Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF56 water 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 scrf=(smd,Solvent=Water) 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:-.9519,2.0869,-1.597;-.1218,1.5831,-1.7253;-.8045,2.5665,-.7753;1.8198,.4027,-2.4944;1.5715,.688,1.2336;1.5679,.7976,.2716;-.1213,-1.7274,-.9378;-.4105,-2.4237,-1.5356;1.578,-.2848,1.3524;-.9316,-1.1944,-.7147;1.28,.4965,-1.7036;.8515,-.374,-1.5623;1.2625,-2.06,1.4144;2.0916,-2.4948,1.1929;.7503,-2.0659,.5804;-2.1269,-.1027,-.3023;-1.8216,.1535,.5956;-1.8482,.6594,-.8488;-1.0425,.7041,2.0927;-.1166,.7932,1.7754;-1.0266,-.097,2.6261; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071473/Gau-11963.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071473/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF56 water 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 2 4 5 5 5 7 7 7 7 9 10 11 13 13 16 16 17 19 19 2 3 18 11 11 6 9 20 8 10 12 15 13 16 12 14 15 17 18 19 20 21 0.9795 0.9627 1.8442 1.7737 0.9621 0.9682 0.9801 1.776 0.9623 0.9953 1.7799 1.783 1.8041 1.6705 0.9805 0.9621 0.9787 0.9824 0.9783 1.7752 0.9828 0.9626 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 2 2 3 6 6 9 8 8 8 10 10 12 2 2 4 7 9 9 14 10 10 17 17 17 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 18 18 9 20 20 10 12 15 12 15 15 4 12 12 11 14 15 15 17 18 18 20 21 21 103.7866 93.834 96.5308 103.4566 107.0293 91.6085 106.3828 119.7703 122.586 96.6855 107.9904 100.1336 119.5425 101.5525 106.0839 164.6877 106.6208 93.9053 104.5999 100.0029 99.6382 102.637 99.7513 102.5021 103.8101 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 5 7 7 16 1 5 1 5 7 7 16 1 5 2 9 10 15 17 18 20 2 9 10 15 17 18 20 11 13 16 13 19 16 19 11 13 16 13 19 16 19 10 4 2 5 2 5 1 10 4 2 5 2 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.97 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 175.5212 172.5472 168.5908 171.5084 165.515 184.0385 185.5667 191.0231 185.0782 180.2014 182.6361 179.0646 172.3092 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 3 3 18 18 2 2 3 3 6 6 20 20 6 6 9 9 8 8 10 10 12 12 8 8 12 12 15 15 8 10 15 2 4 10 10 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 16 16 16 16 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 19 19 19 19 4 12 4 12 10 17 10 17 14 15 14 15 17 21 17 21 9 14 9 14 9 14 17 18 17 18 17 18 11 11 11 7 7 20 21 20 21 -132.6287 111.5548 131.1409 15.3245 -11.205 89.3855 -115.0663 -14.4758 75.3786 -30.3365 -177.9952 76.2897 25.2755 129.4748 -78.3888 25.8105 166.3068 59.98 -67.9283 -174.2551 31.1043 -75.2226 149.9425 -106.0799 -86.9867 16.9909 14.1221 118.0996 153.6498 40.433 -69.2521 -53.201 -178.8419 43.975 -62.1463 -56.921 -163.0423 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 364 245 395.9058364132 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= 2.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00224 0.00241 0.00313 0.00445 0.00552 0.00683 0.00841 0.01028 0.01230 0.01481 0.01796 0.01924 0.02620 0.02691 0.03486 0.04014 0.04264 0.04533 0.04779 0.04897 0.05289 0.05492 0.05924 0.06040 0.06110 0.06211 0.06429 0.06605 0.06650 0.07066 0.07281 0.08042 0.08210 0.08602 0.08986 0.09699 0.10336 0.10873 0.11549 0.12984 0.17470 0.36906 0.45798 0.48621 0.48932 0.49583 0.49943 0.50741 0.51792 0.52247 0.54833 0.54976 0.55024 0.55081 0.55564 0.81989 -1.09946016e-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 A37 A38 A39 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 1.85360 1.82362 3.49895 3.42424 1.82406 1.84744 1.85260 3.35851 1.82342 1.87223 3.41985 3.39667 3.47987 3.29013 1.85699 