 -120.0645 -17.4525 -3.0891 -34.1528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3225683 RMSD=1.656e-09 Dipole=1.080214,-0.5579614,-1.0679658 Quadrupole=-5.7350461,0.1492479,5.5857982,-3.7863817,-1.1154127,7.2091733 PG=C01 [X(H14O7)] 0 -0.5574798355 0.0846453311 -2.0096711897 0 -0.6209365724 0.0281591198 -2.9677260045 0 -0.152962468 -0.7537073913 -1.6980727909 0 2.3108204665 0.406143591 -0.1241083325 0 -1.0283551169 -1.200929717 1.5078065448 0 -1.7919032853 -0.9233890798 0.9660063961 0 -2.6579057262 0.4459772907 -0.0922872493 0 -2.0849772595 0.4226072398 -0.8768549732 0 -0.4078570089 -1.5942852535 0.8719178365 0 -2.3004629699 1.1645444962 0.447873037 0 2.7895408509 -0.4620561502 -0.057985904 0 3.6600885921 -0.336788583 -0.4443996342 0 0.7108376855 -1.9738747274 -0.6908720625 0 1.5869950425 -1.5549297839 -0.4817386972 0 0.8726405642 -2.9014992234 -0.8862178207 0 1.1957063947 1.6577590782 -0.3325911158 0 0.6392413459 1.7317717289 0.4688382465 0 0.588502432 1.3549271051 -1.0275058487 0 -0.5580451109 1.430790318 1.8116235338 0 -0.6164124795 0.4449563105 1.8828597565 0 -0.4711980331 1.7766799278 2.7043723928 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:-.5575,.0846,-2.0097;-.6209,.0282,-2.9677;-.153,-.7537,-1.6981;2.3108,.4061,-.1241;-1.0284,-1.2009,1.5078;-1.7919,-.9234,.966;-2.6579,.446,-.0923;-2.085,.4226,-.8769;-.4079,-1.5943,.8719;-2.3005,1.1645,.4479;2.7895,-.4621,-.058;3.6601,-.3368,-.4444;.7108,-1.9739,-.6909;1.587,-1.5549,-.4817;.8726,-2.9015,-.8862;1.1957,1.6578,-.3326;.6392,1.7318,.4688;.5885,1.3549,-1.0275;-.558,1.4308,1.8116;-.6164,.445,1.8829;-.4712,1.7767,2.7044; 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/ CONF47 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.7247335523 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) -0.0186438040 0.000000 0.961814 0.000000 0.981613 1.562797 0.000000 3.447587 4.101735 3.145289 0.000000 3.774530 4.659082 3.353205 4.049188 0.000000 3.375588 4.213177 3.132449 4.448410 0.976515 0.000000 2.866829 3.548516 3.208198 4.968988 2.815677 1.935229 0.000000 1.931512 2.582779 2.406407 4.459813 3.072285 2.300812 0.971771 0.000000 3.338375 4.173798 2.715952 3.519232 0.971649 1.540954 3.186704 3.152585 0.000000 3.200577 3.972216 3.591174 4.708107 2.887419 2.210557 0.967408 1.533561 3.372375 0.000000 3.912864 4.509795 3.381312 0.993638 4.192132 4.717099 5.522715 5.021365 3.517103 5.367482 0.000000 4.518359 4.982724 4.035452 1.573232 5.151636 5.661940 6.376030 5.811151 4.456700 6.211145 0.960656 0.000000 2.754154 3.311469 1.802613 2.923295 2.907993 3.180012 4.190754 3.687044 1.959050 4.496037 2.647102 3.382141 0.000000 3.101863 3.682562 2.269114 2.120762 3.305096 3.729848 4.708979 4.189290 2.411093 4.834465 1.679302 2.404783 0.993430 