Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF17 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1773,.8342,-2.4906;-.796,1.6949,-2.6695;-1.5513,.8959,-1.5932;3.0709,.6085,-.4519;-.9981,-1.8017,.4136;-1.4655,-.944,.3551;-1.8942,.7809,.1921;-1.1156,1.1838,.694;-1.6703,-2.4825,.4658;-2.6936,1.1441,.5779;2.1905,.4486,-.1119;1.7182,-.1008,-.788;.7737,-1.0249,-1.7959;.245,-1.5544,-1.1832;.128,-.4144,-2.2016;.9693,-.8788,2.3466;.3191,-1.3854,1.8389;1.6953,-.7437,1.7263;.1765,1.6262,1.4652;.9158,1.5698,.8362;.3651,.8605,2.0454; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071332/Gau-20922.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071332/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF17/ #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/ CONF17 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 R22 1 1 1 3 4 5 5 5 6 7 7 8 11 11 12 13 13 16 16 16 19 19 2 3 15 7 11 6 9 17 7 8 10 19 12 20 13 14 15 17 18 21 20 21 0.9583 0.9742 1.8293 1.8216 0.9572 0.9785 0.9581 1.9849 1.7849 1.0101 0.959 1.5685 0.991 1.9445 1.6619 0.9671 0.9768 0.968 0.9644 1.8657 0.9723 0.979 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 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 2 2 3 6 6 9 3 3 3 6 6 8 4 4 12 12 12 14 1 17 17 18 5 8 8 20 11 16 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 20 21 3 15 15 9 17 17 6 8 10 8 10 10 12 20 20 14 15 15 13 18 21 21 16 20 21 21 19 19 105.5415 111.0181 99.8784 106.9171 100.1395 125.131 96.0428 108.4622 121.8213 98.9101 121.9673 106.9549 106.7734 132.836 109.8662 103.3482 106.2627 104.1167 164.5507 103.9787 100.7041 90.5401 158.756 106.9714 103.2633 101.0417 147.9279 152.5208 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 A29 A30 A31 A32 A33 A34 A35 A36 1 5 7 11 1 5 7 11 3 6 8 12 3 6 8 12 7 7 19 13 7 7 19 13 4 4 2 7 4 4 2 7 -1 -1 -1 -1 -2 -2 -2 -2 167.8554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.3172 180.458 173.8557 186.5713 180.6729 187.8724 183.0197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 2 15 15 15 2 3 9 9 9 17 17 17 6 9 3 3 6 6 10 10 4 4 20 20 4 12 12 14 18 21 17 18 8 21 8 20 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 16 16 16 16 19 19 19 19 7 7 7 7 7 7 15 15 7 7 7 7 7 7 17 17 19 19 19 19 19 19 13 13 13 13 20 20 15 15 17 17 21 21 20 20 21 21 6 8 10 6 8 10 13 13 3 8 10 3 8 10 16 16 20 21 20 21 20 21 14 15 14 15 19 19 1 1 5 5 19 19 11 11 16 16 -144.5332 -44.5183 81.5548 -32.0821 67.9328 -165.9941 96.9568 -14.0367 -102.6808 148.3402 33.0691 124.2642 15.2852 -99.9859 -40.6287 -159.7906 -19.9983 -124.9516 77.8905 -27.0628 -155.5476 99.4992 144.9537 -106.7619 -64.4595 43.8249 -151.8449 69.2639 -54.5998 54.1444 -63.2942 29.97 -64.4434 39.894 -77.5286 30.1664 74.4558 -36.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 396.9026973224 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= 3.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00285 0.00432 0.00453 0.00546 0.00733 0.00779 0.01087 0.01178 0.01730 0.01923 0.02376 0.02494 0.02589 0.03129 0.03476 0.03698 0.04060 0.04559 0.04915 0.05179 0.05385 0.05989 0.06147 0.06614 0.06712 0.07198 0.07486 0.07982 0.08501 0.08886 0.09108 0.10626 0.10930 0.11188 0.11823 0.12515 0.13031 0.15098 0.17369 0.19017 0.20516 0.43845 0.45428 0.48976 0.49724 0.51377 0.51654 0.52271 0.53306 0.54413 0.55219 0.55729 0.55909 0.56144 0.59129 0.73970 -2.00194734e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.81606 1.84697 3.49385 3.45529 1.81644 1.85348 1.81767 3.75014 3.45633 1.90297 1.81822 3.05402 1.87725 3.73090 3.19068 1.83651 1.84629 1.83463 1.83448 3.55447 1.84015 1.85324 1.86313 2.19770 1.78628 1.86757 1.80865 2.19945 1.64699 1.90377 2.12031 1.73373 2.15063 1.86463 1.86777 2.31725 1.84880 1.84665 1.94844 1.81249 2.82021 1.82116 1.77925 1.55411 2.75381 1.92509 1.81161 1.76382 2.53385 2.62209 2.93928 2.81427 3.15555 2.98241 3.35370 3.14193 3.30963 3.26021 -2.99856 -1.26166 0.97402 -0.69735 1.03955 -3.00795 2.32639 0.20543 -1.72511 2.64985 0.63200 2.16003 0.25180 -1.76605 -0.62542 -2.77656 -0.30851 -2.15874 1.36801 -0.48221 -2.68231 1.75065 2.53550 -1.82266 -1.17369 0.75134 -2.63137 1.33527 -1.33981 0.64204 -1.18526 0.42204 -1.16050 0.66271 -1.44765 0.46093 1.35784 -0.63760 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00003 -0.00000 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 -0.00001 0.00007 0.00010 0.00001 -0.00001 -0.00001 0.00134 0.00024 -0.00001 -0.00001 -0.00010 0.00010 0.00083 -0.00062 0.00004 -0.00001 -0.00004 0.00005 -0.00118 -0.00003 0.00007 -0.00001 -0.00027 0.00029 0.00003 -0.00041 0.00025 -0.00062 0.00030 0.00022 0.00026 -0.00018 0.00006 -0.00008 -0.00013 0.00003 -0.00057 0.00027 -0.00015 -0.00001 -0.00013 0.00028 -0.00007 -0.00003 0.00013 0.00012 0.00025 -0.00096 0.00018 -0.00020 0.00009 -0.00007 0.00023 -0.00005 -0.00001 0.00030 -0.00010 -0.00035 -0.00026 0.00038 -0.00051 -0.00042 0.00021 0.00118 0.00110 0.00032 0.00004 -0.00020 0.00037 0.00010 -0.00014 0.00086 0.00105 0.00072 0.00039 0.00013 -0.00020 0.00005 -0.00028 -0.00045 -0.00077 -0.00068 -0.00100 0.00026 0.00053 -0.00031 -0.00093 -0.00099 -0.00102 0.00047 0.00033 -0.00038 -0.00009 0.00007 -0.00020 -0.00001 -0.00001 0.00020 0.00005 -0.00001 -0.00001 -0.00001 0.00011 -0.00014 0.00001 -0.00001 -0.00015 -0.00003 0.00029 0.00011 -0.00003 -0.00001 -0.00001 -0.00002 -0.00025 -0.00002 0.00002 0.00003 -0.00010 0.00006 0.00002 0.00007 0.00013 0.00004 0.00002 -0.00006 0.00009 -0.00014 0.00007 0.00005 -0.00006 -0.00014 0.00018 -0.00007 0.00001 0.00000 0.00007 0.00005 0.00000 -0.00011 0.00012 0.00016 -0.00006 -0.00008 0.00021 0.00004 0.00015 -0.00003 0.00007 0.00019 0.00020 0.00014 0.00020 -0.00012 -0.00002 0.00012 -0.00016 -0.00007 0.00008 0.00029 0.00026 0.00006 0.00002 -0.00007 -0.00008 -0.00012 -0.00021 0.00002 -0.00017 0.00017 0.00015 0.00022 0.00020 0.00013 0.00011 0.00010 0.00019 -0.00002 0.00007 -0.00022 -0.00001 -0.00017 0.00002 0.00016 0.00019 0.00017 0.00024 -0.00013 0.00006 -0.00033 -0.00049 -0.00001 -0.00002 0.00026 0.00015 -0.00000 -0.00002 -0.00002 0.00145 0.00010 0.00000 -0.00001 -0.00025 0.00007 0.00112 -0.00051 0.00001 -0.00002 -0.00005 0.00003 -0.00143 -0.00005 0.00009 0.00002 -0.00037 0.00035 0.00004 -0.00034 0.00038 -0.00058 0.00032 0.00016 0.00035 -0.00032 0.00013 -0.00003 -0.00020 -0.00012 -0.00039 0.00021 -0.00014 -0.00001 -0.00006 0.00033 -0.00007 -0.00015 0.00025 0.00028 0.00019 -0.00104 0.00039 -0.00016 0.00024 -0.00009 0.00030 0.00014 0.00020 0.00044 0.00010 -0.00046 -0.00028 0.00049 -0.00067 -0.00049 0.00029 0.00147 0.00136 0.00038 0.00007 -0.00026 0.00029 -0.00002 -0.00035 0.00088 0.00088 0.00089 0.00054 0.00035 0.00000 0.00018 -0.00017 -0.00035 -0.00058 -0.00070 -0.00093 0.00004 0.00052 -0.00048 -0.00091 -0.00083 -0.00083 0.00064 0.00057 -0.00051 -0.00003 -0.00027 -0.00070 1.81605 1.84695 3.49412 3.45545 1.81644 1.85345 1.81765 3.75158 3.45643 1.90298 1.81820 3.05376 1.87732 3.73202 3.19018 1.83651 1.84628 1.83458 1.83451 3.55303 1.84010 1.85333 1.86315 2.19733 1.78663 1.86762 1.80831 2.19982 1.64641 1.90409 2.12047 1.73408 2.15031 1.86476 1.86774 2.31705 1.84868 1.84626 1.94864 1.81235 2.82020 1.82109 1.77958 1.55404 2.75366 1.92534 1.81188 1.76401 2.53281 2.62248 2.93912 2.81451 3.15546 2.98271 3.35384 3.14213 3.31006 3.26031 -2.99902 -1.26194 0.97451 -0.69802 1.03906 -3.00767 2.32786 0.20678 -1.72474 2.64991 0.63173 2.16032 0.25178 -1.76640 -0.62454 -2.77568 -0.30762 -2.15820 1.36837 -0.48220 -2.68213 1.75048 2.53515 -1.82324 -1.17439 0.75041 -2.63133 1.33579 -1.34029 0.64113 -1.18608 0.42121 -1.15986 0.66328 -1.44816 0.46090 1.35757 -0.63830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000014 0.001498 0.000510 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.184199e-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 R22 1 1 1 3 4 5 5 5 6 7 7 8 11 11 12 13 13 16 16 16 19 19 2 3 15 7 11 6 9 17 7 8 10 19 12 20 13 14 15 17 18 21 20 21 0.961 0.9774 1.8489 1.8285 0.9612 0.9808 0.9619 1.9845 1.829 1.007 0.9622 1.6161 0.9934 1.9743 1.6884 0.9718 0.977 0.9708 0.9708 1.8809 0.9738 0.9807 -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 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 2 2 3 6 6 9 3 3 3 6 6 8 4 4 12 12 12 14 1 17 17 18 5 8 8 20 11 16 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 20 21 3 15 15 9 17 17 6 8 10 8 10 10 12 20 20 14 15 15 13 18 21 21 16 20 21 21 19 19 106.7493 125.919 102.3462 107.0041 103.6281 126.0191 94.3653 109.0779 121.4847 99.3355 123.2222 106.8352 107.0155 132.7688 105.9282 105.8052 111.6373 103.848 161.5863 104.3445 101.9438 89.044 157.7818 110.2995 103.7974 101.0592 145.179 150.