Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF83 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:-3.0258,1.0048,1.0566;-2.3111,.5529,1.536;-2.9387,1.9299,1.2932;3.5104,.8961,-.1272;-.3735,-1.8573,-.1811;-.7149,-2.7527,-.1974;-1.5219,.7266,-1.3286;-2.2137,.8499,-.655;.574,-1.9018,-.4931;-1.2783,-.203,-1.2488;2.8135,.631,-.7284;1.9963,1.1164,-.4387;2.1118,-1.8819,-.9776;2.2102,-2.0465,-1.9172;2.4482,-.9554,-.8435;-.6728,-.2489,1.9377;-.4353,-.6744,2.7626;-.5593,-.9192,1.2244;.5772,1.7493,.1242;.3295,1.2637,.9212;-.1343,1.5171,-.5117; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071401/Gau-19011.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071401/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF83/ #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/ CONF83 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 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 19 19 2 3 8 16 11 6 9 18 8 10 21 13 12 15 19 14 15 17 18 20 21 0.972 0.9588 1.9008 1.8677 0.9578 0.9584 0.9985 1.7 0.9734 0.9642 1.7939 1.6125 0.9936 1.632 1.6526 0.959 0.9948 0.9581 0.9853 0.9655 0.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 8 8 10 1 4 4 12 9 9 14 2 2 17 12 12 20 7 1 1 1 2 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 21 3 8 8 16 9 18 18 10 21 21 7 12 15 15 14 15 15 17 18 18 20 21 21 19 105.0722 95.2788 105.1887 161.9254 106.9245 119.3887 112.7461 104.1455 100.2988 101.0521 159.5686 106.2777 118.4286 108.1409 112.9575 107.067 104.9055 126.3925 103.7293 107.015 107.9848 108.1201 103.2819 163.6325 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 A25 A26 A27 A28 A29 A30 A31 A32 5 11 11 5 5 11 11 5 9 12 15 18 9 12 15 18 13 19 13 16 13 19 13 16 19 5 1 4 19 5 1 4 -1 -1 -1 -1 -2 -2 -2 -2 176.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6659 174.5075 175.6989 179.7831 176.9899 174.3302 171.563 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 3 8 2 3 1 1 6 6 18 18 6 6 9 9 10 21 8 10 4 4 12 12 4 4 15 15 12 20 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 19 19 2 2 8 8 16 16 13 13 13 13 16 16 16 16 8 8 21 21 13 13 13 13 19 19 19 19 21 21 16 16 7 7 17 18 14 15 14 15 2 17 2 17 1 1 19 19 9 14 9 14 20 21 20 21 7 7 -96.5653 10.7345 -20.1095 87.0887 -176.5822 -52.9207 71.8603 -173.6702 -154.5112 -40.0417 -89.001 48.2352 141.7374 -81.0264 69.7727 -34.5114 60.929 -45.8436 117.636 -124.2745 -3.426 114.6635 -72.7614 177.3431 53.5682 -56.3272 99.0131 -15.2578 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 364 245 384.9989729652 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= 3.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00128 0.00172 0.00385 0.00476 0.00599 0.00769 0.00831 0.01040 0.01554 0.01876 0.02103 0.02241 0.02422 0.02788 0.03223 0.03644 0.04200 0.04991 0.05242 0.05526 0.05935 0.06572 0.06849 0.07614 0.07839 0.08300 0.08844 0.09285 0.09522 0.10763 0.11221 0.11905 0.12714 0.13775 0.14242 0.15575 0.15856 0.18708 0.19840 0.20531 0.25214 0.31168 0.47045 0.48429 0.48927 0.50788 0.50867 0.52675 0.53704 0.54370 0.54923 0.55735 0.55814 0.55915 0.56071 0.67780 -1.58561829e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84224 1.81684 3.61874 3.54962 1.81478 1.81785 1.88131 3.32328 1.84146 1.83260 3.44539 3.15566 1.87681 3.18628 3.18358 1.81759 1.87143 1.81720 1.86159 1.83273 1.85813 1.85542 1.69277 2.09299 2.76950 1.86483 2.10401 1.98473 1.81606 1.78774 1.76960 2.73617 1.87337 2.24769 1.91720 2.05673 1.89645 1.84144 2.20573 1.81448 1.86470 1.92510 1.91062 1.79509 2.81446 3.04658 2.99562 2.99601 3.07691 3.12416 3.13633 3.05371 2.94071 -2.44979 -0.28528 -0.01154 1.96743 -2.68637 -0.52850 1.17223 -3.03493 -2.73584 -0.65982 -1.45391 0.94025 2.51419 -1.37484 1.02489 -0.81270 1.18243 -0.69101 2.26493 -1.84498 -0.07255 2.10073 -1.50114 2.84980 0.99220 -0.94004 1.66842 -0.37822 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00019 -0.00012 0.00000 -0.00002 0.00002 -0.00049 -0.00003 -0.00007 -0.00007 -0.00053 0.00000 -0.00059 -0.00030 -0.00002 0.00005 -0.00002 0.00000 -0.00004 -0.00004 0.00000 0.00017 0.00004 -0.00015 -0.00003 0.00022 0.00012 0.00006 0.00007 -0.00005 -0.00007 0.00008 -0.00108 0.00035 0.00027 0.00085 0.00008 0.00004 0.00011 -0.00006 0.00017 0.00026 0.00005 0.00015 -0.00054 -0.00079 -0.00036 -0.00027 0.00048 0.00046 0.00053 0.00000 0.00069 0.00082 -0.00042 -0.00027 -0.00099 -0.00093 -0.00178 -0.00100 -0.00109 -0.00031 0.00050 0.00070 0.00014 0.00035 0.00022 0.00023 -0.00009 -0.00017 -0.00069 0.00020 0.00025 0.00114 0.00119 0.00108 0.00006 -0.00005 0.00056 0.00023 0.00002 0.00000 -0.00008 -0.00036 0.00002 0.00000 0.00002 -0.00008 0.00001 0.00001 -0.00025 -0.00009 0.00004 -0.00045 -0.00001 0.00001 0.00007 0.00001 0.00003 0.00000 0.00003 -0.00000 0.00005 -0.00009 -0.00003 0.00008 -0.00004 -0.00010 -0.00006 0.00001 -0.00006 0.00012 -0.00022 -0.00029 -0.00028 -0.00017 -0.00021 0.00004 0.00005 -0.00011 0.00003 -0.00014 -0.00009 0.00001 -0.00004 0.00019 0.00025 0.00023 0.00017 -0.00012 -0.00019 -0.00032 0.00010 0.00052 0.00044 -0.00018 -0.00019 -0.00025 -0.00028 0.00039 0.00021 0.00023 0.00005 0.00000 -0.00006 0.00008 0.00002 0.00005 0.00012 -0.00020 -0.00012 -0.00104 -0.00137 0.00004 -0.00029 0.00074 0.00080 -0.00023 -0.00017 0.00001 0.00022 0.00001 -0.00001 -0.00027 -0.00048 0.00002 -0.00002 0.00004 -0.00057 -0.00002 -0.00006 -0.00032 -0.00062 0.00004 -0.00104 -0.00031 -0.00001 0.00012 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00022 -0.00005 -0.00018 0.00005 0.00018 0.00002 -0.00000 0.00009 -0.00010 0.00004 -0.00014 -0.00136 0.00007 0.00010 0.00064 0.00012 0.00008 0.00001 -0.00003 0.00003 0.00016 0.00006 0.00012 -0.00035 -0.00054 -0.00013 -0.00010 0.00036 0.00027 0.00021 0.00011 0.00121 0.00126 -0.00060 -0.00046 -0.00123 -0.00121 -0.00140 -0.00079 -0.00086 -0.00026 0.00050 0.00065 0.00022 0.00037 0.00026 0.00035 -0.00030 -0.00029 -0.00173 -0.00117 0.00029 0.00085 0.00193 0.00188 -0.00017 -0.00022 0.00058 0.00045 1.84225 1.81683 3.61847 3.54915 1.81480 1.81783 1.88136 3.32271 1.84144 1.83254 3.44507 3.15504 1.87685 3.18524 3.18327 1.81758 1.87155 1.81719 1.86162 1.83269 1.85812 1.85542 1.69299 2.09294 2.76932 1.86489 2.10419 1.98475 1.81606 1.78782 1.76949 2.73621 1.87323 2.24633 1.91728 2.05683 1.89709 1.84156 2.20581 1.81448 1.86466 1.92512 1.91079 1.79515 2.81457 3.04623 2.99508 2.99588 3.07681 3.12451 3.13660 3.05391 2.94082 -2.44858 -0.28403 -0.01214 1.96697 -2.68760 -0.52971 1.17084 -3.03572 -2.73670 -0.66007 -1.45341 0.94090 2.51441 -1.37447 1.02515 -0.81236 1.18213 -0.69130 2.26320 -1.84615 -0.07226 2.10158 -1.49921 2.85168 0.99204 -0.94026 1.66900 -0.37777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.001685 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.230201e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 19 19 2 3 8 16 11 6 9 18 8 10 21 13 12 15 19 14 15 17 18 20 21 0.9749 0.9614 1.915 1.8784 0.9603 0.962 0.9955 1.7586 0.9745 0.9698 1.8232 1.6699 0.9932 1.6861 1.6847 0.9618 0.9903 0.9616 0.9851 0.9698 0.