0.000000 3.496348 3.891831 2.514752 3.686417 3.498153 3.800454 4.929572 4.449413 2.537622 5.327391 3.211130 3.813504 0.961679 1.577072 0.000000 2.891530 3.591619 3.081983 1.689226 4.062710 4.156259 4.046787 3.547493 3.820739 3.616018 2.666333 3.172365 3.681335 3.239864 4.604097 0.000000 3.207519 4.037365 3.391268 2.214284 3.530024 3.634215 3.583198 3.308499 3.510206 2.994002 3.116763 3.773389 3.883538 3.550245 4.832996 0.978479 0.000000 1.972699 2.643390 2.333617 2.163954 3.946447 3.851123 3.498570 2.835385 3.646697 3.249478 3.014294 3.554793 3.348016 3.124439 4.268239 0.971242 1.543902 0.000000 4.051469 4.981316 4.153804 3.609342 2.690622 2.789200 3.000691 3.252057 3.171228 2.228614 4.276054 5.099669 4.411835 4.333040 5.300372 2.779355 1.824050 3.062839 0.000000 3.909616 4.868462 3.804558 3.549383 1.737614 2.023553 2.840581 3.126213 2.285608 2.326590 4.023689 4.931098 3.773120 3.800773 4.591714 3.108519 2.287360 3.278734 0.990126 0.000000 5.009255 5.937377 5.087795 4.197416 3.257047 3.472255 3.791275 4.154875 3.837357 2.968621 4.824415 5.607945 5.195340 5.048474 6.048438 3.466390 2.496539 3.902276 0.961344 1.571451 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:.0584,-1.3727,-1.5725;.3007,-2.0196,-2.2418;.5474,-1.6079,-.7545;2.0551,1.1054,-.2465;-1.1058,-.3041,1.8553;-1.7163,-.7363,1.2275;-2.5397,-.7659,-.5236;-1.7716,-1.0385,-1.0527;-.2458,-.7243,1.6881;-2.5519,.199,-.5928;2.6934,.7287,.4154;3.5792,.9164,.0947;1.3468,-1.5069,.858;1.9862,-.7509,.7767;1.7862,-2.2062,1.3506;.7776,1.4154,-1.3073;.0069,1.7398,-.7991;.5021,.548,-1.6466;-1.422,1.8864,.3251;-1.2505,1.224,1.0408;-1.6957,2.7031,.752; 1.3848131 0.9837804 0.9096020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.15D-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 -535.322568324115 -535.322568324 1 5.336079766362e+02 -2.055716151586e+03 5.920795168775e+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 7.1364 173.74 0.0327 0.000 35 36 0.69686 -535.060311289 2 Singlet-A 7.4384 166.68 0.0369 0.000 34 36 0.69365 3 Singlet-A 7.5861 163.44 0.0301 0.000 33 36 0.68770 4 Singlet-A 7.7604 159.76 0.0309 0.000 31 36 -0.27171 32 36 0.61195 32 37 0.10368 5 Singlet-A 7.9016 156.91 0.0180 0.000 30 36 -0.12896 31 36 0.57809 31 37 -0.14441 31 38 0.13822 32 36 0.24389 6 Singlet-A 8.0573 153.88 0.0539 0.000 30 36 0.59759 30 38 -0.11227 31 36 0.12140 32 36 0.11583 35 37 0.20645 35 38 -0.16009 7 Singlet-A 8.1020 153.03 0.0402 0.000 30 36 -0.26393 35 37 0.54978 35 38 -0.30611 8 Singlet-A 8.2182 150.87 0.0733 0.000 29 36 0.64248 30 37 0.10942 35 38 0.14063 9 Singlet-A 8.2594 150.11 0.0009 0.000 29 36 -0.11334 35 37 0.35432 35 38 0.57574 10 Singlet-A 8.3957 147.68 0.0244 0.000 31 36 -0.15195 31 38 0.13190 32 36 -0.10627 34 37 0.53166 34 38 -0.33021 11 Singlet-A 8.5032 145.81 0.0144 0.000 32 37 0.11775 32 39 0.13075 33 38 0.10563 34 37 0.34955 34 38 0.51104 34 39 0.14449 12 Singlet-A 8.5642 144.77 0.0143 0.000 33 37 0.57994 33 38 -0.33895 35 39 0.10059 13 Singlet-A 8.6392 143.51 0.0147 0.000 31 36 0.14272 31 37 0.34679 31 38 -0.32441 32 37 0.13558 32 38 -0.24282 33 38 -0.11828 34 37 0.19245 34 38 -0.17312 34 39 -0.13427 35 39 -0.12525 14 Singlet-A 8.6684 143.03 0.0110 0.000 31 38 -0.19941 31 39 -0.11477 32 36 -0.10687 32 37 0.28856 32 38 0.17074 32 39 0.34311 33 38 0.16648 34 37 -0.14337 34 38 -0.25309 34 39 0.20448 15 Singlet-A 8.6920 142.64 0.0161 0.000 33 38 0.15905 35 39 0.63760 16 Singlet-A 8.7377 141.90 0.0009 0.000 28 36 0.18777 32 37 -0.12941 32 38 -0.11955 32 39 -0.12215 33 37 0.34516 33 38 0.49195 35 39 -0.13241 17 Singlet-A 8.8194 140.58 0.0212 0.000 28 36 0.59510 32 37 -0.18489 33 38 -0.18541 18 Singlet-A 8.8384 140.28 0.0155 0.000 28 36 -0.19729 31 37 0.20289 32 37 -0.26339 32 38 -0.11684 33 39 0.13181 34 39 0.53500 19 Singlet-A 8.9619 138.35 0.0041 0.000 28 36 0.11710 29 36 0.10684 29 37 -0.12094 31 37 -0.18356 31 39 0.17804 32 37 0.38632 32 38 -0.11303 32 39 -0.33767 34 39 0.28326 20 Singlet-A 9.0897 136.40 0.0009 0.000 27 36 -0.13035 29 36 -0.11213 29 38 -0.13437 30 36 0.13467 30 37 0.27617 30 38 0.36097 31 37 -0.34311 31 38 -0.21950 32 38 -0.15858 PT1631.300S Mon Apr 24 10:29:00 2023 -19.15300 -19.15237 -19.13116 -19.13101 -19.11600 -19.11209 -19.11189 -1.04813 -1.03615 -1.02450 -1.01967 -1.00501 -0.99937 -0.99508 -0.57665 -0.56335 -0.54945 -0.54160 -0.52876 -0.52260 -0.51942 -0.45194 -0.43165 -0.41936 -0.40109 -0.39206 -0.38591 -0.36502 -0.35125 -0.34590 -0.33094 -0.32878 -0.31850 -0.31322 -0.30053 -0.00993 0.02614 0.02895 0.04109 0.07398 0.08586 0.09522 0.10540 0.11176 0.12552 0.12947 0.13738 0.15281 0.15787 0.16249 0.17017 0.18131 0.18990 0.19443 0.20170 0.21002 0.21479 0.22234 0.23609 0.24400 0.24748 0.24932 0.25283 0.25706 0.26025 0.26766 0.27469 0.28326 0.28686 0.30350 0.31576 0.35107 0.39278 0.41252 0.43419 0.44461 0.45847 0.49427 0.51064 0.51545 0.52737 0.53335 0.54434 0.55637 0.56689 0.59607 0.60202 0.60665 0.62381 0.64176 0.65882 0.89408 0.92164 0.93805 0.95163 0.96492 0.96943 0.98140 1.00257 1.00531 1.01511 1.01799 1.03512 1.04691 1.05133 1.06122 1.06339 1.07096 1.07550 1.08468 1.11060 1.13027 1.21268 1.24995 1.25416 1.26174 1.27987 1.28738 1.30673 1.31934 1.33723 1.34327 1.36542 1.37972 1.40835 1.41110 1.42412 1.44398 1.46286 1.46808 1.49613 1.52730 1.54627 1.57217 1.59452 1.59974 1.61203 1.64219 1.65106 1.70569 1.71844 1.74218 1.75126 1.76332 1.78447 1.83182 1.83724 2.00678 2.01826 2.02270 2.03175 2.07516 2.17025 2.19384 2.24920 2.26978 2.29694 2.30149 2.30760 2.38676 2.39592 2.46069 2.48148 2.48212 2.50175 