1.82368 1.85508 1.85663 1.85175 3.41378 1.86360 1.82378 1.83403 1.63004 1.89878 1.80322 1.81561 1.70288 1.85919 2.10900 2.12483 1.67169 1.95496 1.69420 2.10493 1.74921 1.85369 2.82489 1.93386 1.62726 1.83492 1.77528 1.72814 1.81480 1.75673 1.93340 1.83236 2.92625 3.01657 2.98589 2.95479 3.03664 2.98393 3.09077 3.16914 3.32652 3.25639 3.11498 3.17751 3.23584 3.08737 -1.75286 2.53313 2.63964 0.64244 -0.54832 1.24364 -2.39780 -0.60584 1.32839 -0.52352 -3.12827 1.30301 0.55964 2.55434 -1.28011 0.71459 2.89005 0.95735 -1.14010 -3.07281 0.56531 -1.36740 2.76214 -1.68155 -1.36835 0.47113 0.32983 2.16932 2.58724 0.61215 -1.36161 -1.09459 2.98532 0.55850 -1.36539 -1.20829 -3.13218 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00004 0.00030 -0.00027 0.00001 -0.00014 -0.00015 0.00047 -0.00002 -0.00007 -0.00028 0.00048 0.00102 0.00038 0.00005 -0.00007 -0.00014 -0.00007 -0.00006 0.00024 -0.00008 -0.00002 0.00020 0.00019 0.00021 0.00008 0.00002 -0.00018 -0.00003 0.00004 -0.00002 0.00007 0.00019 -0.00022 -0.00016 -0.00005 -0.00011 -0.00002 -0.00010 0.00068 0.00036 -0.00018 -0.00012 0.00009 -0.00005 -0.00004 0.00011 -0.00005 -0.00088 -0.00003 -0.00056 -0.00002 -0.00013 -0.00001 -0.00016 0.00011 -0.00043 -0.00044 -0.00008 0.00003 0.00016 0.00004 0.00033 -0.00027 0.00002 0.00011 -0.00012 -0.00019 -0.00041 0.00069 0.00011 0.00066 0.00008 -0.00056 -0.00056 -0.00062 -0.00062 0.00046 0.00042 0.00056 0.00052 0.00053 0.00049 -0.00012 -0.00006 -0.00008 -0.00003 -0.00026 -0.00021 0.00020 0.00017 0.00001 -0.00037 -0.00011 0.00018 0.00008 0.00033 0.00023 0.00004 0.00002 -0.00006 -0.00015 -0.00000 0.00008 0.00003 -0.00000 0.00002 0.00002 -0.00004 0.00030 0.00010 0.00004 -0.00000 0.00004 0.00002 0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00014 0.00012 -0.00003 -0.00008 0.00005 0.00002 -0.00008 0.00007 0.00001 -0.00005 0.00013 -0.00007 -0.00008 -0.00000 0.00007 -0.00002 -0.00009 0.00017 -0.00018 -0.00002 -0.00001 -0.00005 0.00007 -0.00010 -0.00006 -0.00006 -0.00002 0.00011 -0.00009 0.00028 -0.00013 -0.00005 0.00017 0.00020 0.00024 0.00011 -0.00003 0.00013 -0.00004 0.00020 0.00013 0.00021 0.00014 -0.00011 -0.00017 0.00002 -0.00004 -0.00027 -0.00012 -0.00025 -0.00010 -0.00027 -0.00037 -0.00019 -0.00029 -0.00008 -0.00001 -0.00000 0.00007 -0.00008 -0.00001 0.00013 0.00007 0.00021 0.00015 0.00012 0.00006 -0.00013 -0.00002 -0.00013 -0.00000 0.00006 0.00007 0.00012 0.00005 0.00010 0.00000 -0.00002 0.00024 -0.00042 0.00001 -0.00006 -0.00011 0.00047 0.00000 -0.00006 -0.00032 0.00078 0.00112 0.00041 0.00004 -0.00003 -0.00012 -0.00004 -0.00004 0.00020 -0.00006 -0.00001 0.00006 0.00031 0.00019 -0.00000 0.00007 -0.00016 -0.00011 0.00011 -0.00001 0.00002 0.00032 -0.00029 -0.00024 -0.00005 -0.00004 -0.00004 -0.00019 0.00085 0.00019 -0.00021 -0.00012 0.00004 0.00002 -0.00014 0.00005 -0.00011 -0.00091 0.00008 -0.00064 0.00026 -0.00027 -0.00006 0.00001 0.00031 -0.00019 -0.00033 -0.00011 0.00016 0.00012 0.00024 0.00045 -0.00005 0.00016 -0.00000 -0.00029 -0.00017 -0.00045 0.00042 -0.00001 0.00041 -0.00002 -0.00083 -0.00093 -0.00081 -0.00091 0.00038 0.00041 0.00056 0.00059 0.00045 0.00048 0.00002 0.00001 0.00012 0.00012 -0.00014 -0.00014 0.00008 0.00016 -0.00013 -0.00037 -0.00006 0.00025 0.00021 0.00037 0.00033 1.85360 1.82360 3.49919 3.42382 1.82406 1.84738 1.85249 3.35898 1.82342 1.87218 3.41953 3.39745 3.48100 3.29055 1.85704 1.82364 1.85497 1.85659 1.85172 3.41398 1.86354 1.82377 1.83409 1.63035 1.89897 1.80322 1.81568 1.70272 1.85908 2.10911 2.12482 1.67171 1.95528 1.69391 2.10469 1.74916 1.85365 2.82485 1.93367 1.62811 1.83511 1.77507 1.72802 1.81484 