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 1 5 7 11 1 5 7 3 6 8 12 3 6 8 7 7 19 13 7 7 19 4 4 2 7 4 4 2 -1 -1 -1 -1 -2 -2 -2 168.4084 -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 = 0.0 161.2457 180.7997 170.8795 192.153 180.0194 189.6276 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 2 15 15 15 2 3 9 9 9 17 17 17 6 9 3 3 6 6 10 10 4 4 20 20 4 12 12 14 18 21 17 18 8 21 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 16 16 16 16 19 19 19 7 7 7 7 7 7 15 15 7 7 7 7 7 7 17 17 19 19 19 19 19 19 13 13 13 13 20 20 15 15 17 17 21 21 20 20 21 6 8 10 6 8 10 13 13 3 8 10 3 8 10 16 16 20 21 20 21 20 21 14 15 14 15 19 19 1 1 5 5 19 19 11 11 16 -171.8047 -72.2878 55.8072 -39.955 59.5619 -172.3431 133.2922 11.77 -98.8417 151.825 36.2109 123.7604 14.4271 -101.187 -35.8342 -159.0852 -17.6765 -123.6864 78.3815 -27.6285 -153.6853 100.3048 145.2733 -104.4307 -67.2475 43.0485 -150.7662 76.5053 -76.7654 36.786 -67.9101 24.1812 -66.4917 37.9704 -82.944 26.4092 77.7983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189588847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1773,.8342,-2.4906;-.796,1.695,-2.6695;-1.5513,.8959,-1.5932;3.0709,.6085,-.4519;-.9981,-1.8017,.4136;-1.4655,-.944,.3551;-1.8942,.7809,.1921;-1.1156,1.1838,.694;-1.6703,-2.4825,.4658;-2.6936,1.1441,.5779;2.1905,.4486,-.1119;1.7182,-.1008,-.788;.7737,-1.0249,-1.7959;.245,-1.5544,-1.1832;.128,-.4144,-2.2016;.9693,-.8788,2.3466;.3191,-1.3854,1.8389;1.6953,-.7437,1.7263;.1765,1.6262,1.4652;.9158,1.5698,.8362;.3651,.8605,2.0454; 0.000000 0.958257 0.000000 0.974169 1.538669 0.000000 4.717490 4.588180 4.769684 0.000000 3.926134 4.666156 3.407352 4.807781 0.000000 3.367976 4.069498 2.681128 4.862110 0.978491 0.000000 2.777374 3.198537 1.821584 5.009668 2.742597 1.784866 0.000000 3.204327 3.417148 2.346056 4.378445 3.000877 2.182807 1.010146 0.000000 4.470342 5.295819 3.958150 5.733668 0.958135 1.555983 3.282496 3.714971 0.000000 3.436693 3.801349 2.465791 5.880200 3.402802 2.432688 0.959024 1.582762 3.769817 0.000000 4.141199 4.124860 4.049150 0.957209 3.937936 3.940020 4.109477 3.481410 4.881684 4.981363 0.000000 3.486689 3.617445 3.511560 1.563911 3.422739 3.486160 3.845411 3.446221 4.327382 4.783185 0.990994 0.000000 2.783051 3.259549 3.022582 3.122695 2.936775 3.106010 3.785610 3.827151 3.634977 4.728784 2.648498 1.661899 0.000000 3.072118 3.721717 3.065721 3.632936 2.038677 2.380051 3.452727 3.587815 2.692381 4.361014 2.990764 2.106980 0.967122 0.000000 1.829343 2.349939 2.215166 3.573289 3.167267 3.058772 3.353769 3.533398 3.824323 4.256239 3.060356 2.150650 0.976813 1.533071 0.000000 5.562420 5.907761 5.002431 3.802681 2.908393 3.146118 3.949112 3.366225 3.616123 4.542718 3.049168 3.315382 4.149682 3.666087 4.648547 0.000000 5.090250 5.572971 4.525690 4.098228 1.984926 2.362460 3.507632 3.157469 2.654572 4.130929 3.266670 3.241625 3.680820 3.027705 4.159881 0.968021 0.000000 5.340817 5.610469 4.924200 2.909564 3.177550 3.451173 4.190771 3.561145 3.992376 4.913716 2.246320 2.595339 3.651647 3.350465 4.241841 0.964390 1.522541 0.000000 4.255433 4.248160 3.587845 3.617832 3.773070 3.245682 2.573546 1.568460 4.614187 3.042573 2.816054 3.230489 4.244974 4.139421 4.196645 2.771281 3.038018 2.826893 0.000000 3.998744 3.903382 3.527416 2.688506 3.899766 3.495826 2.988821 2.072587 4.821357 3.643536 1.944450 2.464265 3.698716 3.779971 3.712929 2.877362 3.177125 2.598481 0.972264 0.000000 4.791105 4.926938 4.112517 3.690727 3.407094 3.076390 2.923201 2.030513 4.220582 3.404285 2.855800 3.283723 4.298496 4.033564 4.440503 1.865704 2.255840 2.108275 0.978961 1.506071 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:2.8301,.0955,-.48;2.9187,.3862,-1.3888;2.235,-.6752,-.5093;-.9906,2.7774,-1.1613;-.1306,-.7943,1.9401;.2556,-1.2913,1.1909;.8292,-1.8294,-.4113;.0761,-1.4651,-.9775;.053,-1.2988,2.7337;.921,-2.7582,-.6321;-.8896,1.8773,-.8517;-.1497,1.8829,-.1925;1.0534,1.6999,.9393;.7013,1.0217,1.5319;1.7937,1.2559,.4822;-2.6245,-.1864,.5727;-1.9411,-.4224,1.2164;-2.4116,.7222,.3295;-1.1499,-.7976,-1.6927;-.961,.1544,-1.7503;-1.8455,-.8095,-1.0039; 1.3592445 1.0110189 0.9341757 -19.14976 -19.14961 -19.13404 -19.12737 -19.12650 -19.11924 -19.11902 -1.04930 -1.03599 -1.02783 -1.02515 -1.01545 -1.00546 -1.00251 -0.57501 -0.55738 -0.54976 -0.54550 -0.53058 -0.52961 -0.52871 -0.45197 -0.43900 -0.42251 -0.40672 -0.39921 -0.39490 -0.37137 -0.35011 -0.34436 -0.33157 -0.32914 -0.32817 -0.31583 -0.31122 -0.01113 0.02544 0.02815 0.04135 0.07060 0.08433 0.09728 0.10369 0.10615 0.12671 0.13244 0.14289 0.14876 0.15329 0.16089 0.16482 0.17049 0.18566 0.19292 0.20773 0.21264 0.21577 0.22042 0.22733 0.23637 0.24327 0.24779 0.24876 0.25481 0.26099 0.26364 0.27689 0.27946 0.29321 0.29779 0.32891 0.37009 0.39703 0.41591 0.43038 0.44679 0.46620 0.48995 0.50849 0.51222 0.52014 0.54083 0.54795 0.54970 0.57472 0.58878 0.60558 0.61554 0.62265 0.64135 0.64233 0.88318 0.91323 0.93816 0.94913 0.97178 0.98292 0.98565 0.99162 1.00336 1.00747 1.01914 1.02712 1.03590 1.05155 1.06193 1.06730 1.07000 1.07636 1.09025 1.10085 1.12033 1.18838 1.23099 1.24558 1.27019 1.27544 1.28931 1.30908 1.31003 1.33910 1.35908 1.36988 1.37740 1.38168 1.40174 1.42762 1.44782 1.47549 1.49235 1.51213 1.51908 1.54468 1.57578 1.58989 1.59572 1.61611 1.63723 1.68915 1.69423 1.71021 1.72704 1.75992 1.76936 1.79587 1.80975 1.84107 2.00895 2.01605 2.02986 2.04876 2.07321 2.15944 2.18285 2.20995 2.26067 2.27810 2.30759 2.33108 2.42286 2.43157 2.46050 2.47506 2.53332 2.54488 2.59766 2.63477 2.65589 2.65869 2.68794 2.73073 2.75230 2.79957 2.81844 2.85098 3.03968 3.06664 3.07399 3.09546 3.11216 3.11693 3.12336 3.13739 3.14311 3.15259 3.16722 3.16919 3.19618 3.21010 3.28090 3.31045 3.31274 3.32641 3.34543 3.35486 3.37842 3.61445 3.66957 3.70287 3.70480 3.72807 3.76208 3.79897 3.87080 3.89199 3.89866 3.91127 3.91847 3.93114 3.94654 4.97736 4.98784 4.99720 5.00609 5.01425 5.02927 5.04905 5.36365 5.36823 5.38679 5.42807 5.43420 5.46498 5.48907 5.62751 5.63440 5.66564 5.67069 5.68692 5.69656 5.70656 49.87091 49.88070 49.89985 49.91498 49.92405 49.93709 49.95563 1-A. 1.5455 -1.4695 -0.2736 2.1500 -60.1444 -37.5338 -42.7729 -6.7641 -4.3094 -8.3564 -13.3273 9.2832 4.0441 -6.7641 -4.3094 -8.3564 10.2587 -15.7084 23.2985 -3.1227 8.4284 -18.1262 14.4659 -5.1988 -11.9135 -1.0269 -987.8141 -382.8478 -369.0266 -13.2332 -10.6586 -60.5370 -40.6658 -25.3164 -59.5306 -208.8076 -192.4040 -136.2978 -14.5210 -7.9798 -15.4278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2589,.7416,-2.5003;-1.2234,1.5866,-2.9568;-1.6027,.9205,-1.6031;3.2256,.5354,-.2625;-1.0234,-1.7749,.3666;-1.5311,-.9364,.332;-1.9274,.8438,.1947;-1.1372,1.2257,.6885;-1.6645,-2.4919,.3718;-2.7149,1.2399,.5804;2.3246,.39,.0391;1.8486,-.0907,-.6883;.8066,-.9573,-1.6953;.24,-1.4797,-1.1033;.1801,-.3677,-2.1585;1.0024,-.9259,2.2701;.3537,-1.4307,1.7535;1.7173,-.738,1.6408;.2188,1.6154,1.4767;.9833,1.5732,.875;.3876,.838,2.0502; 0.000000 0.961020 0.000000 0.977376 1.555698 0.000000 5.016136 5.306451 5.025781 0.000000 3.822025 4.731255 3.388256 4.877245 0.000000 3.303347 4.156500 2.682844 5.014600 0.980817 0.000000 2.778587 3.313497 1.828461 5.182487 2.775724 1.829011 0.000000 3.227616 3.664105 2.358176 4.518294 3.019927 2.226409 1.007010 0.000000 4.343918 5.282845 3.943137 