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 8 8 10 1 4 4 12 9 9 14 2 2 17 12 12 20 7 1 1 1 2 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 21 3 8 8 16 9 18 18 10 21 21 7 12 15 15 14 15 15 17 18 18 20 21 21 19 106.3077 96.9886 119.9194 158.6807 106.847 120.5507 113.7169 104.0528 102.4297 101.3904 156.7711 107.3359 128.7829 109.8477 117.8421 108.6586 105.5069 126.3789 103.9618 106.8392 110.3 109.4706 102.851 161.2565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 5 11 11 5 5 11 11 9 12 15 18 9 12 15 13 19 13 16 13 19 13 19 5 1 4 19 5 1 -1 -1 -1 -1 -2 -2 -2 174.5559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6363 171.6585 176.2942 179.001 179.6986 174.9646 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 3 8 2 3 1 1 6 6 18 18 6 6 9 9 10 21 8 10 4 4 12 12 4 4 15 15 12 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 19 2 2 8 8 16 16 13 13 13 13 16 16 16 16 8 8 21 21 13 13 13 13 19 19 19 19 21 16 16 7 7 17 18 14 15 14 15 2 17 2 17 1 1 19 19 9 14 9 14 20 21 20 21 7 -140.3629 -16.3456 -0.6614 112.7256 -153.9174 -30.281 67.164 -173.8887 -156.752 -37.8047 -83.3027 53.8725 144.0524 -78.7724 58.7218 -46.5645 67.748 -39.5921 129.7707 -105.7096 -4.1568 120.363 -86.0093 163.2813 56.849 -53.8604 95.5936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177374647 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:-3.0258,1.0048,1.0566;-2.3111,.5529,1.536;-2.9387,1.9299,1.2932;3.5104,.8961,-.1272;-.3735,-1.8573,-.1811;-.7149,-2.7527,-.1974;-1.5219,.7266,-1.3286;-2.2137,.8499,-.655;.574,-1.9018,-.4931;-1.2783,-.203,-1.2488;2.8135,.6311,-.7284;1.9963,1.1164,-.4387;2.1118,-1.8819,-.9776;2.2102,-2.0465,-1.9172;2.4482,-.9554,-.8435;-.6728,-.2489,1.9377;-.4352,-.6744,2.7626;-.5593,-.9192,1.2244;.5772,1.7493,.1242;.3295,1.2637,.9212;-.1343,1.5171,-.5117; 0.000000 0.972006 0.000000 0.958808 1.532579 0.000000 6.643468 6.064121 6.684143 0.000000 4.093695 3.537190 4.805889 4.761163 0.000000 4.586020 4.059501 5.393850 5.583170 0.958412 0.000000 2.833456 2.976358 3.213897 5.176547 3.051598 3.746490 0.000000 1.900833 2.213128 2.342537 5.748591 3.307545 3.928644 0.973410 0.000000 4.879363 4.297226 5.496477 4.072393 0.998514 1.572503 3.463952 3.920306 0.000000 3.134881 3.064785 3.710489 5.039611 2.166933 2.814946 0.964246 1.528418 2.624471 0.000000 6.117449 5.603055 6.233894 0.957798 4.080220 4.917435 4.377794 5.032470 3.389073 4.208208 0.000000 5.241157 4.771773 5.292943 1.561477 3.811184 4.730613 3.649892 4.223948 3.336948 3.622140 0.993639 0.000000 6.234311 5.639908 6.722678 3.224348 2.609954 3.058982 4.486853 5.126128 1.612487 3.792832 2.620976 3.048586 0.000000 6.750514 6.254825 7.254594 3.681495 3.118509 3.465875 4.686681 5.436250 2.173934 4.001851 2.991087 3.497978 0.958959 0.000000 6.117058 5.530657 6.473787 2.251496 3.035535 3.695034 4.338991 5.002853 2.128677 3.823312 1.632032 2.158857 0.994783 1.549180 0.000000 2.807998 1.867716 3.208880 4.803508 2.676888 3.290826 3.513030 3.209953 3.192986 3.243844 4.476162 3.825550 4.349664 5.138353 4.239688 0.000000 3.527189 2.555328 3.899829 5.136677 3.173063 3.627583 4.458884 4.143218 3.622800 4.126057 4.944207 4.400825 4.683443 5.548075 4.625739 0.958091 0.000000 3.132639 2.309292 3.712588 4.656660 1.700005 2.325441 3.186382 3.065727 2.280286 2.673324 4.194294 3.666101 3.593135 4.337092 3.650062 0.985347 1.562481 0.000000 3.795459 3.430236 3.709572 3.065130 3.742294 4.694798 2.750091 3.034021 3.702893 3.023146 2.641644 1.652615 4.093289 4.608916 3.428248 2.973890 3.722977 3.102077 0.000000 3.368069 2.802869 3.356151 3.369301 3.383801 4.298124 2.962768 3.020541 3.475669 3.073292 3.048134 2.156104 4.083749 4.748750 3.539436 2.079906 2.780669 2.376354 0.965544 0.000000 3.329145 3.140234 3.360504 3.717172 3.399038 4.320579 1.793856 2.188564 3.491531 2.193370 3.085657 2.169133 4.100705 4.491257 3.590698 3.067308 3.951511 3.021638 0.982074 1.527233 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:-3.3541,-.0531,.0355;-2.7354,.1954,-.6718;-3.616,-.9529,-.1671;2.9569,-1.876,-.9567;.2558,1.8706,.1991;.2085,2.8246,.277;-1.1463,-.3232,1.7909;-2.0235,-.2131,1.3835;1.2242,1.6276,.1865;-.6872,.5,1.5876;2.5981,-1.4489,-.1781;1.6287,-1.6663,-.1629;2.7627,1.1462,.1501;3.2023,1.2341,.9978;2.7585,.1689,-.0358;-1.1585,.5105,-1.6218;-1.0896,.8858,-2.5006;-.6342,1.088,-1.0197;-.0142,-1.8401,-.2042;-.3569,-1.2693,-.9035;-.3842,-1.4418,.6137; 1.6447662 0.8113969 0.7138206 -19.14693 -19.14517 -19.13312 -19.12766 -19.12570 -19.11576 -19.11261 -1.04609 -1.03449 -1.02598 -1.01979 -1.01518 -1.00544 -0.99580 -0.56890 -0.56171 -0.54854 -0.54057 -0.53940 -0.52418 -0.52349 -0.45191 -0.44144 -0.41432 -0.40161 -0.40044 -0.38509 -0.36957 -0.34695 -0.34308 -0.33192 -0.32711 -0.32380 -0.31382 -0.30571 -0.01036 0.02207 0.03325 0.04137 0.05708 0.07988 0.09254 0.10607 0.11383 0.12128 0.13143 0.13255 0.14333 0.15115 0.16284 0.17336 0.18180 0.18573 0.19155 0.19756 0.20681 0.20951 0.22347 0.22692 0.23483 0.24168 0.24958 0.25433 0.26021 0.26463 0.26932 0.27487 0.28734 0.28848 0.30704 0.32143 0.33775 0.39105 0.40579 0.40913 0.44409 0.46419 0.48386 0.49036 0.51386 0.53342 0.54265 0.55661 0.56367 0.57726 0.58437 0.59385 0.60391 0.62166 0.63370 0.64530 0.90216 0.91921 0.93526 0.94637 0.96360 0.97200 0.98499 0.99245 1.00289 1.01425 1.02249 1.02838 1.04263 1.05068 1.05953 1.07688 1.08226 1.09165 1.09551 1.11996 1.12855 1.19621 1.21423 1.23357 1.24009 1.27567 1.29677 1.30575 1.31210 1.33541 1.34058 1.34483 1.36761 1.38131 1.39664 1.42351 1.43218 1.44829 1.46632 1.49721 1.51336 1.55842 1.57638 1.58137 1.59507 1.61444 1.63920 1.66849 1.68124 1.69963 1.72614 1.76265 1.76856 1.78041 1.81357 1.83743 2.00912 2.01506 2.02370 2.02878 2.04345 2.11882 2.15698 2.25371 2.28562 2.30076 2.30894 2.33229 2.35754 2.42613 2.46426 2.49462 2.52540 2.54293 2.57186 2.62183 2.65665 2.65945 2.70074 2.71410 2.75220 2.76913 2.78535 2.80984 3.06434 3.08781 3.09328 3.10479 3.11546 3.12101 3.13414 3.13693 3.14455 3.16408 3.17180 3.18844 3.19945 3.21258 3.28747 3.30214 3.30302 3.31476 3.32064 3.34817 3.39428 3.64030 3.67451 3.69988 3.71295 3.73518 3.74524 3.77841 3.88210 3.89089 3.90440 3.90901 3.91537 3.93077 3.93996 4.96244 4.98025 4.98948 4.99755 5.01398 5.02562 5.04772 5.34249 5.35647 5.38516 5.41548 5.42291 5.46386 5.49251 5.65611 5.66502 5.66739 5.67751 5.68264 5.68970 5.69886 49.86755 49.87569 49.88252 49.90347 49.92095 49.93277 49.96399 1-A. 1.1988 2.4726 -3.0634 4.1153 -49.1979 -43.1008 -44.3229 2.9215 5.3969 4.3673 -3.6574 2.4398 1.2176 2.9215 5.3969 4.3673 24.5200 34.3580 -31.7283 -2.5403 -26.4748 -5.0283 9.1915 8.9333 -2.5839 16.4040 -1247.2931 -434.9111 -278.6475 73.2188 36.8130 -4.8415 18.1803 37.6633 -3.3015 -256.5436 -220.5602 -115.6676 53.3450 -4.1640 -11.1128 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:-3.0764,.925,1.0133;-2.3219,.6216,1.5509;-3.3432,1.774,1.3773;3.6626,.9636,-.2417;-.4278,-1.8178,-.201;-.8332,-2.6889,-.2477;-1.4638,.694,-1.3088;-2.1975,.8481,-.6862;.5032,-1.9142,-.5402;-1.2321,-.2379,-1.1735;2.8934,.5897,-.6784;2.0997,1.0995,-.3675;2.0913,-1.926,-1.0562;2.2608,-2.1153,-1.9839;2.4844,-1.032,-.8922;-.6602,-.1566,1.9526;-.4031,-.5518,2.7907;-.5506,-.852,1.2635;.6374,1.7475,.1614;.3379,1.2917,.9634;-.0695,1.5345,-.488; 0.000000 0.974871 0.000000 0.961432 1.549545 0.000000 6.855061 6.256635 7.235973 0.000000 4.001594 3.550701 4.887848 4.946671 0.000000 4.436525 4.051024 5.371955 5.792529 0.961964 0.000000 2.836575 2.986556 3.451579 5.243272 2.934161 3.601021 0.000000 1.914953 2.252044 2.535350 5.878077 3.236373 3.816288 0.974459 0.000000 4.825818 4.334099 5.663403 4.284051 0.995548 1.572131 3.355985 3.865945 0.000000 3.088120 3.057652 3.874431 5.125475 2.022010 2.650178 0.969769 1.532627 2.494463 0.000000 6.213934 5.671873 6.672532 0.960343 4.129690 4.982204 4.403775 5.097387 3.464385 4.236705 0.000000 5.360017 4.843517 5.755371 1.573859 3.863499 4.792527 3.707990 4.316311 3.414860 3.679594 0.993164 0.000000 6.254375 5.724001 7.010397 3.388559 2.662541 3.128653 4.423491 5.121187 1.669902 3.729421 2.667420 3.102926 0.000000 6.834685 6.402085 7.604495 3.805173 3.239736 3.593937 4.713863 5.508347 2.283407 4.047408 3.069405 3.601813 0.961826 0.000000 6.195462 5.639487 6.854524 2.407012 3.094543 3.763935 4.329065 5.049457 2.197147 3.810769 1.686107 2.228551 0.990317 1.554077 0.000000 2.808989 1.878380 3.355071 4.975556 2.729761 3.359167 3.464926 3.214969 3.264445 3.179045 4.484030 3.818029 4.444581 5.278648 4.329810 0.000000 3.533652 2.568213 4.006366 5.293589 3.248607 3.739503 4.413909 4.155531 3.711071 4.062104 4.919796 4.354890 4.786324 5.686559 4.704433 0.961619 0.000000 3.098431 2.321998 3.834999 4.828439 1.758605 2.395384 3.137021 3.066637 2.343543 2.604013 4.208434 3.673289 3.676205 4.477231 3.727048 0.985111 1.563329 0.000000 3.898008 3.457688 4.162168 3.151080 3.738571 4.691619 2.772419 3.092504 3.730723 3.036259 2.671178 1.684676 4.134148 4.707277 3.499566 2.918393 3.644470 3.063217 0.000000 3.434321 2.805131 3.735506 3.551625 3.407519 4.322458 2.960799 3.057145 3.544895 3.061262 3.117511 2.216395 4.184174 4.898124 3.667480 2.017916 2.699356 2.339905 0.969837 0.000000 3.415721 3.172385 3.775400 3.783589 3.383533 4.298583 1.823223 2.244668 3.496322 