1.75675 1.93326 1.83242 2.92614 3.01566 2.98597 2.95415 3.03691 2.98366 3.09071 3.16915 3.32683 3.25620 3.11464 3.17740 3.23600 3.08749 -1.75262 2.53358 2.63959 0.64260 -0.54832 1.24335 -2.39797 -0.60630 1.32880 -0.52353 -3.12786 1.30299 0.55881 2.55341 -1.28092 0.71368 2.89043 0.95775 -1.13954 -3.07222 0.56576 -1.36692 2.76216 -1.68154 -1.36823 0.47125 0.32969 2.16917 2.58732 0.61230 -1.36173 -1.09497 2.98526 0.55875 -1.36519 -1.20791 -3.13185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001341 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.526083e-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 2 4 5 5 5 7 7 7 7 9 10 11 13 13 16 16 17 19 19 2 3 18 11 11 6 9 20 8 10 12 15 13 16 12 14 15 17 18 19 20 21 0.9809 0.965 1.8516 1.812 0.9653 0.9776 0.9804 1.7772 0.9649 0.9907 1.8097 1.7974 1.8415 1.7411 0.9827 0.965 0.9817 0.9825 0.9799 1.8065 0.9862 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 8 10 10 12 2 2 4 7 9 9 14 10 10 17 17 17 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 18 18 9 20 20 10 12 15 12 15 15 4 12 12 11 14 15 15 17 18 18 20 21 21 105.082 93.3942 108.7922 103.3171 104.0266 97.5678 106.5238 120.8369 121.7435 95.7807 112.011 97.0704 120.6036 100.2224 106.2087 161.8542 110.8022 93.2353 105.1333 101.7159 99.0153 103.9803 100.6529 110.7755 104.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 7 7 16 1 5 1 5 7 7 16 1 2 9 10 15 17 18 20 2 9 10 15 17 18 11 13 16 13 19 16 19 11 13 16 13 19 16 10 4 2 5 2 5 1 10 4 2 5 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.6616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8367 171.0789 169.2971 173.9869 170.9666 177.0881 181.5783 190.5954 186.5776 178.475 182.0578 185.4 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 3 3 18 18 2 2 3 3 6 6 20 20 6 6 9 9 8 8 10 10 12 12 8 8 12 12 15 15 8 10 15 2 4 10 10 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 16 16 16 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 19 19 19 4 12 4 12 10 17 10 17 14 15 14 15 17 21 17 21 9 14 9 14 9 14 17 18 17 18 17 18 11 11 11 7 7 20 21 20 -100.4312 145.1376 151.2401 36.8089 -31.4164 71.2553 -137.3839 -34.7122 76.1109 -29.9955 -179.2366 74.657 32.065 146.3532 -73.3452 40.9431 165.5877 54.8519 -65.3231 -176.0589 32.3898 -78.346 158.2592 -96.346 -78.4009 26.9939 18.8978 124.2926 148.2379 35.0735 -78.0144 -62.7157 171.0462 31.9996 -78.2313 -69.2297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191727797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-.9519,2.0869,-1.597;-.1218,1.5831,-1.7253;-.8045,2.5665,-.7753;1.8198,.4027,-2.4944;1.5715,.688,1.2336;1.5679,.7976,.2716;-.1213,-1.7274,-.9378;-.4105,-2.4237,-1.5356;1.578,-.2848,1.3524;-.9316,-1.1944,-.7147;1.28,.4965,-1.7036;.8515,-.374,-1.5623;1.2625,-2.06,1.4144;2.0916,-2.4948,1.1929;.7503,-2.0659,.5804;-2.1269,-.1027,-.3023;-1.8216,.1535,.5956;-1.8482,.6594,-.8487;-1.0425,.7041,2.0927;-.1166,.7932,1.7754;-1.0266,-.097,2.6261; 0.000000 0.979489 0.000000 0.962716 1.528284 0.000000 3.365191 2.398901 3.811071 0.000000 4.041900 3.524764 3.634547 3.747197 0.000000 3.391680 2.731289 3.139002 2.805421 0.968241 0.000000 3.959020 3.402890 4.350965 3.275404 3.662620 3.269777 0.000000 4.543483 4.021697 5.063190 3.725894 4.613047 4.190114 0.962270 0.000000 4.552409 3.981304 4.281761 3.915234 0.980118 1.529640 3.195802 4.107237 0.000000 3.397956 3.064580 3.763553 3.645342 3.688535 3.344917 0.995257 1.567402 3.376131 0.000000 2.742666 1.773749 3.080830 0.962110 2.957833 2.018627 2.737859 3.378453 3.168295 2.954386 0.000000 3.051177 2.191815 3.465267 1.552301 3.076266 2.291056 1.779931 2.407277 