5.786242 0.961870 1.561724 3.350803 3.768146 0.000000 3.443729 3.854451 2.471164 6.041254 3.463490 2.489855 0.962160 1.581471 3.882424 0.000000 4.406155 4.795417 4.289782 0.961221 4.000406 4.088001 4.279023 3.619954 4.932482 5.139264 0.000000 3.692233 4.170899 3.710869 1.571507 3.492498 3.630200 3.988863 3.541594 4.385367 4.919875 0.993398 0.000000 2.792966 3.490493 3.056010 3.183229 2.875571 3.094384 3.780347 3.771731 3.568529 4.733646 2.669823 1.688437 0.000000 3.022094 3.870342 3.066991 3.698879 1.960596 2.343516 3.432432 3.525096 2.612965 4.354621 3.024345 2.165442 0.971838 0.000000 1.848868 2.535066 2.268553 3.699418 3.131220 3.074732 3.383325 3.518397 3.783778 4.297315 3.162684 2.240964 0.977017 1.534130 0.000000 5.536403 6.211930 5.019731 3.673199 2.906526 3.189850 4.002952 3.421864 3.628826 4.622165 2.908145 3.188395 3.970394 3.502538 4.538740 0.000000 5.041282 5.811901 4.541154 4.022147 1.984487 2.411932 3.578695 3.227000 2.666151 4.233740 3.184097 3.161085 3.510457 2.859424 4.057490 0.970846 0.000000 5.310032 5.932105 4.929097 2.742131 3.195333 3.507779 4.228190 3.593211 4.015388 4.967985 2.051024 2.420970 3.465169 3.203550 4.115184 0.970764 1.533597 0.000000 4.331699 4.662245 3.644950 3.637611 3.777479 3.299119 2.616291 1.616115 4.651637 3.090433 2.828896 3.202177 4.126228 4.029460 4.141075 2.775289 3.061662 2.794823 0.000000 4.136659 4.421832 3.640666 2.720135 3.936384 3.593787 3.076855 2.156845 4.877448 3.724842 1.974308 2.441558 3.611278 3.713048 3.689771 2.862280 3.192457 2.543039 0.973767 0.000000 4.840182 5.312776 4.161055 3.673455 3.413570 3.127637 2.966850 2.080759 4.256352 3.456475 2.827884 3.239742 4.174591 3.916367 4.382848 1.880943 2.288301 2.102237 0.980693 1.508757 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:2.8301,.4745,-.4638;3.2744,.6562,-1.2963;2.3583,-.3741,-.5757;-1.6748,2.5659,-1.1665;.1176,-.7399,1.9394;.5603,-1.2368,1.2189;1.1362,-1.728,-.4461;.3179,-1.485,-.9803;.4113,-1.1268,2.7696;1.3627,-2.6335,-.6797;-1.3826,1.7079,-.8464;-.5845,1.8666,-.2765;.7272,1.8226,.7857;.5403,1.0991,1.4071;1.5462,1.5383,.3352;-2.4968,-.4929,.6937;-1.7622,-.5941,1.3203;-2.4137,.4188,.3708;-1.0739,-.9908,-1.6364;-1.072,-.023,-1.7438;-1.7255,-1.0983,-.9114; 1.3727875 1.0013177 0.9157576 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= 4.06D-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 6.08029932e-01 -5.78128141e-01 -1.07656274e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001122447 -0.003536092 -0.001812423 0.000426358 0.003862748 -0.001582667 -0.001637272 0.000799573 0.003029631 0.003691525 0.000808381 -0.001291939 0.005683461 0.000259857 -0.000104685 -0.002866867 0.002121194 -0.000485064 0.000603118 -0.002129940 -0.002192425 -0.000527963 0.001345640 0.000741477 -0.002417068 -0.002800834 0.000159698 -0.002860317 0.001379179 0.000899170 -0.002552286 0.001179597 0.005720403 0.000263012 -0.001213130 -0.002386416 0.002079704 0.000248474 -0.000133097 -0.002402826 -0.002684735 0.002065108 -0.001963126 0.000377517 -0.001631899 -0.000878830 0.001850759 0.003014376 -0.002255991 -0.002869395 -0.002000454 0.003434038 0.000595429 -0.002842012 -0.000203557 0.001034431 0.000260367 0.002750529 0.000210944 -0.001710416 0.000511910 -0.000839597 0.002283265 0.005720403 0.002146581 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323887158448 -535.323887525298 -0.000000366851 -535.323887520718 0.000000004580 -535.323887533187 -0.000000012469 -535.323887533285 -0.000000000098 -535.323887533287 -0.000000000003 -535.323887533 6 5.336085892710e+02 -2.057740145534e+03 5.930751302798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4398.400S Mon Apr 24 04:53:03 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 -0.631860 0.259063 0.374135 0.297788 -0.711058 0.378151 -0.795416 0.452440 0.298195 0.305409 -0.763215 0.409456 -0.652381 0.314850 0.383195 -0.597833 0.354183 0.293830 -0.635631 0.330062 0.336635 -0.00000 -19.15134 -19.15010 -19.13340 -19.12849 -19.12209 -19.11510 -19.11069 -1.04645 -1.03471 -1.02342 -1.02191 -1.00984 -0.99927 -0.99653 -0.57294 -0.55575 -0.55010 -0.54493 -0.52554 -0.52295 -0.52129 -0.44852 -0.43784 -0.41951 -0.40628 -0.39548 -0.38810 -0.36518 -0.34952 -0.34375 -0.33022 -0.32789 -0.32445 -0.31250 -0.30341 -0.00962 0.02678 0.02788 0.04073 0.07470 0.08801 0.09377 0.10736 0.10990 0.12372 0.12986 0.14648 0.14992 0.15715 0.16244 0.16590 0.17762 0.18139 0.19577 0.20790 0.21833 0.22046 0.22345 0.23142 0.23752 0.24495 0.24549 0.25063 0.25320 0.25883 0.27047 0.27419 0.28109 0.28953 0.29404 0.31828 0.35812 0.38872 0.41263 0.43434 0.44210 0.46303 0.49213 0.50712 0.50948 0.52829 0.54100 0.55023 0.55873 0.57148 0.59673 0.60310 0.62047 0.62299 0.62674 0.64030 0.89817 0.90986 0.93595 0.95521 0.97451 0.98332 0.98542 0.99041 0.99698 1.00941 1.02025 1.03309 1.04289 1.05250 1.06082 1.06494 1.06693 1.08326 1.08947 1.09498 1.12365 1.19385 1.22300 1.23001 1.27484 1.28597 1.29506 1.31495 1.32017 1.33031 1.35605 1.37262 1.38280 1.38575 1.40283 1.42056 1.44045 1.47838 1.49465 1.49906 1.52631 1.54743 1.56598 1.57974 1.60087 1.60684 1.63666 1.68382 1.71069 1.71810 1.72899 1.75427 1.77800 1.81057 1.82556 1.84218 2.00580 2.01379 2.02389 2.04037 2.11050 2.17153 2.18843 2.21483 2.25681 2.28204 2.29982 2.30853 2.38502 2.40563 2.45329 2.47066 2.48003 2.52103 2.60099 2.62921 2.63844 2.64515 2.67451 2.71914 2.74245 2.77774 2.80467 2.86481 3.04576 3.06558 3.07093 3.09568 3.11490 3.11828 3.12682 3.13543 3.14371 3.15549 3.16325 3.17981 3.19415 3.21043 3.27660 3.29962 3.30810 3.32555 3.35016 3.35898 3.38768 3.63212 3.67160 3.69392 3.70506 3.72574 3.75114 3.79265 3.87108 3.88924 3.89929 3.91203 3.91775 3.92953 3.94201 4.96966 4.98348 4.99750 4.99959 5.00912 5.03377 5.05564 5.36011 5.36643 5.39304 5.42395 5.44002 5.45268 5.47551 5.61787 5.62571 5.65317 5.66075 5.67137 5.67565 5.69899 49.86243 49.87930 49.90300 49.90733 49.91746 49.93792 49.94765 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 -0.646388 0.272715 0.363666 0.302353 -0.697782 0.362313 -0.764898 0.437881 0.300725 0.306055 -0.770127 0.413486 -0.637168 0.312702 0.367152 -0.615078 0.352809 0.313645 -0.623371 0.327061 0.322246 -0.00000 1.07065705e+00 -4.76257001e-01 -1.71140859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7213 -1.2105 -0.4350 3.0100 -53.3107 -40.2912 -42.2067 -10.2342 -3.1195 -7.8561 -8.0412 4.9783 3.0628 -10.2342 -3.1195 -7.8561 27.2555 -15.7308 25.3179 0.9689 11.8940 -27.0099 17.7564 -2.4803 -12.5589 -0.0998 -903.2455 -423.4868 -349.7796 -35.9511 -32.7314 -78.1643 -36.0674 -8.6014 -55.8846 -194.1108 -184.8738 -142.1038 -16.6652 -1.5338 -21.3993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3238875 7.16E-9 2.149E-5 8.4092121,1.3066314,-9.7158435,1.924031,-3.9577709,-4.6825635 C01 [X(H14O7)] -0.9825601 0.3772187 -0.5428611 -0.000021307 0.000021091 0.000014341 0.000008852 -0.000011299 -0.000000088 -0.000002125 0.000002982 -0.000017369 -0.000009422 0.000002672 0.000003848 -0.000053191 -0.000002877 0.000007197 0.000001943 -0.000003851 -0.000001725 0.000022702 -0.000001020 0.000026767 0.000011970 0.000024924 0.000009380 0.000004768 0.000006112 -0.000002670 -0.000005188 -0.000012935 -0.000014474 0.000030800 -0.000040604 -0.000004825 -0.000017848 0.000014714 -0.000004996 0.000014286 0.000017483 0.000003456 0.000009855 0.000006023 -0.000019667 0.000004354 -0.000020727 0.000005531 -0.000029377 0.000019292 -0.000023794 0.000036901 -0.000008143 0.000027124 -0.000006852 0.000002019 0.000006920 -0.000050835 -0.000048156 -0.000038969 -0.000011477 0.000047053 0.000019097 0.000061194 -0.000014754 0.000004917 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2589,.7416,-2.5003;-1.2234,1.5866,-2.9568;-1.6027,.9205,-1.6031;3.2256,.5354,-.2625;-1.0234,-1.7749,.3666;-1.5311,-.9364,.332;-1.9274,.8439,.1947;-1.1372,1.2257,.6885;-1.6645,-2.4919,.3718;-2.7149,1.2399,.5804;2.3246,.39,.0391;1.8486,-.0907,-.6883;.8066,-.9573,-1.6953;.24,-1.4797,-1.1033;.1801,-.3677,-2.1585;1.0024,-.9259,2.2701;.3537,-1.4307,1.7535;1.7173,-.738,1.6408;.2188,1.6154,1.4767;.9833,1.5732,.875;.3876,.838,2.0502; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF17 