2.227773 3.115665 2.215689 4.119112 4.581314 3.643134 3.027371 3.900482 2.999140 0.983279 1.526966 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:-3.3731,-.0251,.0988;-2.783,-.0057,-.677;-3.9593,-.7767,-.0266;3.14,-2.0214,-.6672;.1547,1.8622,.022;.0336,2.8164,.0398;-1.0919,-.1276,1.7816;-2.0013,-.096,1.4331;1.1355,1.6952,.0556;-.678,.6772,1.433;2.6837,-1.4004,-.0941;1.7268,-1.6657,-.0727;2.7477,1.2606,.0793;3.2541,1.4562,.8733;2.8133,.2799,-.0417;-1.1994,.1985,-1.6662;-1.1342,.4347,-2.5961;-.6907,.8758,-1.1634;.0555,-1.8745,-.0399;-.3565,-1.4089,-.7843;-.3176,-1.4099,.7422; 1.6507098 0.7969030 0.7029688 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= 4.22D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 4.71660906e-01 9.72789820e-01 -1.20524390e+00 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 -0.001166920 -0.001399036 -0.003735584 0.002514639 -0.001080313 0.002524092 -0.000943835 0.003554348 0.001789948 0.003239910 0.001817418 0.001468633 -0.002249498 0.003980257 -0.000379856 -0.001397891 -0.003177607 -0.000329521 0.001799962 0.002491815 -0.001366340 -0.002913712 -0.000298383 0.001268581 0.000514334 -0.001233003 -0.000203653 0.000704786 -0.004589317 0.000280307 -0.000025318 -0.001402403 -0.001420170 -0.000272703 0.001578564 0.000660222 -0.000237683 -0.000461998 0.001631843 0.001312525 -0.001367911 -0.003350313 0.000870886 0.000257685 -0.000613137 -0.001311000 0.004523830 -0.001759031 0.000823944 -0.001305423 0.003004653 0.000869744 -0.002025799 -0.000766607 0.001749241 0.001622478 -0.001075598 -0.001881379 -0.001838354 0.003694198 -0.002000031 0.000353152 -0.001322665 0.004589317 0.001965413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320830196557 -535.320833296902 -0.000003100345 -535.320833241981 0.000000054921 -535.320833365160 -0.000000123179 -535.320833366199 -0.000000001039 -535.320833366294 -0.000000000095 -535.320833366293 0.000000000001 -535.320833366 7 5.336102681460e+02 -2.032258882787e+03 5.804402498233e+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) PT5409.100S Mon Apr 24 13:49:43 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 -0.611029 0.356028 0.254550 0.271664 -0.764361 0.299636 -0.640641 0.359523 0.446829 0.301828 -0.716699 0.439173 -0.681417 0.263433 0.425162 -0.724028 0.303397 0.400019 -0.652349 0.312752 0.356528 -0.00000 -19.14948 -19.14747 -19.13179 -19.12759 -19.12073 -19.10808 -19.10433 -1.04457 -1.03314 -1.02092 -1.01683 -1.00921 -0.99803 -0.98713 -0.56782 -0.56118 -0.54677 -0.54173 -0.53331 -0.51528 -0.51415 -0.44955 -0.43623 -0.41100 -0.40224 -0.39582 -0.37832 -0.36304 -0.34590 -0.34367 -0.32936 -0.32241 -0.32118 -0.30715 -0.29798 -0.00846 0.02239 0.03530 0.04216 0.05689 0.08211 0.09718 0.10675 0.11657 0.12494 0.13001 0.13353 0.13923 0.15613 0.15914 0.17364 0.18384 0.18545 0.19309 0.20576 0.21053 0.21291 0.22221 0.22673 0.23507 0.24332 0.24575 0.26089 0.26356 0.26580 0.27632 0.27761 0.27954 0.29860 0.30342 0.30875 0.33741 0.37469 0.39182 0.41337 0.44156 0.46205 0.48974 0.49795 0.50070 0.53495 0.54686 0.55888 0.56554 0.57863 0.58407 0.58681 0.60001 0.62438 0.63238 0.64274 0.91519 0.93194 0.93578 0.95428 0.95987 0.98417 0.99362 1.00585 1.00892 1.01461 1.02780 1.03048 1.04513 1.05168 1.05857 1.07094 1.07563 1.08986 1.10137 1.11751 1.12163 1.20183 1.21858 1.22868 1.25819 1.28351 1.29537 1.30483 1.32755 1.33516 1.33947 1.34422 1.36260 1.37315 1.39590 1.41930 1.42411 1.42962 1.46149 1.48806 1.50893 1.54094 1.56225 1.58858 1.59671 1.60510 1.63160 1.67028 1.67342 1.69478 1.73743 1.76330 1.77805 1.79752 1.81953 1.84220 2.00814 2.01195 2.01609 2.02978 2.03396 2.16424 2.17742 2.25704 2.27435 2.30034 2.30415 2.32792 2.34032 2.40584 2.46005 2.46979 2.47570 2.49600 2.52186 2.60585 2.65182 2.65890 2.69197 2.70414 2.73981 2.76788 2.78129 2.80506 3.06001 3.08490 3.09805 3.10531 3.10923 3.12081 3.12722 3.13544 3.14141 3.16173 3.17043 3.17881 3.19175 3.20965 3.28160 3.29776 3.30282 3.30940 3.31655 3.35363 3.39548 3.66622 3.67990 3.69540 3.70333 3.72161 3.73858 3.77720 3.87931 3.88860 3.90128 3.90271 3.91361 3.93117 3.94248 4.96284 4.97018 4.98988 4.99733 4.99871 5.02633 5.05292 5.34363 5.36571 5.38839 5.40903 5.42066 5.46297 5.48180 5.64316 5.64512 5.65103 5.65931 5.67636 5.68242 5.69276 49.85959 49.87078 49.87664 49.89959 49.92148 49.92587 49.96387 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 -0.620955 0.347135 0.262898 0.280662 -0.750364 0.297315 -0.632659 0.347645 0.440099 0.311473 -0.723369 0.430593 -0.678664 0.265654 0.420558 -0.696660 0.301438 0.381964 -0.644588 0.315633 0.344191 -0.00000 2.10816482e-01 8.16504471e-01 -1.32252448e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5358 2.0753 -3.3615 3.9867 -42.2357 -42.2683 -45.4206 2.8552 5.9809 4.2263 1.0725 1.0399 -2.1124 2.8552 5.9809 4.2263 6.3269 31.9009 -34.9917 5.9096 -32.2431 -2.1362 2.8059 5.2341 -1.7762 16.6015 -1084.4443 -425.5347 -272.4980 82.5766 36.7922 -23.6219 19.7952 41.3633 -3.5952 -242.1201 -235.6616 -122.4715 53.5106 -2.7482 -1.7452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3208334 2.43E-9 1.913E-5 -2.362849,0.4064363,1.9564127,0.1661873,-2.9925267,4.7150042 C01 [X(H14O7)] 0.3265273 -1.0499582 1.1185535 0.000010126 0.000019262 -0.000013105 0.000013252 -0.000015701 0.000016550 0.000001187 -0.000010086 0.000002201 -0.000007202 0.000006137 0.000020120 0.000007556 -0.000003013 -0.000014868 0.000002505 0.000013981 -0.000003725 0.000008472 -0.000008475 0.000033045 0.000000874 -0.000026406 -0.000017139 -0.000002744 -0.000018715 0.000014273 -0.000010386 0.000026941 -0.000001241 -0.000023684 -0.000066114 -0.000042746 0.000019252 0.000020990 0.000022048 -0.000027303 0.000004698 -0.000004530 -0.000005666 -0.000002009 0.000005962 0.000039079 0.000054761 0.000011644 -0.000028081 0.000007447 -0.000004882 0.000004402 0.000000129 -0.000012309 0.000003894 0.000007447 0.000010787 -0.000027133 -0.000022071 0.000003344 0.000023282 0.000002003 -0.000014085 -0.000001681 0.000008795 -0.000011344 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:-3.0764,.925,1.0133;-2.3219,.6216,1.5509;-3.3432,1.774,1.3773;3.6626,.9636,-.2417;-.4278,-1.8178,-.201;-.8332,-2.6889,-.2477;-1.4638,.694,-1.3088;-2.1975,.8482,-.6862;.5032,-1.9142,-.5402;-1.2321,-.2379,-1.1735;2.8934,.5897,-.6784;2.0997,1.0995,-.3675;2.0913,-1.926,-1.0562;2.2608,-2.1153,-1.9839;2.4844,-1.032,-.8922;-.6601,-.1566,1.9526;-.4031,-.5518,2.7907;-.5506,-.852,1.2635;.6374,1.7475,.1614;.3379,1.2917,.9634;-.0695,1.5345,-.488; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF83 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:-3.0764,.925,1.0133;-2.3219,.6216,1.5509;-3.3432,1.774,1.3773;3.6626,.9636,-.2417;-.4278,-1.8178,-.201;-.8332,-2.6889,-.2477;-1.4638,.694,-1.3088;-2.1975,.8481,-.6862;.5032,-1.9142,-.5402;-1.2321,-.2379,-1.1735;2.8934,.5897,-.6784;2.0997,1.0995,-.3675;2.0913,-1.926,-1.0562;2.2608,-2.1153,-1.9839;2.4844,-1.032,-.8922;-.6602,-.1566,1.9526;-.4031,-.5518,2.7907;-.5506,-.852,1.2635;.6374,1.7475,.1614;.3379,1.2917,.9634;-.0695,1.5345,-.488; Optimization 7H2O-solo/ CONF83 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/CONF83/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 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 19 19 2 3 8 16 11 6 9 18 8 10 21 13 12 15 19 14 15 17 18 20 21 0.9749 0.9614 1.915 1.8784 0.9603 0.962 0.9955 1.7586 0.9745 0.9698 1.8232 1.6699 0.9932 1.6861 1.6847 0.9618 0.9903 0.9616 0.9851 0.9698 0.9833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 8 8 10 1 4 4 12 9 9 14 2 2 17 12 12 20 7 1 1 1 2 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 19 19 21 3 8 8 16 9 18 18 10 21 21 7 12 15 15 14 15 15 17 18 18 20 21 21 19 106.3077 96.9886 119.9194 158.6807 106.847 120.5507 113.7169 104.0528 102.4297 101.3904 156.7711 107.3359 128.7829 109.8477 117.8421 108.6586 105.5069 126.3789 103.9618 106.8392 110.3 109.4706 102.851 161.2565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 5 11 11 5 5 11 11 5 9 12 15 18 9 12 15 18 13 19 13 16 13 19 13 16 19 5 1 4 19 5 1 4 -1 -1 -1 -1 -2 -2 -2 -2 174.5559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6363 171.6585 176.2942 179.001 179.6986 174.9646 168.4902 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 3 8 2 3 1 1 6 6 18 18 6 6 9 9 10 21 8 10 4 4 12 12 4 4 15 15 12 20 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 19 19 2 2 8 8 16 16 13 13 13 13 16 16 16 16 8 8 21 21 13 13 13 13 19 19 19 19 21 21 16 16 7 7 17 18 14 15 14 15 2 17 2 17 1 1 19 19 9 14 9 14 20 21 20 21 7 7 -140.3629 -16.3456 -0.6614 112.7256 -153.9174 -30.281 67.164 -173.8887 -156.752 -37.8047 -83.3027 53.8725 144.0524 -78.7724 58.7218 -46.5645 67.748 -39.5921 129.7707 -105.7096 -4.1568 120.363 -86.0093 163.2813 56.849 -53.8604 95.5936 -21.6702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00050 0.00070 0.00078 0.00097 0.00228 0.00370 0.00437 0.00476 0.00567 0.00745 0.00802 0.00863 0.01011 0.01086 0.01259 0.01445 0.01547 0.01657 0.01767 0.01858 0.02006 0.02031 0.02104 0.02272 0.02355 0.02444 0.02519 0.02710 0.02814 0.03196 0.04469 0.05477 0.06418 0.06921 0.07393 0.07617 0.08106 0.09237 0.10656 0.11391 0.19285 0.22707 0.41881 0.43462 0.44508 0.45947 0.46420 0.48991 0.49819 0.50111 0.50282 0.54055 0.54072 0.54200 0.54213 0.54580 Angle between quadratic step and forces= 71.07 degrees. 