3.005155 2.138028 0.980462 0.000000 5.582949 5.004650 5.520154 4.653448 2.771295 3.092775 2.749182 3.410810 1.804081 3.177488 4.032122 3.445632 0.000000 6.167558 5.481283 6.154518 4.697407 3.225313 3.458739 3.166278 3.702729 2.274464 3.803925 4.242191 3.691441 0.962063 0.000000 4.988461 4.403656 5.070960 4.085623 2.947054 2.993872 1.783007 2.439907 2.110226 2.294737 3.473195 2.732038 0.978693 1.535605 0.000000 2.801994 2.981117 3.016137 4.542796 4.081975 3.845941 2.658192 3.139151 4.061681 1.670487 3.732202 3.245303 4.273878 5.074791 3.593297 0.000000 3.049865 3.212378 2.955717 4.782228 3.493659 3.465268 2.963122 3.629805 3.510234 2.079850 3.875995 3.475634 3.883494 4.762697 3.397162 0.982413 0.000000 1.844161 2.145203 2.175227 4.028448 4.003937 3.597771 2.947423 3.470570 4.180350 2.072400 3.246977 2.977514 4.711012 5.444226 4.027698 0.978308 1.530604 0.000000 3.941302 4.024587 3.427910 5.415247 2.751585 3.184189 3.993029 4.831884 2.897057 3.390846 4.455148 4.255368 3.662417 4.567839 3.629592 2.750042 1.775174 3.050077 0.000000 3.707413 3.588798 3.181893 4.704660 1.776023 2.258089 3.703341 4.625787 2.052465 3.288697 3.760574 3.666044 3.189485 4.003267 3.217729 3.026714 2.169816 3.146864 0.982792 0.000000 4.754921 4.751416 4.325863 5.879713 3.050452 3.615942 4.022270 4.807579 2.905401 3.517671 4.941485 4.598512 3.249828 4.186476 3.349425 3.128284 2.194896 3.649870 0.962567 1.531028 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:-2.7734,.017,-.4775;-2.1531,-.722,-.6468;-2.4998,.6944,-1.1044;-.9927,-2.8018,-.9334;1.0306,.2226,-1.8283;.3611,-.4614,-1.6816;.4409,-1.1602,1.5117;.3793,-1.6542,2.3351;1.7257,.0057,-1.1722;-.13,-.3529,1.6253;-.8075,-1.8644,-.821;-.3625,-1.7777,.0483;2.7481,-.3138,.2794;3.2661,-1.1005,.0834;1.9989,-.6397,.8182;-1.1143,.9951,1.5577;-.5791,1.5677,.9655;-1.811,.6593,.9585;.3584,2.4025,-.2897;.5282,1.6501,-.8987;1.2065,2.5438,.1431; 1.3273283 1.0190100 0.9213636 -19.12885 -19.12735 -19.12343 -19.12232 -19.12169 -19.11737 -19.11313 -1.03058 -1.01918 -1.01616 -1.01374 -1.00887 -0.99803 -0.99264 -0.54950 -0.53743 -0.52918 -0.52880 -0.52761 -0.52227 -0.51925 -0.43497 -0.42304 -0.41541 -0.40184 -0.39892 -0.39139 -0.37651 -0.33097 -0.32676 -0.32306 -0.32198 -0.32051 -0.31786 -0.31431 0.00690 0.04644 0.04972 0.06255 0.07965 0.09643 0.10509 0.11371 0.11595 0.14022 0.14400 0.15146 0.15566 0.16550 0.16973 0.17154 0.17564 0.18521 0.20106 0.20716 0.21780 0.22526 0.22736 0.23396 0.24180 0.25179 0.26059 0.26611 0.26937 0.27496 0.27820 0.28373 0.29061 0.29356 0.31597 0.35372 0.37190 0.43074 0.43184 0.45334 0.46655 0.47500 0.51632 0.52124 0.53320 0.54178 0.55117 0.55880 0.57244 0.59643 0.60563 0.62052 0.62902 0.65636 0.66017 0.66689 0.90820 0.93511 0.93975 0.95764 0.97617 0.99409 0.99603 1.01600 1.02472 1.03693 1.03996 1.05271 1.05920 1.07306 1.07662 1.08232 1.09458 1.10281 1.11765 1.12094 1.13607 1.20016 1.22476 1.24903 1.26390 1.29038 1.29729 1.31311 1.32794 1.33616 1.34878 1.36983 1.38065 1.40270 1.42052 1.44766 1.46055 1.46985 1.47755 1.51714 1.51846 1.53378 1.58007 1.58997 1.60364 1.60888 1.65354 1.67527 1.68346 1.70990 1.73285 1.74257 1.77063 1.79055 1.81826 1.86120 2.02925 2.03528 2.04256 2.04623 2.06581 2.17993 2.27773 2.30969 2.32780 2.33432 2.35542 2.35831 2.44272 2.47721 2.55245 2.58035 2.60770 2.62259 2.63924 2.68885 2.70654 2.71634 2.72266 2.74609 2.76622 2.79650 2.82395 2.85615 3.06434 3.07270 3.09095 3.09563 3.11084 3.12442 3.12716 3.13405 3.13789 3.15032 3.16303 3.17627 3.18723 3.22148 3.29311 3.31823 3.33517 3.33773 3.34927 3.36626 3.38056 3.66534 3.69471 3.70712 3.71759 3.73122 3.75380 3.78552 