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2589,.7416,-2.5003;-1.2234,1.5866,-2.9568;-1.6027,.9205,-1.6031;3.2256,.5354,-.2625;-1.0234,-1.7749,.3666;-1.5311,-.9364,.332;-1.9274,.8438,.1947;-1.1372,1.2257,.6885;-1.6645,-2.4919,.3718;-2.7149,1.2399,.5804;2.3246,.39,.0391;1.8486,-.0907,-.6883;.8066,-.9573,-1.6953;.24,-1.4797,-1.1033;.1801,-.3677,-2.1585;1.0024,-.9259,2.2701;.3537,-1.4307,1.7535;1.7173,-.738,1.6408;.2188,1.6154,1.4767;.9833,1.5732,.875;.3876,.838,2.0502; Optimization 7H2O-solo/ CONF17 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/CONF17/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 R22 1 1 1 3 4 5 5 5 6 7 7 8 11 11 12 13 13 16 16 16 19 19 2 3 15 7 11 6 9 17 7 8 10 19 12 20 13 14 15 17 18 21 20 21 0.961 0.9774 1.8489 1.8285 0.9612 0.9808 0.9619 1.9845 1.829 1.007 0.9622 1.6161 0.9934 1.9743 1.6884 0.9718 0.977 0.9708 0.9708 1.8809 0.9738 0.9807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 3 3 3 6 6 8 4 4 12 12 12 14 1 17 17 18 5 8 8 20 11 16 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 20 21 3 15 15 9 17 17 6 8 10 8 10 10 12 20 20 14 15 15 13 18 21 21 16 20 21 21 19 19 106.7493 125.919 102.3462 107.0041 103.6281 126.0191 94.3653 109.0779 121.4847 99.3355 123.2222 106.8352 107.0155 132.7688 105.9282 105.8052 111.6373 103.848 161.5863 104.3445 101.9438 89.044 157.7818 110.2995 103.7974 101.0592 145.179 150.2348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 1 5 7 11 1 5 7 11 3 6 8 12 3 6 8 12 7 7 19 13 7 7 19 13 4 4 2 7 4 4 2 7 -1 -1 -1 -1 -2 -2 -2 -2 168.4084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 161.2457 180.7997 170.8795 192.153 180.0194 189.6276 186.7961 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 2 15 15 15 2 3 9 9 9 17 17 17 6 9 3 3 6 6 10 10 4 4 20 20 4 12 12 14 18 21 17 18 8 21 8 20 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 16 16 16 16 19 19 19 19 7 7 7 7 7 7 15 15 7 7 7 7 7 7 17 17 19 19 19 19 19 19 13 13 13 13 20 20 15 15 17 17 21 21 20 20 21 21 6 8 10 6 8 10 13 13 3 8 10 3 8 10 16 16 20 21 20 21 20 21 14 15 14 15 19 19 1 1 5 5 19 19 11 11 16 16 -171.8047 -72.2878 55.8072 -39.955 59.5619 -172.3431 133.2922 11.77 -98.8417 151.825 36.2109 123.7604 14.4271 -101.187 -35.8342 -159.0852 -17.6765 -123.6864 78.3815 -27.6285 -153.6853 100.3048 145.2733 -104.4307 -67.2475 43.0485 -150.7662 76.5053 -76.7654 36.786 -67.9101 24.1812 -66.4917 37.9704 -82.944 26.4092 77.7983 -36.5318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00063 0.00139 0.00156 0.00173 0.00190 0.00220 0.00275 0.00401 0.00406 0.00551 0.00605 0.00716 0.00802 0.00929 0.00975 0.01098 0.01196 0.01271 0.01389 0.01422 0.01527 0.01644 0.01776 0.01866 0.01969 0.02106 0.02209 0.02653 0.02738 0.03027 0.03210 0.04190 0.04518 0.04663 0.05874 0.06088 0.07819 0.08148 0.08789 0.09981 0.11900 0.30224 0.37321 0.42611 0.44807 0.47005 0.47272 0.48225 0.49013 0.49337 0.49707 0.52453 0.53944 0.54118 0.54283 0.54343 Angle between quadratic step and forces= 64.83 degrees. 1 2 3 0.00211264 0.00001365 0.00000000 0.00000747 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.81606 1.84697 3.49385 3.45529 1.81644 1.85348 1.81767 3.75014 3.45633 1.90297 1.81822 3.05402 1.87725 3.73090 3.19068 1.83651 1.84629 1.83463 1.83448 3.55447 1.84015 1.85324 1.86313 2.19770 1.78628 1.86757 1.80865 2.19945 1.64699 1.90377 2.12031 1.73373 2.15063 1.86463 1.86777 2.31725 1.84880 1.84665 1.94844 1.81249 2.82021 1.82116 1.77925 1.55411 2.75381 1.92509 1.81161 1.76382 2.53385 2.62209 2.93928 2.81427 3.15555 2.98241 3.35370 3.14193 3.30963 3.26021 -2.99856 -1.26166 0.97402 -0.69735 1.03955 -3.00795 2.32639 0.20543 -1.72511 2.64985 0.63200 2.16003 0.25180 -1.76605 -0.62542 -2.77656 -0.30851 -2.15874 1.36801 -0.48221 -2.68231 1.75065 2.53550 -1.82266 -1.17369 0.75134 -2.63137 1.33527 -1.33981 0.64204 -1.18526 0.42204 -1.16050 0.66271 -1.44765 0.46093 1.35784 -0.63760 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00003 -0.00000 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00045 0.00014 -0.00002 -0.00001 -0.00003 0.00338 -0.00045 0.00007 -0.00002 -0.00115 -0.00008 0.01154 0.00021 -0.00004 -0.00003 -0.00010 0.00012 -0.00761 -0.00038 0.00039 0.00011 -0.00118 -0.00020 -0.00000 -0.00015 0.00188 0.00060 0.00007 -0.00035 0.00042 -0.00086 0.00029 -0.00018 0.00134 -0.00255 0.00044 0.00137 -0.00008 0.00044 0.00030 0.00196 -0.00002 -0.00285 0.00192 0.00061 0.00020 -0.00796 0.00552 -0.00063 0.00064 -0.00013 0.00099 0.00027 -0.00010 0.00056 0.00087 0.00121 0.00177 0.00214 -0.00046 0.00011 0.00048 -0.00081 0.00006 0.00158 0.00141 0.00093 -0.00065 -0.00082 -0.00130 0.00225 0.00097 0.00491 0.00392 0.00559 0.00460 0.00490 0.00391 -0.00341 -0.00262 -0.00381 -0.00301 -0.00102 0.00153 -0.00040 0.00067 -0.00311 -0.00254 0.00161 0.00199 -0.00233 -0.00091 -0.00311 -0.00546 -0.00002 -0.00003 0.00045 0.00014 -0.00002 -0.00001 -0.00003 0.00338 -0.00045 0.00006 -0.00002 -0.00115 -0.00008 0.01154 0.00021 -0.00004 -0.00003 -0.00010 0.00012 -0.00761 -0.00038 0.00039 0.00011 -0.00118 -0.00020 -0.00000 -0.00015 0.00188 0.00060 0.00007 -0.00035 0.00041 -0.00086 0.00029 -0.00018 0.00134 -0.00255 0.00044 0.00138 -0.00008 0.00043 0.00030 0.00196 -0.00002 -0.00285 0.00192 0.00061 0.00020 -0.00795 0.00552 -0.00064 0.00064 -0.00013 0.00099 0.00027 -0.00010 0.00056 0.00088 0.00121 0.00177 0.00214 -0.00046 0.00011 0.00048 -0.00081 0.00007 0.00158 0.00141 0.00093 -0.00065 -0.00082 -0.00130 0.00226 0.00097 0.00491 0.00391 0.00559 0.00460 0.00490 0.00391 -0.00342 -0.00262 -0.00381 -0.00301 -0.00102 0.00152 -0.00040 0.00067 -0.00311 -0.00254 0.00161 0.00199 -0.00233 -0.00091 -0.00311 -0.00546 1.81605 1.84695 3.49431 3.45543 1.81643 1.85347 1.81764 3.75351 3.45588 1.90304 1.81820 3.05286 1.87718 3.74244 3.19090 1.83646 1.84627 1.83454 1.83460 3.54686 1.83977 1.85364 1.86323 2.19652 1.78608 1.86757 1.80850 2.20133 1.64758 1.90383 2.11996 1.73414 2.14977 1.86492 1.86759 2.31859 1.84624 1.84709 1.94982 1.81241 2.82065 1.82146 1.78122 1.55409 2.75096 1.92701 1.81221 1.76401 2.52590 2.62761 2.93864 2.81491 3.15542 2.98340 3.35397 3.14183 3.31019 3.26109 -2.99735 -1.25989 0.97616 -0.69780 1.03966 -3.00747 2.32558 0.20549 -1.72353 2.65126 0.63293 2.15938 0.25098 -1.76735 -0.62317 -2.77559 -0.30360 -2.15482 1.37361 -0.47761 -2.67741 1.75455 2.53208 -1.82528 -1.17750 0.74833 -2.63239 1.33679 -1.34021 0.64271 -1.18837 0.41950 -1.15889 0.66470 -1.44998 0.46002 1.35472 -0.64306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000014 0.010021 0.002115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.020500e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.7513113081 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) -0.0187728587 0.000000 0.961020 0.000000 0.977376 1.555698 0.000000 5.016136 5.306451 5.025781 0.000000 3.822025 4.731255 3.388256 4.877245 0.000000 3.303347 4.156500 2.682844 5.014600 0.980817 0.000000 2.778587 3.313497 1.828461 5.182487 2.775724 1.829011 0.000000 3.227616 3.664105 2.358176 4.518294 3.019927 2.226409 1.007010 0.000000 4.343918 5.282845 3.943137 5.786242 0.961870 1.561724 3.350803 3.768146 0.000000 3.443729 3.854451 2.471164 6.041254 3.463490 2.489855 0.962160 1.581471 3.882424 0.000000 4.406155 4.795417 4.289782 0.961221 4.000406 4.088001 4.279023 3.619954 4.932482 5.139264 0.000000 3.692233 4.170899 3.710869 1.571507 3.492498 3.630200 3.988863 3.541594 4.385367 4.919875 0.993398 0.000000 2.792966 3.490493 3.056010 3.183229 2.875571 3.094384 3.780347 3.771731 3.568529 4.733646 2.669823 1.688437 0.000000 3.022094 3.870342 3.066991 3.698879 1.960596 2.343516 3.432432 3.525096 2.612965 4.354621 3.024345 2.165442 0.971838 0.000000 1.848868 2.535066 2.268553 3.699418 3.131220 3.074732 3.383325 3.518397 3.783778 4.297315 3.162684 2.240964 0.977017 1.534130 0.000000 5.536403 6.211930 5.019731 