1 2 3 0.00150269 0.00000451 0.00000000 0.00000489 0.00000175 0.00000175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84224 1.81684 3.61874 3.54962 1.81478 1.81785 1.88131 3.32328 1.84146 1.83260 3.44539 3.15566 1.87681 3.18628 3.18358 1.81759 1.87143 1.81720 1.86159 1.83273 1.85813 1.85542 1.69277 2.09299 2.76950 1.86483 2.10401 1.98473 1.81606 1.78774 1.76960 2.73617 1.87337 2.24769 1.91720 2.05673 1.89645 1.84144 2.20573 1.81448 1.86470 1.92510 1.91062 1.79509 2.81446 3.04658 2.99562 2.99601 3.07691 3.12416 3.13633 3.05371 2.94071 -2.44979 -0.28528 -0.01154 1.96743 -2.68637 -0.52850 1.17223 -3.03493 -2.73584 -0.65982 -1.45391 0.94025 2.51419 -1.37484 1.02489 -0.81270 1.18243 -0.69101 2.26493 -1.84498 -0.07255 2.10073 -1.50114 2.84980 0.99220 -0.94004 1.66842 -0.37822 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00045 -0.00157 0.00005 -0.00003 0.00006 -0.00025 -0.00003 -0.00005 -0.00080 -0.00090 0.00008 -0.00239 -0.00023 -0.00002 0.00030 -0.00001 0.00000 -0.00005 0.00004 0.00005 0.00047 0.00092 -0.00032 0.00016 0.00039 -0.00074 -0.00003 0.00070 -0.00015 -0.00014 -0.00044 -0.00284 -0.00098 -0.00002 0.00122 0.00017 0.00056 -0.00010 -0.00008 -0.00026 0.00110 0.00005 -0.00043 -0.00071 -0.00032 0.00050 -0.00008 0.00030 -0.00028 0.00040 0.00007 0.00010 0.00133 -0.00206 -0.00133 -0.00139 -0.00118 -0.00226 -0.00125 -0.00197 -0.00096 0.00077 0.00148 0.00100 0.00171 0.00176 0.00170 -0.00046 -0.00058 -0.00622 -0.00529 -0.00000 0.00092 0.00617 0.00576 0.00023 -0.00017 0.00035 0.00015 0.00005 -0.00002 -0.00045 -0.00157 0.00005 -0.00003 0.00006 -0.00025 -0.00003 -0.00005 -0.00080 -0.00090 0.00008 -0.00239 -0.00023 -0.00002 0.00030 -0.00001 0.00000 -0.00005 0.00004 0.00005 0.00047 0.00092 -0.00032 0.00016 0.00039 -0.00074 -0.00003 0.00070 -0.00015 -0.00014 -0.00045 -0.00285 -0.00099 -0.00002 0.00122 0.00017 0.00056 -0.00010 -0.00008 -0.00026 0.00110 0.00004 -0.00043 -0.00071 -0.00032 0.00050 -0.00008 0.00030 -0.00028 0.00040 0.00007 0.00010 0.00133 -0.00206 -0.00132 -0.00139 -0.00118 -0.00226 -0.00125 -0.00197 -0.00096 0.00077 0.00148 0.00100 0.00171 0.00176 0.00170 -0.00046 -0.00058 -0.00622 -0.00529 -0.00000 0.00092 0.00617 0.00576 0.00023 -0.00017 0.00035 0.00015 1.84229 1.81682 3.61829 3.54805 1.81484 1.81782 1.88137 3.32303 1.84143 1.83255 3.44459 3.15476 1.87689 3.18390 3.18334 1.81757 1.87172 1.81718 1.86159 1.83268 1.85816 1.85547 1.69324 2.09391 2.76918 1.86500 2.10440 1.98400 1.81604 1.78844 1.76945 2.73603 1.87292 2.24484 1.91621 2.05671 1.89767 1.84161 2.20629 1.81438 1.86461 1.92484 1.91173 1.79513 2.81403 3.04587 2.99530 2.99651 3.07683 3.12446 3.13605 3.05411 2.94078 -2.44970 -0.28395 -0.01360 1.96611 -2.68776 -0.52969 1.16997 -3.03618 -2.73780 -0.66077 -1.45314 0.94173 2.51519 -1.37313 1.02665 -0.81100 1.18197 -0.69160 2.25871 -1.85027 -0.07255 2.10165 -1.49498 2.85556 0.99243 -0.94021 1.66878 -0.37807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.007052 0.001504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.369628e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 382.9049356626 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) -0.0174042110 0.000000 0.974871 0.000000 0.961432 1.549545 0.000000 6.855061 6.256635 7.235973 0.000000 4.001594 3.550701 4.887848 4.946671 0.000000 4.436525 4.051024 5.371955 5.792529 0.961964 0.000000 2.836575 2.986556 3.451579 5.243272 2.934161 3.601021 0.000000 1.914953 2.252044 2.535350 5.878077 3.236373 3.816288 0.974459 0.000000 4.825818 4.334099 5.663403 4.284051 0.995548 1.572131 3.355985 3.865945 0.000000 3.088120 3.057652 3.874431 5.125475 2.022010 2.650178 0.969769 1.532627 2.494463 0.000000 6.213934 5.671873 6.672532 0.960343 4.129690 4.982204 4.403775 5.097387 3.464385 4.236705 0.000000 5.360017 4.843517 5.755371 1.573859 3.863499 4.792527 3.707990 4.316311 3.414860 3.679594 0.993164 0.000000 6.254375 5.724001 7.010397 3.388559 2.662541 3.128653 4.423491 5.121187 1.669902 3.729421 2.667420 3.102926 0.000000 6.834685 6.402085 7.604495 3.805173 3.239736 3.593937 4.713863 5.508347 2.283407 4.047408 3.069405 3.601813 0.961826 0.000000 6.195462 5.639487 6.854524 2.407012 3.094543 3.763935 4.329065 5.049457 2.197147 3.810769 1.686107 2.228551 0.990317 1.554077 0.000000 2.808989 1.878380 3.355071 4.975556 2.729761 3.359167 3.464926 3.214969 3.264445 3.179045 4.484030 3.818029 4.444581 5.278648 4.329810 0.000000 3.533652 2.568213 4.006366 5.293589 3.248607 3.739503 4.413909 4.155531 3.711071 4.062104 4.919796 4.354890 4.786324 5.686559 4.704433 0.961619 0.000000 3.098431 2.321998 3.834999 4.828439 1.758605 2.395384 3.137021 3.066637 2.343543 2.604013 4.208434 3.673289 3.676205 4.477231 3.727048 0.985111 1.563329 0.000000 3.898008 3.457688 4.162168 3.151080 3.738571 4.691619 2.772419 3.092504 3.730723 3.036259 2.671178 1.684676 4.134148 4.707277 3.499566 2.918393 3.644470 3.063217 0.000000 3.434321 2.805131 3.735506 3.551625 3.407519 4.322458 2.960799 3.057145 3.544895 3.061262 3.117511 2.216395 4.184174 4.898124 3.667480 2.017916 2.699356 2.339905 0.969837 0.000000 3.415721 3.172385 3.775400 3.783589 3.383533 4.298583 1.823223 2.244668 3.496322 2.227773 3.115665 2.215689 4.119112 4.581314 3.643134 3.027371 3.900482 2.999140 0.983279 1.526966 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:-3.3731,-.0251,.0988;-2.783,-.0057,-.677;-3.9593,-.7767,-.0266;3.14,-2.0214,-.6672;.1547,1.8622,.022;.0336,2.8164,.0398;-1.0919,-.1276,1.7816;-2.0013,-.096,1.4331;1.1355,1.6952,.0556;-.678,.6772,1.433;2.6837,-1.4004,-.0941;1.7268,-1.6657,-.0727;2.7477,1.2606,.0793;3.2541,1.4562,.8733;2.8133,.2799,-.0417;-1.1994,.1985,-1.6662;-1.1342,.4347,-2.5961;-.6907,.8758,-1.1634;.0555,-1.8745,-.0399;-.3565,-1.4089,-.7843;-.3176,-1.4099,.7422; 1.6507098 0.7969030 0.7029688 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= 4.22D-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 -535.320833366312 -535.320833366 1 5.336102617831e+02 -2.032258882868e+03 5.804402562667e+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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. 