2.57937 2.63830 2.64361 2.65989 2.66927 2.69766 2.71245 2.76348 2.82009 2.82817 3.05116 3.06569 3.06982 3.09449 3.11130 3.12019 3.12642 3.13417 3.14289 3.15244 3.17258 3.17958 3.21435 3.22974 3.28116 3.30197 3.30797 3.32357 3.33503 3.35568 3.37309 3.66218 3.67921 3.68956 3.69398 3.72430 3.75047 3.77441 3.87831 3.89461 3.89888 3.90583 3.91961 3.92830 3.94357 4.96073 4.97761 4.98783 5.01077 5.02000 5.04028 5.07070 5.34550 5.37154 5.38825 5.39251 5.41578 5.45256 5.48565 5.62343 5.62656 5.65145 5.65239 5.67211 5.69639 5.71170 49.85956 49.88320 49.89726 49.91032 49.91580 49.94065 49.94435 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 -0.701061 0.300875 0.370561 0.402273 -0.640265 0.323983 -0.620237 0.355541 0.352870 0.295830 -0.687980 0.281387 -0.733510 0.399114 0.312813 -0.653671 0.385536 0.312738 -0.728334 0.380260 0.291277 -0.00000 3.6951 -1.5755 -0.8846 4.1132 -45.5258 -37.8111 -49.5458 -11.0586 0.4207 4.7088 -1.2316 6.4831 -5.2516 -11.0586 0.4207 4.7088 63.2314 -6.5155 -19.9046 2.6988 16.0462 3.5948 7.0837 -18.4005 9.8403 -7.0349 -753.1961 -400.1920 -426.4293 -33.1187 -24.4694 -75.3476 37.8195 23.9352 39.0736 -196.5568 -219.6215 -120.0645 -17.4525 -3.0891 -34.1528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3225683 RMSD=1.656e-09 PG=C01 [X(H14O7)] 0 -0.5574798355 0.0846453311 -2.0096711897 0 -0.6209365724 0.0281591198 -2.9677260045 0 -0.152962468 -0.7537073913 -1.6980727909 0 2.3108204665 0.406143591 -0.1241083325 0 -1.0283551169 -1.200929717 1.5078065448 0 -1.7919032853 -0.9233890798 0.9660063961 0 -2.6579057262 0.4459772907 -0.0922872493 0 -2.0849772595 0.4226072398 -0.8768549732 0 -0.4078570089 -1.5942852535 0.8719178365 0 -2.3004629699 1.1645444962 0.447873037 0 2.7895408509 -0.4620561502 -0.057985904 0 3.6600885921 -0.336788583 -0.4443996342 0 0.7108376855 -1.9738747274 -0.6908720625 0 1.5869950425 -1.5549297839 -0.4817386972 0 0.8726405642 -2.9014992234 -0.8862178207 0 1.1957063947 1.6577590782 -0.3325911158 0 0.6392413459 1.7317717289 0.4688382465 0 0.588502432 1.3549271051 -1.0275058487 0 -0.5580451109 1.430790318 1.8116235338 0 -0.6164124795 0.4449563105 1.8828597565 0 -0.4711980331 1.7766799278 2.7043723928 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:-.5575,.0846,-2.0097;-.6209,.0282,-2.9677;-.153,-.7537,-1.6981;2.3108,.4061,-.1241;-1.0284,-1.2009,1.5078;-1.7919,-.9234,.966;-2.6579,.446,-.0923;-2.085,.4226,-.8769;-.4079,-1.5943,.8719;-2.3005,1.1645,.4479;2.7895,-.4621,-.058;3.6601,-.3368,-.4444;.7108,-1.9739,-.6909;1.587,-1.5549,-.4817;.8726,-2.9015,-.8862;1.1957,1.6578,-.3326;.6392,1.7318,.4688;.5885,1.3549,-1.0275;-.558,1.4308,1.8116;-.6164,.445,1.8829;-.4712,1.7767,2.7044; 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/ CONF47 