3.673199 2.906526 3.189850 4.002952 3.421864 3.628826 4.622165 2.908145 3.188395 3.970394 3.502538 4.538740 0.000000 5.041282 5.811901 4.541154 4.022147 1.984487 2.411932 3.578695 3.227000 2.666151 4.233740 3.184097 3.161085 3.510457 2.859424 4.057490 0.970846 0.000000 5.310032 5.932105 4.929097 2.742131 3.195333 3.507779 4.228190 3.593211 4.015388 4.967985 2.051024 2.420970 3.465169 3.203550 4.115184 0.970764 1.533597 0.000000 4.331699 4.662245 3.644950 3.637611 3.777479 3.299119 2.616291 1.616115 4.651637 3.090433 2.828896 3.202177 4.126228 4.029460 4.141075 2.775289 3.061662 2.794823 0.000000 4.136659 4.421832 3.640666 2.720135 3.936384 3.593787 3.076855 2.156845 4.877448 3.724842 1.974308 2.441558 3.611278 3.713048 3.689771 2.862280 3.192457 2.543039 0.973767 0.000000 4.840182 5.312776 4.161055 3.673455 3.413570 3.127637 2.966850 2.080759 4.256352 3.456475 2.827884 3.239742 4.174591 3.916367 4.382848 1.880943 2.288301 2.102237 0.980693 1.508757 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:2.8301,.4745,-.4638;3.2744,.6562,-1.2963;2.3583,-.3741,-.5757;-1.6748,2.5659,-1.1665;.1176,-.7399,1.9394;.5603,-1.2368,1.2189;1.1362,-1.728,-.4461;.3179,-1.485,-.9803;.4113,-1.1268,2.7696;1.3627,-2.6335,-.6797;-1.3826,1.7079,-.8464;-.5845,1.8666,-.2765;.7272,1.8226,.7857;.5403,1.0991,1.4071;1.5462,1.5383,.3352;-2.4968,-.4929,.6937;-1.7622,-.5941,1.3203;-2.4137,.4188,.3708;-1.0739,-.9908,-1.6364;-1.072,-.023,-1.7438;-1.7255,-1.0983,-.9114; 1.3727875 1.0013177 0.9157576 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= 4.06D-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 -535.323887533289 -535.323887533 1 5.336085844744e+02 -2.057740125540e+03 5.930751150827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.03D+01 1.04D+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= 1.45D+00 1.81D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.44D-02 1.53D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.81D-05 6.73D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.43D-08 3.60D-05. 39 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.92D-11 6.63D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 357 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.723 -1.726 60.585 -0.369 -1.145 59.902 71.694 -1.971 72.335 -0.298 -2.289 71.802 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1784.500S Mon Apr 24 04:56:52 2023 -19.15134 -19.15010 -19.13340 -19.12849 -19.12209 -19.11510 -19.11069 -1.04645 -1.03471 -1.02342 -1.02191 -1.00984 -0.99927 -0.99653 -0.57294 -0.55575 -0.55010 -0.54493 -0.52554 -0.52295 -0.52129 -0.44852 -0.43784 -0.41951 -0.40628 -0.39548 -0.38810 -0.36518 -0.34952 -0.34375 -0.33022 -0.32789 -0.32445 -0.31250 -0.30341 -0.00962 0.02678 0.02788 0.04073 0.07470 0.08801 0.09377 0.10736 0.10990 0.12372 0.12986 0.14648 0.14992 0.15715 0.16244 0.16590 0.17762 0.18139 0.19577 0.20790 0.21833 0.22046 0.22345 0.23142 0.23752 0.24495 0.24549 0.25063 0.25320 0.25883 0.27047 0.27419 0.28109 0.28953 0.29404 0.31828 0.35812 0.38872 0.41263 0.43434 0.44210 0.46303 0.49213 0.50712 0.50948 0.52829 0.54100 0.55023 0.55873 0.57148 0.59673 0.60310 0.62047 0.62299 0.62674 0.64030 0.89817 0.90986 0.93595 0.95521 0.97451 0.98332 0.98542 0.99041 0.99698 1.00941 1.02025 1.03309 1.04289 1.05250 1.06082 1.06494 1.06693 1.08326 1.08947 1.09498 1.12365 1.19385 1.22300 1.23001 1.27484 1.28597 1.29506 1.31495 1.32017 1.33031 1.35605 1.37262 1.38280 1.38575 1.40283 1.42056 1.44045 1.47838 1.49465 1.49906 1.52631 1.54743 1.56598 1.57974 1.60087 1.60684 1.63666 1.68382 1.71069 1.71810 1.72899 1.75427 1.77800 1.81057 1.82556 1.84218 2.00580 2.01379 2.02389 2.04037 2.11050 2.17153 2.18843 2.21483 2.25681 2.28204 2.29982 2.30853 2.38502 2.40563 2.45329 2.47066 2.48003 2.52103 2.60099 2.62921 2.63844 2.64515 2.67451 2.71914 2.74245 2.77774 2.80467 2.86481 3.04576 3.06558 3.07093 3.09568 3.11490 3.11828 3.12682 3.13543 3.14371 3.15549 3.16325 3.17981 3.19415 3.21043 3.27660 3.29962 3.30810 3.32555 3.35016 3.35898 3.38768 3.63212 3.67160 3.69392 3.70506 3.72574 3.75114 3.79265 3.87108 3.88924 3.89929 3.91203 3.91775 3.92953 3.94201 4.96966 4.98348 4.99750 4.99959 5.00912 5.03377 5.05564 5.36011 5.36643 5.39304 5.42395 5.44002 5.45268 5.47551 5.61787 5.62571 5.65317 5.66075 5.67137 5.67565 5.69899 49.86243 49.87930 49.90300 49.90733 49.91746 49.93792 49.94765 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 -0.646388 0.272715 0.363666 0.302353 -0.697781 0.362313 -0.764898 0.437881 0.300725 0.306055 -0.770127 0.413486 -0.637168 0.312702 0.367152 -0.615078 0.352809 0.313646 -0.623371 0.327061 0.322246 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 -0.010007 -0.034743 -0.020962 -0.054287 0.042686 0.051376 0.025936 -0.00000 1.07065673e+00 -4.76256769e-01 -1.71141180e-01 6.37234960e+01 -1.72582099e+00 6.05854417e+01 -3.69302903e-01 -1.14465173e+00 5.99023314e+01 -3.8211 -0.0005 0.0002 0.0003 2.5729 4.2630 51.6757 63.9771 77.3309 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 51.6752 63.9767 77.3308 80.4582 97.6504 121.0298 158.9927 181.0397 191.1459 204.0320 212.0685 221.2333 226.4582 253.0665 265.3678 302.3388 315.7590 330.4202 342.5583 411.6069 432.4460 452.7104 474.3272 506.6916 549.2402 568.6234 608.3603 641.8983 679.7413 711.8327 722.0338 786.7032 814.3493 899.5014 1003.4158 1137.8494 1632.8814 1646.6430 1654.5845 1679.3616 1683.2132 1723.7497 1740.8184 3008.1678 3258.0235 3496.9838 3532.6702 3567.0048 3605.1093 3667.2396 3688.8726 3699.5135 3748.7635 3873.8754 3881.9498 3885.8416 3892.0819 4.6107 5.8871 6.6950 6.5781 7.0029 4.6207 5.0806 5.3861 5.8161 5.9828 3.6564 1.7247 2.5893 5.7340 1.2240 4.2343 1.1876 3.2964 1.1606 1.0645 1.0685 1.0749 1.0489 1.0599 1.0775 1.0469 1.0368 1.0616 1.0768 1.0530 1.0809 1.0412 1.0644 1.0808 1.0460 1.0445 1.0754 1.0746 1.0715 1.0691 1.0747 1.0700 1.0687 1.0706 1.0665 1.0627 1.0628 1.0594 1.0572 1.0567 1.0590 1.0663 1.0817 1.0655 1.0684 1.0665 1.0694 0.0073 0.0142 0.0236 0.0251 0.0393 0.0399 0.0757 0.1040 0.1252 0.1467 0.0969 0.0497 0.0782 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111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2589,.7416,-2.5003;-1.2234,1.5866,-2.9568;-1.6027,.9205,-1.6031;3.2256,.5354,-.2625;-1.0234,-1.7749,.3666;-1.5311,-.9364,.332;-1.9274,.8439,.1947;-1.1372,1.2257,.6885;-1.6645,-2.4919,.3718;-2.7149,1.2399,.5804;2.3246,.39,.0391;1.8486,-.0907,-.6883;.8066,-.9573,-1.6953;.24,-1.4797,-1.1033;.1801,-.3677,-2.1585;1.0024,-.9259,2.2701;.3537,-1.4307,1.7535;1.7173,-.738,1.6408;.2188,1.6154,1.4767;.9833,1.5732,.875;.3876,.838,2.0502; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2589,.7416,-2.5003;-1.2234,1.5866,-2.9568;-1.6027,.9205,-1.6031;3.2256,.5354,-.2625;-1.0234,-1.7749,.3666;-1.5311,-.9364,.332;-1.9274,.8438,.1947;-1.1372,1.2257,.6885;-1.6645,-2.4919,.3718;-2.7149,1.2399,.5804;2.3246,.39,.0391;1.8486,-.0907,-.6883;.8066,-.9573,-1.6953;.24,-1.4797,-1.1033;.1801,-.3677,-2.1585;1.0024,-.9259,2.2701;.3537,-1.4307,1.7535;1.7173,-.738,1.6408;.2188,1.6154,1.4767;.9833,1.5732,.875;.3876,.838,2.0502; 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/ CONF17 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 35 395.7513113081 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) -0.0187728587 0.000000 0.961020 0.000000 0.977376 1.555698 0.000000 5.016136 5.306451 5.025781 0.000000 3.822025 4.731255 3.388256 4.877245 0.000000 3.303347 4.156500 2.682844 5.014600 0.980817 0.000000 2.778587 3.313497 1.828461 5.182487 2.775724 1.829011 0.000000 3.227616 3.664105 2.358176 4.518294 3.019927 2.226409 1.007010 0.000000 4.343918 5.282845 3.943137 5.786242 0.961870 1.561724 3.350803 3.768146 0.000000 3.443729 3.854451 2.471164 6.041254 3.463490 2.489855 0.962160 1.581471 3.882424 0.000000 4.406155 4.795417 4.289782 0.961221 4.000406 4.088001 4.279023 3.619954 4.932482 5.139264 0.000000 3.692233 4.170899 3.710869 1.571507 3.492498 3.630200 3.988863 3.541594 4.385367 4.919875 0.993398 