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= 3.10D+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= 1.57D+00 2.66D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.52D-02 1.72D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.18D-05 1.12D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.22D-08 2.81D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.59D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.19D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.872 0.146 60.300 0.393 1.079 56.682 73.930 0.709 71.151 0.400 1.671 69.027 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1603.800S Mon Apr 24 13:53:08 2023 -19.14948 -19.14747 -19.13179 -19.12759 -19.12073 -19.10808 -19.10433 -1.04457 -1.03314 -1.02092 -1.01683 -1.00921 -0.99803 -0.98713 -0.56782 -0.56118 -0.54677 -0.54173 -0.53331 -0.51528 -0.51415 -0.44955 -0.43623 -0.41100 -0.40224 -0.39582 -0.37832 -0.36304 -0.34590 -0.34367 -0.32936 -0.32241 -0.32118 -0.30715 -0.29798 -0.00846 0.02239 0.03530 0.04216 0.05689 0.08211 0.09718 0.10675 0.11657 0.12494 0.13001 0.13354 0.13923 0.15613 0.15914 0.17364 0.18384 0.18545 0.19309 0.20576 0.21053 0.21291 0.22221 0.22673 0.23507 0.24332 0.24575 0.26089 0.26356 0.26580 0.27632 0.27761 0.27954 0.29860 0.30342 0.30875 0.33741 0.37469 0.39182 0.41337 0.44156 0.46205 0.48974 0.49795 0.50070 0.53495 0.54686 0.55888 0.56554 0.57863 0.58407 0.58681 0.60001 0.62438 0.63238 0.64274 0.91519 0.93194 0.93578 0.95428 0.95987 0.98417 0.99362 1.00585 1.00892 1.01461 1.02780 1.03048 1.04513 1.05168 1.05857 1.07094 1.07563 1.08986 1.10137 1.11751 1.12163 1.20183 1.21858 1.22868 1.25819 1.28351 1.29537 1.30483 1.32755 1.33516 1.33947 1.34422 1.36260 1.37315 1.39590 1.41930 1.42411 1.42962 1.46149 1.48806 1.50893 1.54094 1.56225 1.58858 1.59671 1.60510 1.63160 1.67028 1.67342 1.69478 1.73743 1.76330 1.77805 1.79752 1.81953 1.84220 2.00814 2.01195 2.01609 2.02978 2.03396 2.16424 2.17742 2.25704 2.27435 2.30034 2.30415 2.32792 2.34032 2.40584 2.46005 2.46979 2.47570 2.49600 2.52186 2.60585 2.65182 2.65890 2.69197 2.70414 2.73981 2.76788 2.78129 2.80506 3.06001 3.08490 3.09805 3.10531 3.10923 3.12081 3.12722 3.13544 3.14141 3.16173 3.17043 3.17881 3.19175 3.20965 3.28160 3.29776 3.30282 3.30940 3.31655 3.35363 3.39548 3.66622 3.67990 3.69540 3.70333 3.72161 3.73858 3.77720 3.87931 3.88860 3.90128 3.90271 3.91361 3.93117 3.94248 4.96284 4.97018 4.98988 4.99733 4.99871 5.02634 5.05292 5.34363 5.36571 5.38839 5.40903 5.42066 5.46297 5.48180 5.64317 5.64512 5.65103 5.65931 5.67636 5.68242 5.69276 49.85959 49.87078 49.87664 49.89959 49.92148 49.92587 49.96387 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 -0.620955 0.347135 0.262898 0.280662 -0.750364 0.297315 -0.632659 0.347645 0.440099 0.311473 -0.723369 0.430593 -0.678664 0.265654 0.420558 -0.696660 0.301438 0.381964 -0.644588 0.315633 0.344191 -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 -0.010922 -0.012950 0.026458 -0.012113 0.007548 -0.013258 0.015237 0.00000 2.10816376e-01 8.16503814e-01 -1.32252432e+00 6.78719120e+01 1.46428680e-01 6.02995799e+01 3.92792392e-01 1.07851688e+00 5.66816733e+01 -0.7693 -0.0005 -0.0004 0.0010 1.7120 3.0580 37.6451 42.7710 52.7042 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 37.6448 42.7688 52.7038 70.5897 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-0.510984 19 0.578488e+00 -0.237705 -0.547337 20 0.562813e+00 -0.249636 -0.574808 21 0.490845e+00 -0.309056 -0.711627 22 0.379152e+00 -0.421187 -0.969819 23 0.350495e+00 -0.455318 -1.048409 24 0.337462e+00 -0.471775 -1.086301 25 0.307276e+00 -0.512472 -1.180010 26 0.290187e+00 -0.537322 -1.237229 27 0.280777e+00 -0.551638 -1.270195 28 0.255715e+00 -0.592243 -1.363690 29 0.237506e+00 -0.624326 -1.437563 0.266394e+07 6.425525 14.795317 1 0.601987e+01 0.779587 1.795066 2 0.536241e+01 0.729360 1.679414 3 0.445304e+01 0.648657 1.493588 4 0.346395e+01 0.539572 1.242410 5 0.312747e+01 0.495193 1.140225 6 0.255076e+01 0.406670 0.936393 7 0.194297e+01 0.288465 0.664216 8 0.187525e+01 0.273060 0.628745 9 0.166571e+01 0.221601 0.510254 10 0.160479e+01 0.205417 0.472990 11 0.160111e+01 0.204422 0.470699 12 0.154448e+01 0.188782 0.434686 13 0.152428e+01 0.183066 0.421525 14 0.146355e+01 0.165406 0.380862 15 0.137410e+01 0.138018 0.317798 16 0.131033e+01 0.117381 0.270279 17 0.129554e+01 0.112450 0.258927 18 0.128095e+01 0.107533 0.247604 19 0.126462e+01 0.101961 0.234774 20 0.125283e+01 0.097893 0.225408 21 0.120066e+01 0.079421 0.182874 22 0.112750e+01 0.052116 0.120003 23 0.111061e+01 0.045562 0.104911 24 0.110323e+01 0.042664 0.098238 25 0.108687e+01 0.036178 0.083303 26 0.107811e+01 0.032662 0.075207 27 0.107344e+01 0.030779 0.070870 28 0.106160e+01 0.025959 0.059774 29 0.105354e+01 0.022652 0.052158 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.902530e+06 5.955462 13.712958 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5358 2.0753 -3.3615 3.9867 -42.2357 -42.2683 -45.4206 2.8552 5.9809 4.2263 1.0725 1.0399 -2.1124 2.8552 5.9809 4.2263 6.3269 31.9008 -34.9916 5.9096 -32.2431 -2.1362 2.8059 5.2341 -1.7762 16.6015 -1084.4444 -425.5347 -272.4980 82.5766 36.7922 -23.6219 19.7952 41.3633 -3.5952 -242.1201 -235.6616 -122.4715 53.5106 -2.7482 -1.7452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3208334 2.223E-9 1.914E-5 0.1758357 0.1929439 -535.1278895 -535.1269453 -535.1887537 -2.3628494,0.4064368,1.9564127,0.1661893,-2.9925268,4.7150044 C01 [X(H14O7)] 0.3265273 -1.0499575 1.1185534 -0.8507709 0.1194135 0.1199432 0.0796519 -0.5315452 0.1122213 0.1035644 0.1304014 -0.6559858 0.5961501 -0.1680018 0.0311376 -0.175691 0.3466806 -0.0932421 0.0484956 -0.0865372 0.2793399 0.3438985 -0.0169936 -0.0421195 0.021383 0.2255321 -0.0606058 -0.0064714 -0.0866805 0.2494713 0.2782232 0.0014718 -0.0292893 -0.048072 0.2354542 -0.0719029 -0.0734261 -0.0735558 0.2813553 -0.9551582 0.0417182 0.130265 0.096219 -0.6064492 -0.0527259 0.1411665 -0.0280948 -0.8155944 0.2920148 0.029926 0.0231607 -0.0152874 0.2015583 -0.0198598 0.0125828 -0.0374534 0.3021465 -0.8564843 0.0383856 -0.0863149 0.0055983 -0.6429545 -0.1212165 -0.0991451 -0.0867436 -0.7576072 0.430355 -0.06161 -0.1224403 -0.0830668 0.2626744 0.083288 -0.1337102 0.0484279 0.5157912 1.0057365 -0.0082853 -0.2896705 0.0174959 0.2261692 -0.0212217 -0.2734962 -0.0150207 0.3620623 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-0.0766988 -0.0740194 0.3764674 0.5740516 0.119516 0.1772622 0.1251993 0.3559956 0.0720655 0.2489527 0.0854496 0.4062391 66.131175|-1.434729|60.4368421|-3.1900681|2.2970713|58.2851482 0.000010134 0.000019265 -0.000013100 0.000013242 -0.000015697 0.000016546 0.000001188 -0.000010090 0.000002201 -0.000007204 0.000006136 0.000020120 0.000007585 -0.000003033 -0.000014887 0.000002519 0.000013998 -0.000003728 0.000008466 -0.000008480 0.000033036 0.000000866 -0.000026404 -0.000017136 -0.000002796 -0.000018720 0.000014288 -0.000010385 0.000026937 -0.000001243 -0.000023684 -0.000066120 -0.000042744 0.000019253 0.000020999 0.000022046 -0.000027295 0.000004684 -0.000004518 -0.000005664 -0.000002013 0.000005943 0.000039083 0.000054783 0.000011648 -0.000028074 0.000007413 -0.000004885 0.000004396 0.000000135 -0.000012332 0.000003891 0.000007473 0.000010830 -0.000027195 -0.000022163 0.000003337 0.000023296 0.000002057 -0.000014142 -0.000001621 0.000008839 -0.000011281 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:-3.0764,.925,1.0133;-2.3219,.6216,1.5509;-3.3432,1.774,1.3773;3.6626,.9636,-.2417;-.4278,-1.8178,-.201;-.8332,-2.6889,-.2477;-1.4638,.694,-1.3088;-2.1975,.8482,-.6862;.5032,-1.9142,-.5402;-1.2321,-.2379,-1.1735;2.8934,.5897,-.6784;2.0997,1.0995,-.3675;2.0913,-1.926,-1.0562;2.2608,-2.1153,-1.9839;2.4844,-1.032,-.8922;-.6601,-.1566,1.9526;-.4031,-.5518,2.7907;-.5506,-.852,1.2635;.6374,1.7475,.1614;.3379,1.2917,.9634;-.0695,1.5345,-.488; 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:-3.0764,.925,1.0133;-2.3219,.6216,1.5509;-3.3432,1.774,1.3773;3.6626,.9636,-.2417;-.4278,-1.8178,-.201;-.8332,-2.6889,-.2477;-1.4638,.694,-1.3088;-2.1975,.8481,-.6862;.5032,-1.9142,-.5402;-1.2321,-.2379,-1.1735;2.8934,.5897,-.6784;2.0997,1.0995,-.3675;2.0913,-1.926,-1.0562;2.2608,-2.1153,-1.9839;2.4844,-1.032,-.8922;-.6602,-.1566,1.9526;-.4031,-.5518,2.7907;-.5506,-.852,1.2635;.6374,1.7475,.1614;.3379,1.2917,.9634;-.0695,1.5345,-.488; 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/ CONF83 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 35 382.9049356626 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) -0.0174042110 0.000000 0.974871 0.000000 0.961432 1.549545 0.000000 6.855061 6.256635 7.235973 0.000000 4.001594 3.550701 4.887848 4.946671 0.000000 4.436525 4.051024 5.371955 5.792529 0.961964 0.000000 2.836575 2.986556 3.451579 5.243272 2.934161 3.601021 0.000000 1.914953 2.252044 2.535350 5.878077 3.236373 3.816288 0.974459 0.000000 4.825818 4.334099 5.663403 