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 394.7247335523 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) -0.0186438040 0.000000 0.961814 0.000000 0.981613 1.562797 0.000000 3.447587 4.101735 3.145289 0.000000 3.774530 4.659082 3.353205 4.049188 0.000000 3.375588 4.213177 3.132449 4.448410 0.976515 0.000000 2.866829 3.548516 3.208198 4.968988 2.815677 1.935229 0.000000 1.931512 2.582779 2.406407 4.459813 3.072285 2.300812 0.971771 0.000000 3.338375 4.173798 2.715952 3.519232 0.971649 1.540954 3.186704 3.152585 0.000000 3.200577 3.972216 3.591174 4.708107 2.887419 2.210557 0.967408 1.533561 3.372375 0.000000 3.912864 4.509795 3.381312 0.993638 4.192132 4.717099 5.522715 5.021365 3.517103 5.367482 0.000000 4.518359 4.982724 4.035452 1.573232 5.151636 5.661940 6.376030 5.811151 4.456700 6.211145 0.960656 0.000000 2.754154 3.311469 1.802613 2.923295 2.907993 3.180012 4.190754 3.687044 1.959050 4.496037 2.647102 3.382141 0.000000 3.101863 3.682562 2.269114 2.120762 3.305096 3.729848 4.708979 4.189290 2.411093 4.834465 1.679302 2.404783 0.993430 0.000000 3.496348 3.891831 2.514752 3.686417 3.498153 3.800454 4.929572 4.449413 2.537622 5.327391 3.211130 3.813504 0.961679 1.577072 0.000000 2.891530 3.591619 3.081983 1.689226 4.062710 4.156259 4.046787 3.547493 3.820739 3.616018 2.666333 3.172365 3.681335 3.239864 4.604097 0.000000 3.207519 4.037365 3.391268 2.214284 3.530024 3.634215 3.583198 3.308499 3.510206 2.994002 3.116763 3.773389 3.883538 3.550245 4.832996 0.978479 0.000000 1.972699 2.643390 2.333617 2.163954 3.946447 3.851123 3.498570 2.835385 3.646697 3.249478 3.014294 3.554793 3.348016 3.124439 4.268239 0.971242 1.543902 0.000000 4.051469 4.981316 4.153804 3.609342 2.690622 2.789200 3.000691 3.252057 3.171228 2.228614 4.276054 5.099669 4.411835 4.333040 5.300372 2.779355 1.824050 3.062839 0.000000 3.909616 4.868462 3.804558 3.549383 1.737614 2.023553 2.840581 3.126213 2.285608 2.326590 4.023689 4.931098 3.773120 3.800773 4.591714 3.108519 2.287360 3.278734 0.990126 0.000000 5.009255 5.937377 5.087795 4.197416 3.257047 3.472255 3.791275 4.154875 3.837357 2.968621 4.824415 5.607945 5.195340 5.048474 6.048438 3.466390 2.496539 3.902276 0.961344 1.571451 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:.0584,-1.3727,-1.5725;.3007,-2.0196,-2.2418;.5474,-1.6079,-.7545;2.0551,1.1054,-.2465;-1.1058,-.3041,1.8553;-1.7163,-.7363,1.2275;-2.5397,-.7659,-.5236;-1.7716,-1.0385,-1.0527;-.2458,-.7243,1.6881;-2.5519,.199,-.5928;2.6934,.7287,.4154;3.5792,.9164,.0947;1.3468,-1.5069,.858;1.9862,-.7509,.7767;1.7862,-2.2062,1.3506;.7776,1.4154,-1.3073;.0069,1.7398,-.7991;.5021,.548,-1.6466;-1.422,1.8864,.3251;-1.2505,1.224,1.0408;-1.6957,2.7031,.752; 1.3848131 0.9837804 