0.000000 2.792966 3.490493 3.056010 3.183229 2.875571 3.094384 3.780347 3.771731 3.568529 4.733646 2.669823 1.688437 0.000000 3.022094 3.870342 3.066991 3.698879 1.960596 2.343516 3.432432 3.525096 2.612965 4.354621 3.024345 2.165442 0.971838 0.000000 1.848868 2.535066 2.268553 3.699418 3.131220 3.074732 3.383325 3.518397 3.783778 4.297315 3.162684 2.240964 0.977017 1.534130 0.000000 5.536403 6.211930 5.019731 3.673199 2.906526 3.189850 4.002952 3.421864 3.628826 4.622165 2.908145 3.188395 3.970394 3.502538 4.538740 0.000000 5.041282 5.811901 4.541154 4.022147 1.984487 2.411932 3.578695 3.227000 2.666151 4.233740 3.184097 3.161085 3.510457 2.859424 4.057490 0.970846 0.000000 5.310032 5.932105 4.929097 2.742131 3.195333 3.507779 4.228190 3.593211 4.015388 4.967985 2.051024 2.420970 3.465169 3.203550 4.115184 0.970764 1.533597 0.000000 4.331699 4.662245 3.644950 3.637611 3.777479 3.299119 2.616291 1.616115 4.651637 3.090433 2.828896 3.202177 4.126228 4.029460 4.141075 2.775289 3.061662 2.794823 0.000000 4.136659 4.421832 3.640666 2.720135 3.936384 3.593787 3.076855 2.156845 4.877448 3.724842 1.974308 2.441558 3.611278 3.713048 3.689771 2.862280 3.192457 2.543039 0.973767 0.000000 4.840182 5.312776 4.161055 3.673455 3.413570 3.127637 2.966850 2.080759 4.256352 3.456475 2.827884 3.239742 4.174591 3.916367 4.382848 1.880943 2.288301 2.102237 0.980693 1.508757 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:2.8301,.4745,-.4638;3.2744,.6562,-1.2963;2.3583,-.3741,-.5757;-1.6748,2.5659,-1.1665;.1176,-.7399,1.9394;.5603,-1.2368,1.2189;1.1362,-1.728,-.4461;.3179,-1.485,-.9803;.4113,-1.1268,2.7696;1.3627,-2.6335,-.6797;-1.3826,1.7079,-.8464;-.5845,1.8666,-.2765;.7272,1.8226,.7857;.5403,1.0991,1.4071;1.5462,1.5383,.3352;-2.4968,-.4929,.6937;-1.7622,-.5941,1.3203;-2.4137,.4188,.3708;-1.0739,-.9908,-1.6364;-1.072,-.023,-1.7438;-1.7255,-1.0983,-.9114; 1.3727875 1.0013177 0.9157576 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= 4.06D-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 -535.323887533285 -535.323887533 1 5.336085917158e+02 -2.057740127614e+03 5.930751099152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT26.300S Mon Apr 24 04:56:55 2023 -19.15134 -19.15010 -19.13340 -19.12849 -19.12209 -19.11510 -19.11069 -1.04645 -1.03471 -1.02342 -1.02191 -1.00984 -0.99927 -0.99653 -0.57294 -0.55575 -0.55010 -0.54493 -0.52554 -0.52295 -0.52129 -0.44852 -0.43784 -0.41951 -0.40628 -0.39548 -0.38810 -0.36518 -0.34952 -0.34375 -0.33022 -0.32789 -0.32445 -0.31250 -0.30341 -0.00962 0.02678 0.02788 0.04073 0.07470 0.08801 0.09377 0.10736 0.10990 0.12372 0.12986 0.14648 0.14992 0.15715 0.16244 0.16590 0.17762 0.18139 0.19577 0.20790 0.21833 0.22046 0.22345 0.23142 0.23752 0.24495 0.24549 0.25063 0.25320 0.25883 0.27047 0.27419 0.28109 0.28953 0.29404 0.31828 0.35812 0.38872 0.41263 0.43434 0.44210 0.46303 0.49213 0.50712 0.50948 0.52829 0.54100 0.55023 0.55873 0.57148 0.59673 0.60310 0.62047 0.62299 0.62674 0.64030 0.89817 0.90986 0.93595 0.95521 0.97451 0.98332 0.98542 0.99041 0.99698 1.00941 1.02025 1.03309 1.04289 1.05250 1.06082 1.06494 1.06693 1.08326 1.08947 1.09498 1.12365 1.19385 1.22300 1.23001 1.27484 1.28597 1.29506 1.31495 1.32017 1.33031 1.35605 1.37262 1.38280 1.38575 1.40283 1.42056 1.44045 1.47838 1.49465 1.49906 1.52631 1.54743 1.56598 1.57974 1.60087 1.60684 1.63666 1.68382 1.71069 1.71810 1.72899 1.75427 1.77800 1.81057 1.82556 1.84218 2.00580 2.01379 2.02389 2.04037 2.11050 2.17153 2.18843 2.21483 2.25681 2.28204 2.29982 2.30853 2.38502 2.40563 2.45329 2.47066 2.48003 2.52103 2.60099 2.62921 2.63844 2.64515 2.67451 2.71914 2.74245 2.77774 2.80467 2.86481 3.04576 3.06558 3.07093 3.09568 3.11490 3.11828 3.12682 3.13543 3.14371 3.15549 3.16325 3.17981 3.19415 3.21043 3.27660 3.29962 3.30810 3.32555 3.35016 3.35898 3.38768 3.63212 3.67160 3.69392 3.70506 3.72574 3.75114 3.79265 3.87108 3.88924 3.89929 3.91203 3.91775 3.92953 3.94201 4.96966 4.98348 4.99750 4.99959 5.00912 5.03377 5.05564 5.36011 5.36643 5.39304 5.42395 5.44002 5.45268 5.47551 5.61787 5.62571 5.65317 5.66075 5.67137 5.67565 5.69899 49.86243 49.87930 49.90300 49.90733 49.91746 49.93792 49.94765 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 -0.646388 0.272715 0.363666 0.302353 -0.697782 0.362313 -0.764898 0.437881 0.300725 0.306055 -0.770127 0.413486 -0.637168 0.312702 0.367152 -0.615078 0.352809 0.313646 -0.623371 0.327061 0.322246 0.00000 2.7213 -1.2105 -0.4350 3.0100 -53.3107 -40.2912 -42.2067 -10.2342 -3.1195 -7.8561 -8.0412 4.9783 3.0628 -10.2342 -3.1195 -7.8561 27.2555 -15.7308 25.3179 0.9689 11.8940 -27.0099 17.7564 -2.4803 -12.5589 -0.0998 -903.2455 -423.4868 -349.7795 -35.9511 -32.7314 -78.1643 -36.0674 -8.6014 -55.8846 -194.1108 -184.8738 -142.1038 -16.6652 -1.5338 -21.3993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3238875 RMSD=2.517e-09 Dipole=-0.98256,0.3772188,-0.5428612 Quadrupole=8.4092131,1.306631,-9.7158441,1.9240314,-3.9577705,-4.6825641 PG=C01 [X(H14O7)] 0 -1.2589010095 0.7416289193 -2.5003378601 0 -1.2234140056 1.586570257 -2.9568181961 0 -1.6027148172 0.9204546185 -1.6030765495 0 3.2256460894 0.5354245734 -0.2624951172 0 -1.0233737877 -1.7748880043 0.3666366759 0 -1.5310823723 -0.9364160215 0.3320075831 0 -1.9274132192 0.8438503413 0.1946919298 0 -1.1371769717 1.225685692 0.6884515612 0 -1.6644886143 -2.4919226398 0.3718154641 0 -2.7148904738 1.2398799581 0.5804265011 0 2.3246308018 0.3900248289 0.039126532 0 1.8485689604 -0.0906652513 -0.6882951699 0 0.8065972234 -0.9572852098 -1.6953134486 0 0.2400282029 -1.4797393931 -1.1032741519 0 0.180105212 -0.367736614 -2.1584578439 0 1.0024404822 -0.9259428875 2.2701233967 0 0.3537360754 -1.430712453 1.7534676179 0 1.717317998 -0.7379806102 1.6408358347 0 0.2187949026 1.6154234174 1.4766603752 0 0.9832904523 1.5732425696 0.8750055038 0 0.3876277386 0.8380202767 2.0501576244 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2589,.7416,-2.5003;-1.2234,1.5866,-2.9568;-1.6027,.9205,-1.6031;3.2256,.5354,-.2625;-1.0234,-1.7749,.3666;-1.5311,-.9364,.332;-1.9274,.8438,.1947;-1.1372,1.2257,.6885;-1.6645,-2.4919,.3718;-2.7149,1.2399,.5804;2.3246,.39,.0391;1.8486,-.0907,-.6883;.8066,-.9573,-1.6953;.24,-1.4797,-1.1033;.1801,-.3677,-2.1585;1.0024,-.9259,2.2701;.3537,-1.4307,1.7535;1.7173,-.738,1.6408;.2188,1.6154,1.4767;.9833,1.5732,.875;.3876,.838,2.0502; 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/ CONF17 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 35 395.7513113081 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) -0.0187728587 0.000000 0.961020 0.000000 0.977376 1.555698 0.000000 5.016136 5.306451 5.025781 0.000000 3.822025 4.731255 3.388256 4.877245 0.000000 3.303347 4.156500 2.682844 5.014600 0.980817 0.000000 2.778587 3.313497 1.828461 5.182487 2.775724 1.829011 0.000000 3.227616 3.664105 2.358176 4.518294 3.019927 2.226409 1.007010 0.000000 4.343918 5.282845 3.943137 5.786242 0.961870 1.561724 3.350803 3.768146 0.000000 3.443729 3.854451 2.471164 6.041254 3.463490 2.489855 0.962160 1.581471 3.882424 0.000000 4.406155 4.795417 4.289782 0.961221 4.000406 4.088001 4.279023 3.619954 4.932482 5.139264 0.000000 3.692233 4.170899 3.710869 1.571507 3.492498 3.630200 3.988863 3.541594 4.385367 4.919875 0.993398 0.000000 2.792966 3.490493 3.056010 3.183229 2.875571 3.094384 3.780347 3.771731 3.568529 4.733646 2.669823 1.688437 0.000000 3.022094 3.870342 3.066991 3.698879 1.960596 2.343516 3.432432 3.525096 2.612965 4.354621 3.024345 2.165442 0.971838 0.000000 1.848868 2.535066 2.268553 3.699418 3.131220 3.074732 3.383325 3.518397 3.783778 4.297315 3.162684 2.240964 0.977017 1.534130 0.000000 5.536403 6.211930 5.019731 3.673199 2.906526 3.189850 4.002952 3.421864 3.628826 4.622165 2.908145 3.188395 3.970394 3.502538 4.538740 0.000000 5.041282 5.811901 4.541154 4.022147 1.984487 2.411932 3.578695 3.227000 2.666151 4.233740 3.184097 3.161085 3.510457 2.859424 4.057490 0.970846 0.000000 5.310032 