4.284051 0.995548 1.572131 3.355985 3.865945 0.000000 3.088120 3.057652 3.874431 5.125475 2.022010 2.650178 0.969769 1.532627 2.494463 0.000000 6.213934 5.671873 6.672532 0.960343 4.129690 4.982204 4.403775 5.097387 3.464385 4.236705 0.000000 5.360017 4.843517 5.755371 1.573859 3.863499 4.792527 3.707990 4.316311 3.414860 3.679594 0.993164 0.000000 6.254375 5.724001 7.010397 3.388559 2.662541 3.128653 4.423491 5.121187 1.669902 3.729421 2.667420 3.102926 0.000000 6.834685 6.402085 7.604495 3.805173 3.239736 3.593937 4.713863 5.508347 2.283407 4.047408 3.069405 3.601813 0.961826 0.000000 6.195462 5.639487 6.854524 2.407012 3.094543 3.763935 4.329065 5.049457 2.197147 3.810769 1.686107 2.228551 0.990317 1.554077 0.000000 2.808989 1.878380 3.355071 4.975556 2.729761 3.359167 3.464926 3.214969 3.264445 3.179045 4.484030 3.818029 4.444581 5.278648 4.329810 0.000000 3.533652 2.568213 4.006366 5.293589 3.248607 3.739503 4.413909 4.155531 3.711071 4.062104 4.919796 4.354890 4.786324 5.686559 4.704433 0.961619 0.000000 3.098431 2.321998 3.834999 4.828439 1.758605 2.395384 3.137021 3.066637 2.343543 2.604013 4.208434 3.673289 3.676205 4.477231 3.727048 0.985111 1.563329 0.000000 3.898008 3.457688 4.162168 3.151080 3.738571 4.691619 2.772419 3.092504 3.730723 3.036259 2.671178 1.684676 4.134148 4.707277 3.499566 2.918393 3.644470 3.063217 0.000000 3.434321 2.805131 3.735506 3.551625 3.407519 4.322458 2.960799 3.057145 3.544895 3.061262 3.117511 2.216395 4.184174 4.898124 3.667480 2.017916 2.699356 2.339905 0.969837 0.000000 3.415721 3.172385 3.775400 3.783589 3.383533 4.298583 1.823223 2.244668 3.496322 2.227773 3.115665 2.215689 4.119112 4.581314 3.643134 3.027371 3.900482 2.999140 0.983279 1.526966 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:-3.3731,-.0251,.0988;-2.783,-.0057,-.677;-3.9593,-.7767,-.0266;3.14,-2.0214,-.6672;.1547,1.8622,.022;.0336,2.8164,.0398;-1.0919,-.1276,1.7816;-2.0013,-.096,1.4331;1.1355,1.6952,.0556;-.678,.6772,1.433;2.6837,-1.4004,-.0941;1.7268,-1.6657,-.0727;2.7477,1.2606,.0793;3.2541,1.4562,.8733;2.8133,.2799,-.0417;-1.1994,.1985,-1.6662;-1.1342,.4347,-2.5961;-.6907,.8758,-1.1634;.0555,-1.8745,-.0399;-.3565,-1.4089,-.7843;-.3176,-1.4099,.7422; 1.6507098 0.7969030 0.7029688 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= 4.22D-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 -535.320833366304 -535.320833366 1 5.336102712704e+02 -2.032258885280e+03 5.804402491916e+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. PT40.300S Mon Apr 24 13:53:14 2023 -19.14948 -19.14747 -19.13179 -19.12759 -19.12073 -19.10808 -19.10433 -1.04457 -1.03314 -1.02092 -1.01683 -1.00921 -0.99803 -0.98713 -0.56782 -0.56118 -0.54677 -0.54173 -0.53331 -0.51528 -0.51415 -0.44955 -0.43623 -0.41100 -0.40224 -0.39582 -0.37832 -0.36304 -0.34590 -0.34367 -0.32936 -0.32241 -0.32118 -0.30715 -0.29798 -0.00846 0.02239 0.03530 0.04216 0.05689 0.08211 0.09718 0.10675 0.11657 0.12494 0.13001 0.13353 0.13923 0.15613 0.15914 0.17364 0.18384 0.18545 0.19309 0.20576 0.21053 0.21291 0.22221 0.22673 0.23507 0.24332 0.24575 0.26089 0.26356 0.26580 0.27632 0.27761 0.27954 0.29860 0.30342 0.30875 0.33741 0.37469 0.39182 0.41337 0.44156 0.46205 0.48974 0.49795 0.50070 0.53495 0.54686 0.55888 0.56554 0.57863 0.58407 0.58681 0.60001 0.62438 0.63238 0.64274 0.91519 0.93194 0.93578 0.95428 0.95987 0.98417 0.99362 1.00585 1.00892 1.01461 1.02780 1.03048 1.04513 1.05168 1.05857 1.07094 1.07563 1.08986 1.10137 1.11751 1.12163 1.20183 1.21858 1.22868 1.25819 1.28351 1.29537 1.30483 1.32755 1.33516 1.33947 1.34422 1.36260 1.37315 1.39590 1.41930 1.42411 1.42962 1.46149 1.48806 1.50893 1.54094 1.56225 1.58858 1.59671 1.60510 1.63160 1.67028 1.67342 1.69478 1.73743 1.76330 1.77805 1.79752 1.81953 1.84220 2.00814 2.01195 2.01609 2.02978 2.03396 2.16424 2.17742 2.25704 2.27435 2.30034 2.30415 2.32792 2.34032 2.40584 2.46005 2.46979 2.47570 2.49600 2.52186 2.60585 2.65182 2.65890 2.69197 2.70414 2.73981 2.76788 2.78129 2.80506 3.06001 3.08490 3.09805 3.10531 3.10923 3.12081 3.12722 3.13544 3.14141 3.16173 3.17043 3.17881 3.19175 3.20965 3.28160 3.29776 3.30282 3.30940 3.31655 3.35363 3.39548 3.66622 3.67990 3.69540 3.70333 3.72161 3.73858 3.77720 3.87931 3.88860 3.90128 3.90271 3.91361 3.93117 3.94248 4.96284 4.97018 4.98988 4.99733 4.99871 5.02633 5.05292 5.34363 5.36571 5.38839 5.40903 5.42066 5.46297 5.48180 5.64316 5.64512 5.65103 5.65931 5.67636 5.68242 5.69276 49.85959 49.87078 49.87664 49.89959 49.92148 49.92587 49.96387 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 -0.620955 0.347135 0.262898 0.280662 -0.750364 0.297315 -0.632659 0.347645 0.440099 0.311473 -0.723369 0.430593 -0.678664 0.265654 0.420558 -0.696660 0.301438 0.381964 -0.644588 0.315633 0.344191 -0.00000 0.5358 2.0753 -3.3615 3.9867 -42.2356 -42.2683 -45.4206 2.8552 5.9809 4.2263 1.0725 1.0399 -2.1124 2.8552 5.9809 4.2263 6.3269 31.9009 -34.9917 5.9096 -32.2431 -2.1362 2.8059 5.2341 -1.7762 16.6015 -1084.4443 -425.5346 -272.4980 82.5766 36.7922 -23.6219 19.7952 41.3633 -3.5952 -242.1201 -235.6616 -122.4715 53.5106 -2.7482 -1.7452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3208334 RMSD=3.560e-09 Dipole=0.3265273,-1.0499585,1.1185534 Quadrupole=-2.3628494,0.4064363,1.9564131,0.1661864,-2.9925264,4.7150036 PG=C01 [X(H14O7)] 0 -3.0764331069 0.9250426048 1.0133414861 0 -2.3219116194 0.6216151473 1.5509314713 0 -3.3431541007 1.7740071893 1.3773066754 0 3.6626447061 0.9635683661 -0.2417285267 0 -0.4278401526 -1.8177674611 -0.2010332407 0 -0.8332326602 -2.6888882228 -0.2477332992 0 -1.4638188855 0.6939937557 -1.3087808423 0 -2.1974652476 0.8481502926 -0.6862309102 0 0.5031713378 -1.9142337159 -0.5401903485 0 -1.2321100123 -0.2379253447 -1.1735429053 0 2.8933615252 0.5897318002 -0.6784292816 0 2.0997196521 1.0994827319 -0.3675263671 0 2.0913031944 -1.9260419534 -1.0562056323 0 2.2608136929 -2.1152512567 -1.983877915 0 2.4843775101 -1.0319903672 -0.8922191456 0 -0.6601497891 -0.1565535525 1.9525676679 0 -0.4031015812 -0.551824853 2.7906594537 0 -0.550623451 -0.852024447 1.263533482 0 0.6373705266 1.7474620766 0.1614274622 0 0.3378922221 1.2917165468 0.9634201479 0 -0.0695057794 1.5344743089 -0.4880342887 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:-3.0764,.925,1.0133;-2.3219,.6216,1.5509;-3.3432,1.774,1.3773;3.6626,.9636,-.2417;-.4278,-1.8178,-.201;-.8332,-2.6889,-.2477;-1.4638,.694,-1.3088;-2.1975,.8481,-.6862;.5032,-1.9142,-.5402;-1.2321,-.2379,-1.1735;2.8934,.5897,-.6784;2.0997,1.0995,-.3675;2.0913,-1.926,-1.0562;2.2608,-2.1153,-1.9839;2.4844,-1.032,-.8922;-.6602,-.1566,1.9526;-.4031,-.5518,2.7907;-.5506,-.852,1.2635;.6374,1.7475,.1614;.3379,1.2917,.9634;-.0695,1.5345,-.488; 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/ CONF83 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 35 382.9049356626 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) -0.0174042110 0.000000 0.974871 0.000000 0.961432 1.549545 0.000000 6.855061 6.256635 7.235973 0.000000 4.001594 3.550701 4.887848 4.946671 0.000000 4.436525 4.051024 5.371955 5.792529 0.961964 0.000000 2.836575 2.986556 3.451579 5.243272 2.934161 3.601021 0.000000 1.914953 2.252044 2.535350 5.878077 3.236373 3.816288 0.974459 0.000000 4.825818 4.334099 5.663403 4.284051 0.995548 1.572131 3.355985 3.865945 0.000000 3.088120 3.057652 3.874431 5.125475 2.022010 2.650178 0.969769 1.532627 2.494463 0.000000 6.213934 5.671873 6.672532 0.960343 4.129690 4.982204 4.403775 5.097387 3.464385 4.236705 0.000000 5.360017 4.843517 5.755371 1.573859 3.863499 4.792527 3.707990 4.316311 3.414860 3.679594 0.993164 0.000000 6.254375 5.724001 7.010397 3.388559 2.662541 3.128653 4.423491 5.121187 1.669902 3.729421 2.667420 3.102926 0.000000 6.834685 6.402085 7.604495 3.805173 3.239736 3.593937 4.713863 5.508347 2.283407 4.047408 3.069405 3.601813 0.961826 0.000000 6.195462 5.639487 6.854524 2.407012 3.094543 3.763935 4.329065 5.049457 2.197147 3.810769 1.686107 2.228551 0.990317 1.554077 0.000000 2.808989 1.878380 3.355071 4.975556 2.729761 3.359167 3.464926 3.214969 3.264445 3.179045 4.484030 