3.90227 3.90883 3.91284 3.92915 3.93919 3.95466 3.96536 4.99541 5.00826 5.01510 5.02631 5.04542 5.05671 5.06122 5.36626 5.38187 5.40253 5.41137 5.46256 5.48268 5.49431 5.64984 5.65607 5.66536 5.68757 5.69173 5.72946 5.74883 49.87955 49.89411 49.90521 49.91791 49.93257 49.94196 49.98394 1-A. 2.6172 -6.9782 1.5953 7.6217 -56.4321 -39.4808 -52.8111 -0.9059 7.2255 -3.2254 -6.8575 10.0939 -3.2364 -0.9059 7.2255 -3.2254 49.4224 -58.5892 22.2779 8.3264 -14.8125 -7.3931 -4.9486 -23.1855 5.7609 6.9207 -933.2181 -484.2750 -446.0671 -72.1255 -16.3953 47.4598 28.8008 54.1125 -44.7228 -169.1518 -221.4375 -143.4594 -12.2504 28.1905 1.5328 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:-1.1504,1.9505,-1.934;-.2453,1.5871,-1.83;-1.1339,2.8002,-1.4768;1.9737,.5849,-2.0905;1.642,.5047,1.3403;1.59,.6652,.3774;-.1344,-1.7232,-.9639;-.4232,-2.3659,-1.6232;1.6612,-.4733,1.4055;-.9385,-1.2066,-.7028;1.241,.6177,-1.463;.8581,-.287,-1.4409;1.3901,-2.2901,1.2757;2.1977,-2.738,.9956;.8476,-2.2071,.4617;-2.1384,-.0474,-.2052;-1.7851,.2449,.6637;-1.9061,.6848,-.8136;-.9727,.8409,2.1631;-.0251,.7444,1.9077;-1.0994,.22,2.891; 0.000000 0.980883 0.000000 0.965017 1.544664 0.000000 3.413095 2.448679 3.865397 0.000000 4.539733 3.845035 4.572879 3.447753 0.000000 3.808430 3.015039 3.926271 2.498822 0.977622 0.000000 3.933139 3.423535 4.660811 3.322733 3.664496 3.236856 0.000000 4.388214 3.962364 5.216747 3.830187 4.613827 4.152436 0.964910 0.000000 4.993200 4.283466 5.180332 3.665965 0.980353 1.535696 3.224942 4.135104 0.000000 3.395305 3.091250 4.085529 3.689946 3.709691 3.326223 0.990742 1.567293 3.426488 0.000000 2.777951 1.812028 3.225472 0.965250 2.834083 1.873751 2.760532 3.420042 3.097547 2.942087 0.000000 3.046903 2.209326 3.674253 1.557853 2.996088 2.179146 1.809708 2.448732 2.963358 2.148904 0.982679 0.000000 5.893931 5.229902 6.313253 4.465111 2.806846 3.095296 2.767829 3.420068 1.841470 3.241957 3.997179 3.416849 0.000000 6.463333 5.714789 6.919828 4.540509 3.307957 3.511930 3.210640 3.723678 2.363173 3.881418 4.268576 3.706560 0.965047 0.000000 5.197816 4.565338 5.723395 3.946778 2.959216 2.967951 1.797440 2.446796 2.135117 2.355248 3.440724 2.703075 0.981668 1.545844 0.000000 2.820691 2.982486 3.276323 4.567621 4.121275 3.840324 2.720312 3.213711 4.148807 1.741064 3.666665 3.250072 4.435393 5.242445 3.745078 0.000000 3.171749 3.223521 3.396329 4.672253 3.502940 3.413228 3.041003 3.728407 3.597673 2.165935 3.717410 3.420344 4.108844 4.987081 3.603446 0.982486 0.000000 1.851564 2.146037 2.347494 4.085733 4.154654 3.693462 2.993375 3.487287 4.357911 2.127486 3.214099 2.996432 4.907134 5.641853 4.192005 0.979907 1.546179 0.000000 4.248424 4.126830 4.136848 5.180734 2.761669 3.128444 4.129865 4.992138 3.039523 3.522382 4.254264 4.196760 4.021620 4.921699 3.936888 2.785116 1.806496 3.123550 0.000000 4.180845 3.837793 4.112209 4.472801 1.777245 2.226338 3.787742 4.722194 2.139771 3.384581 3.602811 3.613401 3.407373 4.230805 3.400595 3.091476 2.212381 3.308661 0.986174 0.000000 5.126209 4.988626 5.073073 5.864548 3.162495 3.708071 4.423576 5.246165 3.210735 3.870014 4.959142 4.780631 3.886872 4.818053 3.947652 3.276830 2.330597 3.819836 0.965103 1.547967 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:-2.9719,-.3198,-.3764;-2.2069,-.7926,-.7682;-3.224,.3389,-1.035;-.5615,-2.4069,-1.5945;1.301,.4933,-1.6767;.6159,-.2035,-1.6487;.4028,-1.304,1.3878;.2654,-1.9242,2.1141;1.9542,.1947,-1.0095;-.1918,-.5307,1.5613;-.6064,-1.5408,-1.1707;-.2366,-1.6578,-.2678;2.8598,-.4171,.4726;3.4028,-1.1834,.2504;2.0491,-.7881,.8836;-1.2569,.8463,1.5354;-.7469,1.4827,.9875;-1.9396,.5009,.9232;.1839,2.5166,-.1649;.5979,1.8267,-.7353;.923,2.9474,.2819; 