5.932105 4.929097 2.742131 3.195333 3.507779 4.228190 3.593211 4.015388 4.967985 2.051024 2.420970 3.465169 3.203550 4.115184 0.970764 1.533597 0.000000 4.331699 4.662245 3.644950 3.637611 3.777479 3.299119 2.616291 1.616115 4.651637 3.090433 2.828896 3.202177 4.126228 4.029460 4.141075 2.775289 3.061662 2.794823 0.000000 4.136659 4.421832 3.640666 2.720135 3.936384 3.593787 3.076855 2.156845 4.877448 3.724842 1.974308 2.441558 3.611278 3.713048 3.689771 2.862280 3.192457 2.543039 0.973767 0.000000 4.840182 5.312776 4.161055 3.673455 3.413570 3.127637 2.966850 2.080759 4.256352 3.456475 2.827884 3.239742 4.174591 3.916367 4.382848 1.880943 2.288301 2.102237 0.980693 1.508757 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:2.8301,.4745,-.4638;3.2744,.6562,-1.2963;2.3583,-.3741,-.5757;-1.6748,2.5659,-1.1665;.1176,-.7399,1.9394;.5603,-1.2368,1.2189;1.1362,-1.728,-.4461;.3179,-1.485,-.9803;.4113,-1.1268,2.7696;1.3627,-2.6335,-.6797;-1.3826,1.7079,-.8464;-.5845,1.8666,-.2765;.7272,1.8226,.7857;.5403,1.0991,1.4071;1.5462,1.5383,.3352;-2.4968,-.4929,.6937;-1.7622,-.5941,1.3203;-2.4137,.4188,.3708;-1.0739,-.9908,-1.6364;-1.072,-.023,-1.7438;-1.7255,-1.0983,-.9114; 1.3727875 1.0013177 0.9157576 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= 4.06D-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 -535.323887533285 -535.323887533 1 5.336085917158e+02 -2.057740127614e+03 5.930751099152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2242 171.62 0.0273 0.000 35 36 0.69607 -535.058401648 2 Singlet-A 7.4115 167.29 0.0299 0.000 34 36 0.69425 3 Singlet-A 7.7332 160.33 0.0499 0.000 33 36 0.68525 4 Singlet-A 7.7811 159.34 0.0651 0.000 31 36 0.59655 31 37 -0.13800 31 39 0.11602 32 36 -0.28166 34 37 0.10798 5 Singlet-A 7.8341 158.26 0.0264 0.000 31 36 0.29219 32 36 0.58704 32 38 0.20690 6 Singlet-A 8.0088 154.81 0.0283 0.000 30 36 0.65290 30 37 0.13657 30 38 -0.10450 7 Singlet-A 8.1743 151.68 0.0472 0.000 29 36 0.62791 30 37 -0.10294 35 38 -0.23756 8 Singlet-A 8.2011 151.18 0.0379 0.000 29 36 0.20607 35 37 0.25109 35 38 0.60168 9 Singlet-A 8.2965 149.44 0.0010 0.000 35 37 0.63518 35 38 -0.23478 10 Singlet-A 8.4202 147.25 0.0096 0.000 34 37 -0.39649 34 38 0.52637 11 Singlet-A 8.4375 146.94 0.0179 0.000 31 36 -0.13618 32 38 -0.13302 34 37 0.49870 34 38 0.40957 34 39 -0.11651 12 Singlet-A 8.5241 145.45 0.0209 0.000 32 36 -0.22235 32 37 0.10892 32 38 0.51217 32 40 -0.10015 33 38 0.29439 34 38 0.17671 13 Singlet-A 8.6681 143.03 0.0075 0.000 31 36 0.13717 31 37 0.42266 31 38 -0.10576 31 39 -0.28479 32 37 -0.10407 34 37 0.26096 34 39 0.28010 14 Singlet-A 8.7365 141.92 0.0163 0.000 32 38 -0.16534 33 37 0.17245 33 38 0.27213 35 39 0.56927 15 Singlet-A 8.7551 141.61 0.0008 0.000 28 36 -0.32490 32 38 -0.19355 33 37 0.23491 33 38 0.35351 34 39 -0.13318 35 39 -0.34045 16 Singlet-A 8.8145 140.66 0.0121 0.000 28 36 0.47534 31 37 -0.12888 31 38 -0.12929 32 38 -0.13157 33 38 0.30276 34 39 0.29187 35 39 -0.13641 17 Singlet-A 8.8565 139.99 0.0093 0.000 31 37 -0.11562 32 38 0.10379 33 37 0.58806 33 38 -0.29899 18 Singlet-A 8.9064 139.21 0.0062 0.000 28 36 -0.30091 31 37 -0.32828 34 39 0.50392 19 Singlet-A 9.0179 137.49 0.0096 0.000 27 36 0.11385 30 36 -0.16860 30 37 0.49621 30 38 -0.23730 30 39 0.13068 32 37 0.28286 20 Singlet-A 9.0465 137.05 0.0066 0.000 28 36 -0.14815 30 37 -0.17400 30 38 0.12475 31 38 -0.36231 32 37 0.49436 33 37 0.11190 PT1623.100S Mon Apr 24 05:00:19 2023 -19.15134 -19.15010 -19.13340 -19.12849 -19.12209 -19.11510 -19.11069 -1.04645 -1.03471 -1.02342 -1.02191 -1.00984 -0.99927 -0.99653 -0.57294 -0.55575 -0.55010 -0.54493 -0.52554 -0.52295 -0.52129 -0.44852 -0.43784 -0.41951 -0.40628 -0.39548 -0.38810 -0.36518 -0.34952 -0.34375 -0.33022 -0.32789 -0.32445 -0.31250 -0.30341 -0.00962 0.02678 0.02788 0.04073 0.07470 0.08801 0.09377 0.10736 0.10990 0.12372 0.12986 0.14648 0.14992 0.15715 0.16244 0.16590 0.17762 0.18139 0.19577 0.20790 0.21833 0.22046 0.22345 0.23142 0.23752 0.24495 0.24549 0.25063 0.25320 0.25883 0.27047 0.27419 0.28109 0.28953 0.29404 0.31828 0.35812 0.38872 0.41263 0.43434 0.44210 0.46303 0.49213 0.50712 0.50948 0.52829 0.54100 0.55023 0.55873 0.57148 0.59673 0.60310 0.62047 0.62299 0.62674 0.64030 0.89817 0.90986 0.93595 0.95521 0.97451 0.98332 0.98542 0.99041 0.99698 1.00941 1.02025 1.03309 1.04289 1.05250 1.06082 1.06494 1.06693 1.08326 1.08947 1.09498 1.12365 1.19385 1.22300 1.23001 1.27484 1.28597 1.29506 1.31495 1.32017 1.33031 1.35605 1.37262 1.38280 1.38575 1.40283 1.42056 1.44045 1.47838 1.49465 1.49906 1.52631 1.54743 1.56598 1.57974 1.60087 1.60684 1.63666 1.68382 1.71069 1.71810 1.72899 1.75427 1.77800 1.81057 1.82556 1.84218 2.00580 2.01379 2.02389 2.04037 2.11050 2.17153 2.18843 2.21483 2.25681 2.28204 2.29982 2.30853 2.38502 2.40563 2.45329 2.47066 2.48003 2.52103 2.60099 2.62921 2.63844 2.64515 2.67451 2.71914 2.74245 2.77774 2.80467 2.86481 3.04576 3.06558 3.07093 3.09568 3.11490 3.11828 3.12682 3.13543 3.14371 3.15549 3.16325 3.17981 3.19415 3.21043 3.27660 3.29962 3.30810 3.32555 3.35016 3.35898 3.38768 3.63212 3.67160 3.69392 3.70506 3.72574 3.75114 3.79265 3.87108 3.88924 3.89929 3.91203 3.91775 3.92953 3.94201 4.96966 4.98348 4.99750 4.99959 5.00912 5.03377 5.05564 5.36011 5.36643 5.39304 5.42395 5.44002 5.45268 5.47551 5.61787 5.62571 5.65317 5.66075 5.67137 5.67565 5.69899 49.86243 49.87930 49.90300 49.90733 49.91746 49.93792 49.94765 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 -0.646388 0.272715 0.363666 0.302353 -0.697782 0.362313 -0.764898 0.437881 0.300725 0.306055 -0.770127 0.413486 -0.637168 0.312702 0.367152 -0.615078 0.352809 0.313646 -0.623371 0.327061 0.322246 0.00000 2.7213 -1.2105 -0.4350 3.0100 -53.3107 -40.2912 -42.2067 -10.2342 -3.1195 -7.8561 -8.0412 4.9783 3.0628 -10.2342 -3.1195 -7.8561 27.2555 -15.7308 25.3179 0.9689 11.8940 -27.0099 17.7564 -2.4803 -12.5589 -0.0998 -903.2455 -423.4868 -349.7795 -35.9511 -32.7314 -78.1643 -36.0674 -8.6014 -55.8846 -194.1108 -184.8738 -142.1038 -16.6652 -1.5338 -21.3993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF17gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3238875 RMSD=2.517e-09 PG=C01 [X(H14O7)] 0 -1.2589010095 0.7416289193 -2.5003378601 0 -1.2234140056 1.586570257 -2.9568181961 0 -1.6027148172 0.9204546185 -1.6030765495 0 3.2256460894 0.5354245734 -0.2624951172 0 -1.0233737877 -1.7748880043 0.3666366759 0 -1.5310823723 -0.9364160215 0.3320075831 0 -1.9274132192 0.8438503413 0.1946919298 0 -1.1371769717 1.225685692 0.6884515612 0 -1.6644886143 -2.4919226398 0.3718154641 0 -2.7148904738 1.2398799581 0.5804265011 0 2.3246308018 0.3900248289 0.039126532 0 1.8485689604 -0.0906652513 -0.6882951699 0 0.8065972234 -0.9572852098 -1.6953134486 0 0.2400282029 -1.4797393931 -1.1032741519 0 0.180105212 -0.367736614 -2.1584578439 0 1.0024404822 -0.9259428875 2.2701233967 0 0.3537360754 -1.430712453 1.7534676179 0 1.717317998 -0.7379806102 1.6408358347 0 0.2187949026 1.6154234174 1.4766603752 0 0.9832904523 1.5732425696 0.8750055038 0 0.3876277386 0.8380202767 2.0501576244 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2589,.7416,-2.5003;-1.2234,1.5866,-2.9568;-1.6027,.9205,-1.6031;3.2256,.5354,-.2625;-1.0234,-1.7749,.3666;-1.5311,-.9364,.332;-1.9274,.8438,.1947;-1.1372,1.2257,.6885;-1.6645,-2.4919,.3718;-2.7149,1.2399,.5804;2.3246,.39,.0391;1.8486,-.0907,-.6883;.8066,-.9573,-1.6953;.24,-1.4797,-1.1033;.1801,-.3677,-2.1585;1.0024,-.9259,2.2701;.3537,-1.4307,1.7535;1.7173,-.738,1.6408;.2188,1.6154,1.4767;.9833,1.5732,.875;.3876,.838,2.0502; 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/ CONF17 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 35 395.7513113081 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) -0.0187728587 0.000000 0.961020 0.000000 0.977376 1.555698 0.000000 5.016136 5.306451 5.025781 0.000000 3.822025 4.731255 3.388256 4.877245 0.000000 3.303347 4.156500 2.682844 5.014600 0.980817 0.000000 2.778587 3.313497 1.828461 