3.818029 4.444581 5.278648 4.329810 0.000000 3.533652 2.568213 4.006366 5.293589 3.248607 3.739503 4.413909 4.155531 3.711071 4.062104 4.919796 4.354890 4.786324 5.686559 4.704433 0.961619 0.000000 3.098431 2.321998 3.834999 4.828439 1.758605 2.395384 3.137021 3.066637 2.343543 2.604013 4.208434 3.673289 3.676205 4.477231 3.727048 0.985111 1.563329 0.000000 3.898008 3.457688 4.162168 3.151080 3.738571 4.691619 2.772419 3.092504 3.730723 3.036259 2.671178 1.684676 4.134148 4.707277 3.499566 2.918393 3.644470 3.063217 0.000000 3.434321 2.805131 3.735506 3.551625 3.407519 4.322458 2.960799 3.057145 3.544895 3.061262 3.117511 2.216395 4.184174 4.898124 3.667480 2.017916 2.699356 2.339905 0.969837 0.000000 3.415721 3.172385 3.775400 3.783589 3.383533 4.298583 1.823223 2.244668 3.496322 2.227773 3.115665 2.215689 4.119112 4.581314 3.643134 3.027371 3.900482 2.999140 0.983279 1.526966 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:-3.3731,-.0251,.0988;-2.783,-.0057,-.677;-3.9593,-.7767,-.0266;3.14,-2.0214,-.6672;.1547,1.8622,.022;.0336,2.8164,.0398;-1.0919,-.1276,1.7816;-2.0013,-.096,1.4331;1.1355,1.6952,.0556;-.678,.6772,1.433;2.6837,-1.4004,-.0941;1.7268,-1.6657,-.0727;2.7477,1.2606,.0793;3.2541,1.4562,.8733;2.8133,.2799,-.0417;-1.1994,.1985,-1.6662;-1.1342,.4347,-2.5961;-.6907,.8758,-1.1634;.0555,-1.8745,-.0399;-.3565,-1.4089,-.7843;-.3176,-1.4099,.7422; 1.6507098 0.7969030 0.7029688 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= 4.22D-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 -535.320833366304 -535.320833366 1 5.336102712704e+02 -2.032258885280e+03 5.804402491916e+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 7.0897 174.88 0.0241 0.000 35 36 0.69992 -535.060290016 2 Singlet-A 7.3324 169.09 0.0238 0.000 34 36 0.69610 3 Singlet-A 7.6738 161.57 0.0301 0.000 32 36 0.63211 32 37 -0.18919 32 39 0.12725 33 36 -0.13786 35 37 -0.13065 4 Singlet-A 7.7315 160.36 0.0466 0.000 32 36 0.14061 33 36 0.64019 33 37 0.13009 33 38 -0.16103 34 37 0.10168 5 Singlet-A 7.8141 158.67 0.0361 0.000 29 36 0.10882 31 36 0.64792 31 37 0.20697 6 Singlet-A 7.9991 155.00 0.0033 0.000 30 36 0.19787 32 36 0.15842 35 37 0.63797 7 Singlet-A 8.0485 154.05 0.0617 0.000 29 36 -0.18366 29 37 0.11239 30 36 0.60540 34 37 0.11246 35 37 -0.19732 8 Singlet-A 8.1186 152.72 0.0746 0.000 29 36 0.61463 30 36 0.18387 30 37 0.10264 34 37 -0.10882 9 Singlet-A 8.2474 150.33 0.0093 0.000 29 36 0.15070 33 36 -0.14576 33 38 -0.12788 34 37 0.58932 34 38 -0.19329 35 38 -0.14729 10 Singlet-A 8.3725 148.09 0.0044 0.000 33 37 -0.11731 33 38 0.11474 34 37 0.27133 34 38 0.21462 35 38 0.56581 11 Singlet-A 8.3892 147.79 0.0116 0.000 32 36 -0.16149 32 37 -0.32735 32 39 0.25581 35 37 0.13569 35 39 0.48315 12 Singlet-A 8.4144 147.35 0.0210 0.000 33 36 -0.12937 33 37 0.27760 33 38 -0.28870 33 40 -0.12533 34 37 -0.18398 34 38 -0.31817 35 38 0.35329 35 39 0.12901 13 Singlet-A 8.5313 145.33 0.0154 0.000 28 36 -0.11800 32 36 0.14741 32 37 0.41136 32 39 -0.22422 35 39 0.45398 14 Singlet-A 8.5654 144.75 0.0332 0.000 33 36 -0.11293 33 37 0.36728 33 38 -0.25404 34 38 0.48696 15 Singlet-A 8.6221 143.80 0.0033 0.000 31 36 -0.22663 31 37 0.56684 31 38 -0.15534 31 40 0.22301 16 Singlet-A 8.7610 141.52 0.0193 0.000 28 36 0.27715 33 37 0.37377 33 38 0.35414 33 40 0.20348 34 38 -0.13702 34 39 0.25897 17 Singlet-A 8.7873 141.10 0.0074 0.000 28 36 0.36250 33 37 -0.28162 33 38 -0.23219 33 40 -0.13091 34 39 0.40942 18 Singlet-A 8.8110 140.72 0.0069 0.000 28 36 -0.44840 34 39 0.49690 19 Singlet-A 8.9530 138.48 0.0133 0.000 32 37 0.38043 32 39 0.55219 20 Singlet-A 9.0000 137.76 0.0069 0.000 29 36 -0.12849 29 37 0.21744 29 38 0.13167 30 37 0.30727 30 38 0.13920 31 37 0.15212 31 38 0.47426 32 39 -0.10990 PT1511.900S Mon Apr 24 13:56:25 2023 -19.14948 -19.14747 -19.13179 -19.12759 -19.12073 -19.10808 -19.10433 -1.04457 -1.03314 -1.02092 -1.01683 -1.00921 -0.99803 -0.98713 -0.56782 -0.56118 -0.54677 -0.54173 -0.53331 -0.51528 -0.51415 -0.44955 -0.43623 -0.41100 -0.40224 -0.39582 -0.37832 -0.36304 -0.34590 -0.34367 -0.32936 -0.32241 -0.32118 -0.30715 -0.29798 -0.00846 0.02239 0.03530 0.04216 0.05689 0.08211 0.09718 0.10675 0.11657 0.12494 0.13001 0.13353 0.13923 0.15613 0.15914 0.17364 0.18384 0.18545 0.19309 0.20576 0.21053 0.21291 0.22221 0.22673 0.23507 0.24332 0.24575 0.26089 0.26356 0.26580 0.27632 0.27761 0.27954 0.29860 0.30342 0.30875 0.33741 0.37469 0.39182 0.41337 0.44156 0.46205 0.48974 0.49795 0.50070 0.53495 0.54686 0.55888 0.56554 0.57863 0.58407 0.58681 0.60001 0.62438 0.63238 0.64274 0.91519 0.93194 0.93578 0.95428 0.95987 0.98417 0.99362 1.00585 1.00892 1.01461 1.02780 1.03048 1.04513 1.05168 1.05857 1.07094 1.07563 1.08986 1.10137 1.11751 1.12163 1.20183 1.21858 1.22868 1.25819 1.28351 1.29537 1.30483 1.32755 1.33516 1.33947 1.34422 1.36260 1.37315 1.39590 1.41930 1.42411 1.42962 1.46149 1.48806 1.50893 1.54094 1.56225 1.58858 1.59671 1.60510 1.63160 1.67028 1.67342 1.69478 1.73743 1.76330 1.77805 1.79752 1.81953 1.84220 2.00814 2.01195 2.01609 2.02978 2.03396 2.16424 2.17742 2.25704 2.27435 2.30034 2.30415 2.32792 2.34032 2.40584 2.46005 2.46979 2.47570 2.49600 2.52186 2.60585 2.65182 2.65890 2.69197 2.70414 2.73981 2.76788 2.78129 2.80506 3.06001 3.08490 3.09805 3.10531 3.10923 3.12081 3.12722 3.13544 3.14141 3.16173 3.17043 3.17881 3.19175 3.20965 3.28160 3.29776 3.30282 3.30940 3.31655 3.35363 3.39548 3.66622 3.67990 3.69540 3.70333 3.72161 3.73858 3.77720 3.87931 3.88860 3.90128 3.90271 3.91361 3.93117 3.94248 4.96284 4.97018 4.98988 4.99733 4.99871 5.02633 5.05292 5.34363 5.36571 5.38839 5.40903 5.42066 5.46297 5.48180 5.64316 5.64512 5.65103 5.65931 5.67636 5.68242 5.69276 49.85959 49.87078 49.87664 49.89959 49.92148 49.92587 49.96387 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 -0.620955 0.347135 0.262898 0.280662 -0.750364 0.297315 -0.632659 0.347645 0.440099 0.311473 -0.723369 0.430593 -0.678664 0.265654 0.420558 -0.696660 0.301438 0.381964 -0.644588 0.315633 0.344191 -0.00000 0.5358 2.0753 -3.3615 3.9867 -42.2356 -42.2683 -45.4206 2.8552 5.9809 4.2263 1.0725 1.0399 -2.1124 2.8552 5.9809 4.2263 6.3269 31.9009 -34.9917 5.9096 -32.2431 -2.1362 2.8059 5.2341 -1.7762 16.6015 -1084.4443 -425.5346 -272.4980 82.5766 36.7922 -23.6219 19.7952 41.3633 -3.5952 -242.1201 -235.6616 -122.4715 53.5106 -2.7482 -1.7452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3208334 RMSD=3.560e-09 PG=C01 [X(H14O7)] 0 -3.0764331069 0.9250426048 1.0133414861 0 -2.3219116194 0.6216151473 1.5509314713 0 -3.3431541007 1.7740071893 1.3773066754 0 3.6626447061 0.9635683661 -0.2417285267 0 -0.4278401526 -1.8177674611 -0.2010332407 0 -0.8332326602 -2.6888882228 -0.2477332992 0 -1.4638188855 0.6939937557 -1.3087808423 0 -2.1974652476 0.8481502926 -0.6862309102 0 0.5031713378 -1.9142337159 -0.5401903485 0 -1.2321100123 -0.2379253447 -1.1735429053 0 2.8933615252 0.5897318002 -0.6784292816 0 2.0997196521 1.0994827319 -0.3675263671 0 2.0913031944 -1.9260419534 -1.0562056323 0 2.2608136929 -2.1152512567 -1.983877915 0 2.4843775101 -1.0319903672 -0.8922191456 0 -0.6601497891 -0.1565535525 1.9525676679 0 -0.4031015812 -0.551824853 2.7906594537 0 -0.550623451 -0.852024447 1.263533482 0 0.6373705266 1.7474620766 0.1614274622 0 0.3378922221 1.2917165468 0.9634201479 0 -0.0695057794 1.5344743089 -0.4880342887 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:-3.0764,.925,1.0133;-2.3219,.6216,1.5509;-3.3432,1.774,1.3773;3.6626,.9636,-.2417;-.4278,-1.8178,-.201;-.8332,-2.6889,-.2477;-1.4638,.694,-1.3088;-2.1975,.8481,-.6862;.5032,-1.9142,-.5402;-1.2321,-.2379,-1.1735;2.8934,.5897,-.6784;2.0997,1.0995,-.3675;2.0913,-1.926,-1.0562;2.2608,-2.1153,-1.9839;2.4844,-1.032,-.8922;-.6602,-.1566,1.9526;-.4031,-.5518,2.7907;-.5506,-.852,1.2635;.6374,1.7475,.1614;.3379,1.2917,.9634;-.0695,1.5345,-.488; 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/ CONF83 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 35 382.9049356626 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) -0.0174042110 0.000000 0.974871 0.000000 0.961432 1.549545 0.000000 6.855061 6.256635 