1.3432181 0.9445421 0.8546471 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= 2.98D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.02968342e+00 -2.74544865e+00 6.27658664e-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 -0.002290312 0.000337628 -0.001839489 0.002499486 -0.001498456 -0.000450295 -0.000339822 0.002604470 0.002288311 0.001992428 0.000195508 -0.002059561 0.000323003 0.001773239 0.002063782 0.000204943 0.000629166 -0.004365982 0.000974565 0.000656242 0.001169453 -0.000589061 -0.002191484 -0.001581155 0.000247404 -0.001820131 0.000504195 -0.000039813 -0.000513202 -0.000380963 -0.000029239 0.002284456 0.002215388 -0.000723223 -0.002580771 0.000472917 -0.000236557 0.000663892 0.003205570 0.002895118 -0.001870618 -0.000096670 -0.001794746 0.000232183 -0.002996587 -0.002536941 -0.000697304 -0.000179599 0.000030375 0.000266998 0.001320488 0.000012609 0.001279952 -0.001234071 -0.001946423 0.001958693 -0.000271054 0.001923870 0.000587422 -0.000425744 -0.000577664 -0.002297883 0.002641067 0.004365982 0.001633801 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360781665165 -535.360782125920 -0.000000460755 -535.360782124922 0.000000000999 -535.360782131766 -0.000000006844 -535.360782131854 -0.000000000088 -535.360782131871 -0.000000000017 -535.360782132 6 5.335128600318e+02 -2.044790296837e+03 5.864198187751e+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) PT5988.900S Mon Apr 24 18:23:46 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 -0.691196 0.400882 0.301607 0.355100 -0.721754 0.346780 -0.773702 0.346905 0.384107 0.434703 -0.748288 0.392674 -0.728911 0.319766 0.404933 -0.800889 0.415121 0.377610 -0.711375 0.391552 0.304374 -0.00000 -19.13244 -19.13013 -19.12347 -19.12334 -19.12122 -19.11436 -19.11272 -1.02970 -1.01717 -1.01362 -1.01233 -1.00825 -0.99462 -0.99221 -0.55049 -0.53676 -0.53104 -0.52889 -0.52817 -0.51990 -0.51880 -0.43297 -0.42191 -0.41415 -0.40015 -0.39338 -0.39175 -0.37455 -0.33275 -0.32805 -0.32295 -0.32173 -0.32033 -0.31632 -0.31427 0.00734 0.04540 0.05023 0.06188 0.07627 0.09998 0.10607 0.11201 0.11638 0.13823 0.14148 0.14783 0.15550 0.15692 0.16552 0.16931 0.17606 0.18570 0.19772 0.20340 0.21098 0.21968 0.22364 0.23005 0.24584 0.25044 0.25989 0.26522 0.26755 0.26914 0.27735 0.28038 0.28312 0.29035 0.30408 0.36193 0.37626 0.39665 0.41743 0.45577 0.46031 0.47154 0.49835 0.50880 0.52884 0.54402 0.55276 0.56325 0.56798 0.58161 0.59980 0.61352 0.63526 0.64024 0.65126 0.65966 0.91668 0.93346 0.96250 0.97010 0.98835 0.99832 1.00670 1.02015 1.02901 1.03585 1.04546 1.04837 1.05845 1.07029 1.07353 1.08438 1.09616 1.10372 1.11259 1.12318 1.13462 1.21744 1.23106 1.24210 1.26000 1.27442 1.28198 1.30222 1.30961 1.33186 1.33894 1.35113 1.37997 1.38968 1.39581 1.42844 1.43534 1.45298 1.45857 1.49000 1.51304 1.54121 1.57736 1.59102 1.60621 1.62014 1.64570 1.65953 1.66939 1.71730 1.73585 1.73846 1.75280 1.79494 1.81520 1.85989 2.01996 2.02893 2.03117 2.03851 2.05906 2.23755 2.25031 2.28810 2.30023 2.31387 2.33349 2.35251 2.42596 2.43601 2.54794 2.57124 2.58166 2.58461 2.60230 2.67415 2.68889 2.71337 2.71733 2.73842 2.76706 2.77837 2.80381 2.82796 3.06492 3.07142 3.07772 3.09275 3.10257 3.11252 3.12012 3.12854 3.13651 3.14620 3.16127 3.16863 3.18058 3.20377 3.28922 3.30953 3.31488 3.32317 3.33628 3.36120 3.36278 3.68176 3.69216 3.70377 3.70982 3.72475 3.75364 3.76356 3.90173 3.90230 3.90983 3.91569 3.92944 3.94161 3.94605 4.99885 5.00822 5.01564 5.02910 5.03970 5.05795 5.06214 5.34539 5.36631 