5.182487 2.775724 1.829011 0.000000 3.227616 3.664105 2.358176 4.518294 3.019927 2.226409 1.007010 0.000000 4.343918 5.282845 3.943137 5.786242 0.961870 1.561724 3.350803 3.768146 0.000000 3.443729 3.854451 2.471164 6.041254 3.463490 2.489855 0.962160 1.581471 3.882424 0.000000 4.406155 4.795417 4.289782 0.961221 4.000406 4.088001 4.279023 3.619954 4.932482 5.139264 0.000000 3.692233 4.170899 3.710869 1.571507 3.492498 3.630200 3.988863 3.541594 4.385367 4.919875 0.993398 0.000000 2.792966 3.490493 3.056010 3.183229 2.875571 3.094384 3.780347 3.771731 3.568529 4.733646 2.669823 1.688437 0.000000 3.022094 3.870342 3.066991 3.698879 1.960596 2.343516 3.432432 3.525096 2.612965 4.354621 3.024345 2.165442 0.971838 0.000000 1.848868 2.535066 2.268553 3.699418 3.131220 3.074732 3.383325 3.518397 3.783778 4.297315 3.162684 2.240964 0.977017 1.534130 0.000000 5.536403 6.211930 5.019731 3.673199 2.906526 3.189850 4.002952 3.421864 3.628826 4.622165 2.908145 3.188395 3.970394 3.502538 4.538740 0.000000 5.041282 5.811901 4.541154 4.022147 1.984487 2.411932 3.578695 3.227000 2.666151 4.233740 3.184097 3.161085 3.510457 2.859424 4.057490 0.970846 0.000000 5.310032 5.932105 4.929097 2.742131 3.195333 3.507779 4.228190 3.593211 4.015388 4.967985 2.051024 2.420970 3.465169 3.203550 4.115184 0.970764 1.533597 0.000000 4.331699 4.662245 3.644950 3.637611 3.777479 3.299119 2.616291 1.616115 4.651637 3.090433 2.828896 3.202177 4.126228 4.029460 4.141075 2.775289 3.061662 2.794823 0.000000 4.136659 4.421832 3.640666 2.720135 3.936384 3.593787 3.076855 2.156845 4.877448 3.724842 1.974308 2.441558 3.611278 3.713048 3.689771 2.862280 3.192457 2.543039 0.973767 0.000000 4.840182 5.312776 4.161055 3.673455 3.413570 3.127637 2.966850 2.080759 4.256352 3.456475 2.827884 3.239742 4.174591 3.916367 4.382848 1.880943 2.288301 2.102237 0.980693 1.508757 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:2.8301,.4745,-.4638;3.2744,.6562,-1.2963;2.3583,-.3741,-.5757;-1.6748,2.5659,-1.1665;.1176,-.7399,1.9394;.5603,-1.2368,1.2189;1.1362,-1.728,-.4461;.3179,-1.485,-.9803;.4113,-1.1268,2.7696;1.3627,-2.6335,-.6797;-1.3826,1.7079,-.8464;-.5845,1.8666,-.2765;.7272,1.8226,.7857;.5403,1.0991,1.4071;1.5462,1.5383,.3352;-2.4968,-.4929,.6937;-1.7622,-.5941,1.3203;-2.4137,.4188,.3708;-1.0739,-.9908,-1.6364;-1.072,-.023,-1.7438;-1.7255,-1.0983,-.9114; 1.3727875 1.0013177 0.9157576 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= 2.46D-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 -535.329519522398 -535.345513136473 -0.015993614075 -535.345621953102 -0.000108816629 -535.345692903487 -0.000070950385 -535.345707311185 -0.000014407698 -535.345707590759 -0.000000279574 -535.345707630424 -0.000000039665 -535.345707635860 -0.000000005437 -535.345707635893 -0.000000000033 -535.345707636 9 5.335467255719e+02 -2.057829581063e+03 5.932046094063e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT530.500S Mon Apr 24 05:01:26 2023 -19.14930 -19.14760 -19.13223 -19.12662 -19.12127 -19.11447 -19.11082 -1.04338 -1.03167 -1.02082 -1.01934 -1.00748 -0.99708 -0.99460 -0.56969 -0.55253 -0.54745 -0.54198 -0.52367 -0.52107 -0.51950 -0.44696 -0.43685 -0.41859 -0.40523 -0.39509 -0.38845 -0.36532 -0.34769 -0.34237 -0.32952 -0.32672 -0.32388 -0.31235 -0.30395 -0.00958 0.02649 0.02686 0.04042 0.07380 0.08752 0.09320 0.10738 0.10996 0.12377 0.12961 0.14613 0.14910 0.15671 0.16136 0.16424 0.17559 0.18062 0.19309 0.20489 0.21331 0.21693 0.22062 0.22651 0.23359 0.24331 0.24399 0.24827 0.25181 0.25543 0.26739 0.26961 0.27551 0.28635 0.28901 0.31198 0.34945 0.37000 0.40187 0.41826 0.42681 0.44367 0.46398 0.47028 0.48423 0.49634 0.50388 0.51666 0.52240 0.53472 0.53736 0.54068 0.55947 0.56508 0.57626 0.58515 0.60726 0.61955 0.63944 0.65813 0.66769 0.68307 0.69092 0.69119 0.71473 0.74247 0.74948 0.76850 0.78757 0.79674 0.81085 0.81918 0.83223 0.83637 0.85567 0.86278 0.87203 0.87690 0.88046 0.89206 0.90372 0.91953 0.92516 0.93317 0.93709 0.94212 0.95522 0.97201 0.98011 0.99025 1.00449 1.01743 1.02577 1.02882 1.03569 1.04159 1.05549 1.06179 1.07025 1.08353 1.09453 1.10461 1.10816 1.11854 1.12591 1.13390 1.14498 1.16740 1.17525 1.20088 1.21766 1.22476 1.23262 1.25400 1.26528 1.27911 1.28556 1.29432 1.30771 1.31740 1.33831 1.34165 1.36990 1.37499 1.38303 1.40998 1.42123 1.42877 1.47381 1.48153 1.50550 1.51164 1.51459 1.53403 1.54834 1.55852 1.56274 1.60009 1.61988 1.63501 1.67260 1.69908 1.72399 1.75551 1.80794 1.84557 1.86036 1.91011 1.91526 1.94513 1.95117 1.99369 2.01846 2.04389 2.07047 2.10912 2.14112 2.15991 2.24045 2.24912 2.29203 2.64546 2.66978 2.69962 2.71116 2.72219 2.72898 2.75374 2.79465 2.84163 2.86227 2.88276 2.93028 2.96823 2.98497 3.07592 3.10826 3.12452 3.15878 3.17359 3.17735 3.19525 3.22977 3.24779 3.28813 3.29539 3.31571 3.32201 3.34066 3.35894 3.36603 3.37572 3.40058 3.40453 3.40904 3.42615 3.43669 3.44658 3.45013 3.46651 3.47253 3.48438 3.50101 3.50379 3.51252 3.52353 3.54570 3.54830 3.58500 3.62671 3.78033 3.80486 3.82458 3.83389 3.85527 3.92026 3.93689 4.00614 4.00682 4.03435 4.04092 4.08377 4.11571 4.13893 4.14981 4.16819 4.17576 4.21971 4.24019 4.26894 4.30481 4.30959 4.32764 4.33217 4.34492 4.35446 4.38217 4.41668 4.62005 4.63042 4.63428 4.64822 4.67581 4.69975 4.72683 4.80010 4.82063 4.84177 4.84505 4.85885 4.86866 4.88787 5.02563 5.05422 5.07379 5.08386 5.08844 5.09874 5.12440 5.15513 5.17801 5.18039 5.18734 5.21398 5.21964 5.23117 5.23788 5.26039 5.27202 5.28233 5.28517 5.29553 5.31142 5.32707 5.33674 5.34262 5.36301 5.37484 5.39326 5.41234 5.43311 5.46081 5.47081 5.47419 5.48099 5.50116 5.51080 5.51801 5.55542 5.56558 5.57617 5.59416 5.59932 5.60382 5.61346 5.62795 5.63981 5.65518 5.70210 5.73153 5.73965 5.75767 5.76560 5.77946 5.78342 5.80460 5.85279 5.89059 6.88094 6.95216 6.96186 6.97637 6.99053 6.99981 7.01023 7.02400 7.03788 7.04659 7.06554 7.07787 7.08809 7.14006 14.34028 14.34346 14.34607 14.35956 14.38115 14.38734 14.39147 14.39891 14.40501 14.40828 14.41785 14.42679 14.43599 14.44087 14.44778 14.46088 14.46556 14.46775 14.48039 14.48243 14.49571 14.64364 14.65818 14.66358 14.67110 14.67845 14.68777 14.71776 15.01344 15.04770 15.06289 15.06764 15.09277 15.09522 15.10976 49.98389 49.99123 50.02470 50.03680 50.04771 50.05968 50.06705 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 -0.649582 0.232476 0.402010 0.261318 -0.631587 0.374234 -0.779940 0.524967 0.259396 0.260778 -0.715832 0.466499 -0.667095 0.301885 0.372916 -0.608968 0.328085 0.292467 -0.633643 0.289186 0.320429 -0.00000 2.5583 -1.1722 -0.3900 2.8409 -52.3682 -40.0581 -41.9990 -9.5429 -2.8483 -7.4796 -7.5597 4.7503 2.8094 -9.5429 -2.8483 -7.4796 25.4744 -14.8635 24.4840 1.0133 11.3477 -25.7959 16.8325 -2.5957 -12.2587 0.0762 -889.1386 -421.9034 -347.4963 -30.3938 -31.4689 -75.3616 -33.5491 -7.7116 -53.9230 -192.3056 -185.1604 -141.3346 -17.1812 -1.0898 -20.1167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3457076 RMSD=7.876e-09 Dipole=-0.9355019,0.3493801,-0.5020278 Quadrupole=7.916453,1.1407458,-9.0571988,1.8899787,-3.7572229,-4.3895148 PG=C01 [X(H14O7)] 0 -1.2589010095 0.7416289193 -2.5003378601 0 -1.2234140056 1.586570257 -2.9568181961 0 -1.6027148172 0.9204546185 -1.6030765495 0 3.2256460894 0.5354245734 -0.2624951172 0 -1.0233737877 -1.7748880043 0.3666366759 0 -1.5310823723 -0.9364160215 0.3320075831 0 -1.9274132192 0.8438503413 0.1946919298 0 -1.1371769717 1.225685692 0.6884515612 0 -1.6644886143 -2.4919226398 0.3718154641 0 -2.7148904738 1.2398799581 0.5804265011 0 2.3246308018 0.3900248289 0.039126532 0 1.8485689604 -0.0906652513 -0.6882951699 0 0.8065972234 -0.9572852098 -1.6953134486 0 0.2400282029 -1.4797393931 -1.1032741519 0 0.180105212 -0.367736614 -2.1584578439 0 1.0024404822 -0.9259428875 2.2701233967 0 0.3537360754 -1.430712453 1.7534676179 0 1.717317998 -0.7379806102 1.6408358347 0 0.2187949026 1.6154234174 1.4766603752 0 0.9832904523 1.5732425696 0.8750055038 0 0.3876277386 0.8380202767 2.0501576244