7.235973 0.000000 4.001594 3.550701 4.887848 4.946671 0.000000 4.436525 4.051024 5.371955 5.792529 0.961964 0.000000 2.836575 2.986556 3.451579 5.243272 2.934161 3.601021 0.000000 1.914953 2.252044 2.535350 5.878077 3.236373 3.816288 0.974459 0.000000 4.825818 4.334099 5.663403 4.284051 0.995548 1.572131 3.355985 3.865945 0.000000 3.088120 3.057652 3.874431 5.125475 2.022010 2.650178 0.969769 1.532627 2.494463 0.000000 6.213934 5.671873 6.672532 0.960343 4.129690 4.982204 4.403775 5.097387 3.464385 4.236705 0.000000 5.360017 4.843517 5.755371 1.573859 3.863499 4.792527 3.707990 4.316311 3.414860 3.679594 0.993164 0.000000 6.254375 5.724001 7.010397 3.388559 2.662541 3.128653 4.423491 5.121187 1.669902 3.729421 2.667420 3.102926 0.000000 6.834685 6.402085 7.604495 3.805173 3.239736 3.593937 4.713863 5.508347 2.283407 4.047408 3.069405 3.601813 0.961826 0.000000 6.195462 5.639487 6.854524 2.407012 3.094543 3.763935 4.329065 5.049457 2.197147 3.810769 1.686107 2.228551 0.990317 1.554077 0.000000 2.808989 1.878380 3.355071 4.975556 2.729761 3.359167 3.464926 3.214969 3.264445 3.179045 4.484030 3.818029 4.444581 5.278648 4.329810 0.000000 3.533652 2.568213 4.006366 5.293589 3.248607 3.739503 4.413909 4.155531 3.711071 4.062104 4.919796 4.354890 4.786324 5.686559 4.704433 0.961619 0.000000 3.098431 2.321998 3.834999 4.828439 1.758605 2.395384 3.137021 3.066637 2.343543 2.604013 4.208434 3.673289 3.676205 4.477231 3.727048 0.985111 1.563329 0.000000 3.898008 3.457688 4.162168 3.151080 3.738571 4.691619 2.772419 3.092504 3.730723 3.036259 2.671178 1.684676 4.134148 4.707277 3.499566 2.918393 3.644470 3.063217 0.000000 3.434321 2.805131 3.735506 3.551625 3.407519 4.322458 2.960799 3.057145 3.544895 3.061262 3.117511 2.216395 4.184174 4.898124 3.667480 2.017916 2.699356 2.339905 0.969837 0.000000 3.415721 3.172385 3.775400 3.783589 3.383533 4.298583 1.823223 2.244668 3.496322 2.227773 3.115665 2.215689 4.119112 4.581314 3.643134 3.027371 3.900482 2.999140 0.983279 1.526966 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:-3.3731,-.0251,.0988;-2.783,-.0057,-.677;-3.9593,-.7767,-.0266;3.14,-2.0214,-.6672;.1547,1.8622,.022;.0336,2.8164,.0398;-1.0919,-.1276,1.7816;-2.0013,-.096,1.4331;1.1355,1.6952,.0556;-.678,.6772,1.433;2.6837,-1.4004,-.0941;1.7268,-1.6657,-.0727;2.7477,1.2606,.0793;3.2541,1.4562,.8733;2.8133,.2799,-.0417;-1.1994,.1985,-1.6662;-1.1342,.4347,-2.5961;-.6907,.8758,-1.1634;.0555,-1.8745,-.0399;-.3565,-1.4089,-.7843;-.3176,-1.4099,.7422; 1.6507098 0.7969030 0.7029688 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= 2.65D-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 -535.326528888564 -535.342715646569 -0.016186758005 -535.342819988764 -0.000104342196 -535.342879909707 -0.000059920942 -535.342894703209 -0.000014793502 -535.342894848270 -0.000000145061 -535.342894880446 -0.000000032175 -535.342894883793 -0.000000003348 -535.342894883836 -0.000000000042 -535.342894884 9 5.335491192341e+02 -2.032333568285e+03 5.805540227159e+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. PT466.900S Mon Apr 24 13:57:24 2023 -19.14712 -19.14534 -19.13102 -19.12684 -19.11982 -19.10740 -19.10453 -1.04157 -1.03031 -1.01875 -1.01441 -1.00719 -0.99616 -0.98534 -0.56455 -0.55832 -0.54462 -0.53931 -0.53121 -0.51375 -0.51244 -0.44802 -0.43535 -0.40984 -0.40249 -0.39535 -0.37856 -0.36325 -0.34456 -0.34218 -0.32905 -0.32231 -0.32087 -0.30694 -0.29859 -0.00857 0.02182 0.03449 0.04181 0.05626 0.08102 0.09679 0.10721 0.11691 0.12375 0.12983 0.13274 0.13876 0.15543 0.15805 0.17246 0.18229 0.18291 0.18981 0.20312 0.20825 0.20937 0.21923 0.22389 0.23240 0.23988 0.24167 0.25664 0.26051 0.26228 0.27202 0.27295 0.27556 0.29385 0.29930 0.30591 0.32942 0.36706 0.38117 0.40064 0.42283 0.44178 0.46915 0.47354 0.48098 0.49225 0.50667 0.51808 0.51889 0.53931 0.55342 0.55720 0.56540 0.56871 0.58471 0.58830 0.60357 0.61110 0.61382 0.63337 0.64416 0.65852 0.69700 0.71629 0.72402 0.74110 0.76114 0.76841 0.77766 0.78709 0.80114 0.81217 0.82269 0.82838 0.83532 0.84090 0.84836 0.85900 0.87680 0.88760 0.89674 0.91305 0.91518 0.92572 0.92974 0.93537 0.95466 0.96906 0.97345 0.98344 0.99955 1.00877 1.01636 1.02539 1.03360 1.03994 1.05683 1.06228 1.07040 1.08749 1.09681 1.10025 1.10556 1.11479 1.12492 1.13619 1.15054 1.16784 1.17972 1.18637 1.19706 1.20925 1.21955 1.22461 1.24539 1.25794 1.28318 1.30264 1.31191 1.31554 1.32293 1.33362 1.35396 1.36047 1.36665 1.39379 1.42542 1.43214 1.44575 1.45510 1.49931 1.50653 1.52267 1.53741 1.54665 1.55227 1.55705 1.58112 1.58750 1.61137 1.64583 1.65690 1.70854 1.72541 1.75771 1.79494 1.82394 1.82945 1.88358 1.89878 1.96781 1.99636 2.01409 2.04164 2.04440 2.13698 2.15708 2.21489 2.22032 2.23797 2.30997 2.65448 2.68647 2.69793 2.71023 2.71412 2.73615 2.77237 2.78780 2.79352 2.85085 2.87889 2.90255 2.92185 2.97123 3.07989 3.09881 3.12288 3.13604 3.14687 3.17016 3.19668 3.20497 3.24076 3.26289 3.27760 3.29315 3.30224 3.31140 3.33639 3.34536 3.35821 3.37459 3.38395 3.39342 3.42210 3.42461 3.43783 3.45111 3.46468 3.46745 3.47918 3.49400 3.52228 3.52411 3.53194 3.53459 3.56301 3.57345 3.62709 3.76552 3.77034 3.81489 3.83515 3.84774 3.89090 3.97681 3.98469 4.00328 4.01397 4.03608 4.04426 4.11068 4.12010 4.13877 4.16121 4.17963 4.19450 4.21800 4.24284 4.29190 4.30815 4.31675 4.32761 4.34829 4.35814 4.36988 4.40251 4.61700 4.63067 4.63429 4.64214 4.65787 4.71374 4.74690 4.80165 4.81831 4.83731 4.84604 4.86345 4.87463 4.89567 5.04155 5.04702 5.07935 5.08737 5.10298 5.11969 5.12196 5.15002 5.15948 5.18027 5.19086 5.21165 5.22785 5.23091 5.23668 5.25772 5.27842 5.28487 5.29117 5.30317 5.31536 5.33007 5.33819 5.35366 5.38048 5.40395 5.41047 5.42840 5.43270 5.46031 5.47012 5.47994 5.49566 5.50572 5.51125 5.52722 5.55916 5.56734 5.57159 5.58415 5.59388 5.60905 5.62117 5.63083 5.65140 5.67400 5.68209 5.71995 5.74750 5.76993 5.77585 5.79360 5.80187 5.81797 5.86545 5.90510 6.91728 6.94230 6.95482 6.96131 6.97780 6.98586 7.00133 7.02181 7.02387 7.05342 7.06767 7.07256 7.09639 7.13999 14.33706 14.35532 14.36102 14.36307 14.37139 14.37987 14.39489 14.40335 14.40834 14.41303 14.42454 14.42681 14.43126 14.43576 14.44696 14.44938 14.46073 14.46577 14.48252 14.48852 14.50022 14.64858 14.65756 14.66382 14.67150 14.67546 14.68722 14.71036 15.03283 15.05018 15.05501 15.06369 15.07346 15.10059 15.11158 49.97747 50.00159 50.00696 50.01806 50.03381 50.05472 50.07163 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 -0.610020 0.365482 0.227032 0.231248 -0.728744 0.248638 -0.614274 0.338354 0.499336 0.291696 -0.723566 0.484832 -0.709513 0.231988 0.470469 -0.655501 0.261008 0.412932 -0.670266 0.294949 0.353919 -0.00000 0.5208 1.9908 -3.1290 3.7450 -41.8872 -41.9844 -44.9973 2.7538 5.5932 3.9682 1.0691 0.9719 -2.0410 2.7538 5.5932 3.9682 5.9471 30.7719 -33.2925 5.8806 -30.5762 -1.2180 2.6203 4.6086 -1.6504 15.8637 -1078.3064 -423.0892 -268.5622 78.4859 32.0675 -22.4035 18.9352 39.9906 -4.2829 -240.8473 -234.8751 -122.3367 51.6025 -3.0576 -1.0960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3428949 RMSD=7.170e-09 Dipole=0.3047252,-1.0016981,1.036668 Quadrupole=-2.2056372,0.4095484,1.7960889,0.0998016,-2.8206868,4.4520324 PG=C01 [X(H14O7)] 0 -3.0764331069 0.9250426048 1.0133414861 0 -2.3219116194 0.6216151473 1.5509314713 0 -3.3431541007 1.7740071893 1.3773066754 0 3.6626447061 0.9635683661 -0.2417285267 0 -0.4278401526 -1.8177674611 -0.2010332407 0 -0.8332326602 -2.6888882228 -0.2477332992 0 -1.4638188855 0.6939937557 -1.3087808423 0 -2.1974652476 0.8481502926 -0.6862309102 0 0.5031713378 -1.9142337159 -0.5401903485 0 -1.2321100123 -0.2379253447 -1.1735429053 0 2.8933615252 0.5897318002 -0.6784292816 0 2.0997196521 1.0994827319 -0.3675263671 0 2.0913031944 -1.9260419534 -1.0562056323 0 2.2608136929 -2.1152512567 -1.983877915 0 2.4843775101 -1.0319903672 -0.8922191456 0 -0.6601497891 -0.1565535525 1.9525676679 0 -0.4031015812 -0.551824853 2.7906594537 0 -0.550623451 -0.852024447 1.263533482 0 0.6373705266 1.7474620766 0.1614274622 0 0.3378922221 1.2917165468 0.9634201479 0 -0.0695057794 1.5344743089 -0.4880342887