0.9096020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.38D-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 -535.328213773350 -535.344645278026 -0.016431504676 -535.344759843144 -0.000114565118 -535.344829835927 -0.000069992783 -535.344844016356 -0.000014180429 -535.344844273764 -0.000000257408 -535.344844310133 -0.000000036369 -535.344844315652 -0.000000005518 -535.344844315703 -0.000000000052 -535.344844316 9 5.335458143313e+02 -2.055805662742e+03 5.922089143466e+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. PT546.200S Mon Apr 24 10:30:09 2023 -19.15076 -19.15007 -19.12970 -19.12948 -19.11525 -19.11212 -19.11134 -1.04504 -1.03305 -1.02192 -1.01713 -1.00286 -0.99710 -0.99297 -0.57344 -0.56021 -0.54664 -0.53884 -0.52670 -0.52069 -0.51736 -0.45040 -0.43052 -0.41830 -0.40005 -0.39207 -0.38634 -0.36523 -0.34975 -0.34444 -0.32994 -0.32799 -0.31827 -0.31296 -0.30085 -0.00990 0.02556 0.02827 0.04055 0.07299 0.08522 0.09436 0.10569 0.11260 0.12538 0.12933 0.13688 0.15073 0.15740 0.16061 0.16857 0.17993 0.18667 0.19213 0.19876 0.20690 0.21306 0.21936 0.23241 0.24168 0.24377 0.24650 0.25128 0.25357 0.25667 0.26414 0.27095 0.27976 0.28307 0.29851 0.30757 0.34070 0.37402 0.39775 0.41577 0.42275 0.44025 0.46743 0.46890 0.48723 0.49270 0.49574 0.51389 0.52068 0.53404 0.53965 0.54896 0.56082 0.57183 0.58338 0.59294 0.61179 0.61969 0.63625 0.64657 0.66038 0.68075 0.68630 0.68894 0.72089 0.73634 0.75706 0.77861 0.79263 0.79914 0.81040 0.81349 0.82589 0.84570 0.84743 0.85853 0.86488 0.87995 0.88635 0.89157 0.90842 0.91220 0.92775 0.93010 0.93651 0.95517 0.96020 0.96428 0.98210 0.98749 0.99187 0.99732 1.01553 1.02578 1.03853 1.05090 1.05686 1.06344 1.07475 1.07788 1.08828 1.09957 1.11265 1.12003 1.13138 1.14423 1.14870 1.16228 1.17637 1.19319 1.19525 1.22305 1.23172 1.25323 1.25501 1.27711 1.29636 1.30735 1.30939 1.31751 1.33523 1.34488 1.35947 1.38075 1.38978 1.40017 1.43086 1.44671 1.45935 1.48247 1.50260 1.50319 1.52247 1.52913 1.53320 1.56508 1.57357 1.61223 1.65247 1.67309 1.68518 1.69073 1.71588 1.72940 1.76822 1.78390 1.82851 1.85433 1.87898 1.93195 1.95826 1.99324 2.01922 2.07633 2.08754 2.10452 2.15410 2.18446 2.21483 2.26398 2.28875 2.65746 2.68482 2.70831 2.71405 2.73225 2.74216 2.76562 2.78283 2.82076 2.85420 2.88982 2.93088 2.95314 3.00131 3.07589 3.11101 3.13405 3.14994 3.16452 3.17839 3.19241 3.22284 3.24258 3.27355 3.28711 3.30854 3.33557 3.34065 3.35910 3.37295 3.38735 3.39556 3.40372 3.42130 3.42424 3.43506 3.44277 3.44735 3.45528 3.47529 3.48829 3.49383 3.50680 3.51258 3.51746 3.52805 3.57928 3.59329 3.60413 3.76215 3.78356 3.79106 3.81177 3.83339 3.89159 3.95569 3.97860 4.00942 4.02541 4.03152 4.10286 4.11419 4.13937 4.14396 4.16230 4.19148 4.23052 4.25170 4.27043 4.27182 4.29767 4.32581 4.34444 4.35502 4.38443 4.38858 