5.39507 5.40669 5.44690 5.47234 5.48973 5.63704 5.64533 5.65785 5.68277 5.68580 5.72385 5.73245 49.86958 49.87569 49.89945 49.90147 49.92712 49.93756 49.96702 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 -0.706122 0.388774 0.311870 0.339154 -0.733844 0.361599 -0.753904 0.347029 0.374065 0.414454 -0.706810 0.383487 -0.729406 0.321628 0.403720 -0.788792 0.407411 0.385570 -0.734515 0.402208 0.312422 -0.00000 7.33545190e-01 -2.61061483e+00 -5.45834495e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8645 -6.6355 -0.1387 6.8939 -53.8319 -37.0950 -51.4739 -4.5500 9.6859 0.5354 -6.3650 10.3719 -4.0070 -4.5500 9.6859 0.5354 26.6094 -41.2322 8.5090 22.9972 -4.6953 -20.4417 -10.8984 -29.9226 7.1440 8.0653 -944.2455 -461.8250 -433.2673 -132.1438 32.9301 40.0907 41.8316 56.2832 -19.1029 -202.2709 -238.3453 -121.6130 -15.6479 23.8511 1.9958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3607821 5.185E-9 1.31E-5 -4.4597296,5.1958688,-0.7361392,-2.3382339,-8.7061063,1.9614686 C01 [X(H14O7)] 1.6662632 -1.3290796 -1.6773468 -0.000010959 -0.000021115 -0.000000728 0.000020211 -0.000008224 -0.000013409 -0.000000675 -0.000004017 -0.000012336 -0.000003222 -0.000001375 -0.000008636 0.000002921 0.000000144 -0.000022081 0.000001475 -0.000001469 0.000013287 0.000004968 0.000014229 0.000005312 -0.000012167 -0.000009587 0.000010655 0.000007251 0.000038643 0.000017487 0.000009807 -0.000011529 -0.000015002 -0.000003233 0.000012660 0.000009996 -0.000005263 -0.000021948 0.000003359 -0.000015498 0.000010471 -0.000020827 0.000005982 0.000014653 0.000012625 0.000024311 -0.000027944 0.000034729 -0.000003937 0.000013706 0.000001369 -0.000003942 -0.000007568 -0.000004113 -0.000011206 -0.000011611 -0.000003588 0.000012797 0.000008686 -0.000004293 -0.000010865 0.000005967 0.000003503 -0.000008754 0.000007228 -0.000007309 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:-1.1504,1.9505,-1.934;-.2453,1.5871,-1.83;-1.1339,2.8002,-1.4768;1.9737,.5849,-2.0905;1.642,.5047,1.3403;1.59,.6652,.3774;-.1344,-1.7232,-.9639;-.4232,-2.3659,-1.6232;1.6612,-.4733,1.4055;-.9385,-1.2066,-.7028;1.241,.6177,-1.463;.8581,-.287,-1.4409;1.3901,-2.2901,1.2757;2.1977,-2.738,.9956;.8476,-2.2071,.4617;-2.1384,-.0474,-.2052;-1.7851,.2449,.6637;-1.9061,.6848,-.8136;-.9727,.8409,2.1631;-.0251,.7444,1.9077;-1.0994,.22,2.891; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF56 water 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:-1.1504,1.9505,-1.934;-.2453,1.5871,-1.83;-1.1339,2.8002,-1.4768;1.9737,.5849,-2.0905;1.642,.5047,1.3403;1.59,.6652,.3774;-.1344,-1.7232,-.9639;-.4232,-2.3659,-1.6232;1.6612,-.4733,1.4055;-.9385,-1.2066,-.7028;1.241,.6177,-1.463;.8581,-.287,-1.4409;1.3901,-2.2901,1.2757;2.1977,-2.738,.9956;.8476,-2.2071,.4617;-2.1384,-.0474,-.2052;-1.7851,.2449,.6637;-1.9061,.6848,-.8136;-.9727,.8409,2.1631;-.0251,.7444,1.9077;-1.0994,.22,2.891; Optimization 7H2O-solo/ CONF56 water 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/water/CONF56/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 2 4 5 5 5 7 7 7 7 9 10 11 13 13 16 16 17 19 19 2 3 18 11 11 6 9 20 8 10 12 15 13 16 12 14 15 17 18 19 20 21 0.9809 0.965 1.8516 1.812 0.9653 0.9776 0.9804 1.7772 0.9649 0.9907 1.8097 1.7974 1.8415 1.7411 0.9827 0.965 0.9817 0.9825 0.9799 1.8065 0.9862 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 8 10 10 12 2 2 4 7 9 9 14 10 10 17 17 17 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 3 18 18 9 20 20 10 12 15 12 15 15 4 12 12 11 14 15 15 17 18 18 20 21 21 105.082 93.3942 108.7922 103.3171 104.0266 97.5678 106.5238 120.8369 121.7435 95.7807 112.011 