4.42368 4.61667 4.62664 4.63606 4.63997 4.65751 4.72269 4.73569 4.80587 4.82660 4.83267 4.85019 4.87235 4.88398 4.88911 5.02148 5.04823 5.07475 5.09356 5.10988 5.11544 5.12890 5.15224 5.15823 5.17659 5.19269 5.20742 5.22265 5.23150 5.24059 5.26281 5.26712 5.27477 5.29115 5.29903 5.31422 5.33029 5.33834 5.34624 5.36300 5.37228 5.38814 5.41011 5.42636 5.43745 5.45586 5.46595 5.47501 5.48263 5.51520 5.53255 5.54958 5.56535 5.58997 5.59223 5.60393 5.61396 5.63081 5.64457 5.66720 5.68830 5.69278 5.73728 5.74447 5.77321 5.78315 5.78977 5.79529 5.80824 5.84531 5.86527 6.90221 6.94395 6.96193 6.98659 6.98828 6.99656 7.01633 7.02479 7.03059 7.04677 7.07063 7.07573 7.10004 7.14702 14.34009 14.34487 14.35483 14.35686 14.37217 14.38215 14.39133 14.39358 14.40233 14.40636 14.41278 14.42103 14.43622 14.43890 14.45054 14.45202 14.46300 14.47547 14.47833 14.48290 14.51617 14.65848 14.66232 14.66681 14.67211 14.69683 14.70710 14.70875 15.02655 15.04368 15.05026 15.05393 15.08739 15.09553 15.10874 49.98521 49.99847 50.01204 50.02605 50.04335 50.06150 50.07434 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 -0.644016 0.261071 0.380833 0.465794 -0.664400 0.316875 -0.585815 0.339257 0.341331 0.260717 -0.706935 0.231223 -0.688169 0.440168 0.259261 -0.680978 0.389009 0.299938 -0.681680 0.413497 0.253020 -0.00000 3.4810 -1.4983 -0.8058 3.8745 -45.0012 -37.7280 -48.9260 -10.4330 0.4232 4.4858 -1.1161 6.1570 -5.0409 -10.4330 0.4232 4.4858 59.8850 -5.9835 -18.7802 2.2430 15.1945 3.9683 7.0945 -17.7368 9.1618 -6.9502 -745.7227 -400.2389 -420.8617 -28.4359 -23.0245 -73.3491 35.7688 21.5740 38.5572 -195.0627 -218.1560 -119.8762 -16.9669 -2.6574 -32.6413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3448443 RMSD=6.828e-09 Dipole=1.0160794,-0.5368148,-1.0015305 Quadrupole=-5.3740589,0.104485,5.2695739,-3.5891746,-1.0340208,6.8520615 PG=C01 [X(H14O7)] 0 -0.5574798355 0.0846453311 -2.0096711897 0 -0.6209365724 0.0281591198 -2.9677260045 0 -0.152962468 -0.7537073913 -1.6980727909 0 2.3108204665 0.406143591 -0.1241083325 0 -1.0283551169 -1.200929717 1.5078065448 0 -1.7919032853 -0.9233890798 0.9660063961 0 -2.6579057262 0.4459772907 -0.0922872493 0 -2.0849772595 0.4226072398 -0.8768549732 0 -0.4078570089 -1.5942852535 0.8719178365 0 -2.3004629699 1.1645444962 0.447873037 0 2.7895408509 -0.4620561502 -0.057985904 0 3.6600885921 -0.336788583 -0.4443996342 0 0.7108376855 -1.9738747274 -0.6908720625 0 1.5869950425 -1.5549297839 -0.4817386972 0 0.8726405642 -2.9014992234 -0.8862178207 0 1.1957063947 1.6577590782 -0.3325911158 0 0.6392413459 1.7317717289 0.4688382465 0 0.588502432 1.3549271051 -1.0275058487 0 -0.5580451109 1.430790318 1.8116235338 0 -0.6164124795 0.4449563105 1.8828597565 0 -0.4711980331 1.7766799278 2.7043723928