97.0704 120.6036 100.2224 106.2087 161.8542 110.8022 93.2353 105.1333 101.7159 99.0153 103.9803 100.6529 110.7755 104.9867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 5 7 7 16 1 5 1 5 7 7 16 1 5 2 9 10 15 17 18 20 2 9 10 15 17 18 20 11 13 16 13 19 16 19 11 13 16 13 19 16 19 10 4 2 5 2 5 1 10 4 2 5 2 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.6616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8367 171.0789 169.2971 173.9869 170.9666 177.0881 181.5783 190.5954 186.5776 178.475 182.0578 185.4 176.8935 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 3 3 18 18 2 2 3 3 6 6 20 20 6 6 9 9 8 8 10 10 12 12 8 8 12 12 15 15 8 10 15 2 4 10 10 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 16 16 16 16 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 19 19 19 19 4 12 4 12 10 17 10 17 14 15 14 15 17 21 17 21 9 14 9 14 9 14 17 18 17 18 17 18 11 11 11 7 7 20 21 20 21 -100.4312 145.1376 151.2401 36.8089 -31.4164 71.2553 -137.3839 -34.7122 76.1109 -29.9955 -179.2366 74.657 32.065 146.3532 -73.3452 40.9431 165.5877 54.8519 -65.3231 -176.0589 32.3898 -78.346 158.2592 -96.346 -78.4009 26.9939 18.8978 124.2926 148.2379 35.0735 -78.0144 -62.7157 171.0462 31.9996 -78.2313 -69.2297 -179.4607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00051 0.00105 0.00123 0.00161 0.00228 0.00247 0.00365 0.00387 0.00451 0.00592 0.00650 0.00723 0.00771 0.00825 0.00912 0.00935 0.01005 0.01062 0.01091 0.01191 0.01223 0.01260 0.01361 0.01498 0.01532 0.01593 0.01757 0.01869 0.01924 0.01954 0.02000 0.02187 0.03385 0.04118 0.04680 0.05264 0.06196 0.06332 0.06496 0.06915 0.08795 0.28692 0.40977 0.43727 0.43860 0.44963 0.45604 0.45834 0.46165 0.46702 0.49275 0.52660 0.52692 0.52701 0.52719 0.52778 Angle between quadratic step and forces= 70.50 degrees. 1 2 3 0.00267487 0.00000470 0.00000000 0.00000362 0.00000092 0.00000092 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 A37 A38 A39 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 1.85360 1.82362 3.49895 3.42424 1.82406 1.84744 1.85260 3.35851 1.82342 1.87223 3.41985 3.39667 3.47987 3.29013 1.85699 1.82368 1.85508 1.85663 1.85175 3.41378 1.86360 1.82378 1.83403 1.63004 1.89878 1.80322 1.81561 1.70288 1.85919 2.10900 2.12483 1.67169 1.95496 1.69420 2.10493 1.74921 1.85369 2.82489 1.93386 1.62726 1.83492 1.77528 1.72814 1.81480 1.75673 1.93340 1.83236 2.92625 3.01657 2.98589 2.95479 3.03664 2.98393 3.09077 3.16914 3.32652 3.25639 3.11498 3.17751 3.23584 3.08737 -1.75286 2.53313 2.63964 0.64244 -0.54832 1.24364 -2.39780 -0.60584 1.32839 -0.52352 -3.12827 1.30301 0.55964 2.55434 -1.28011 0.71459 2.89005 0.95735 -1.14010 -3.07281 0.56531 -1.36740 2.76214 -1.68155 -1.36835 0.47113 0.32983 2.16932 2.58724 0.61215 -1.36161 -1.09459 2.98532 0.55850 -1.36539 -1.20829 -3.13218 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00040 -0.00108 0.00001 -0.00003 -0.00010 0.00050 0.00001 -0.00009 0.00026 0.00196 0.00142 0.00084 0.00003 0.00000 -0.00017 -0.00002 -0.00001 0.00007 -0.00005 -0.00000 -0.00000 0.00063 0.00069 -0.00028 -0.00007 0.00030 -0.00022 0.00040 -0.00015 0.00011 0.00299 -0.00280 -0.00160 0.00006 0.00002 -0.00020 -0.00207 0.00096 -0.00009 -0.00110 -0.00022 0.00010 0.00093 -0.00127 0.00006 0.00007 -0.00203 0.00026 0.00005 0.00054 -0.00010 -0.00017 0.00018 -0.00035 -0.00023 0.00011 0.00030 0.00047 0.00055 0.00056 0.00113 -0.00040 0.00017 0.00021 -0.00103 -0.00006 -0.00130 -0.00311 -0.00292 -0.00318 -0.00299 -0.00213 -0.00304 -0.00195 -0.00286 0.00110 0.00299 0.00401 0.00591 0.00348 0.00537 -0.00046 -0.00055 0.00002 -0.00007 -0.00277 -0.00286 -0.00160 -0.00155 -0.00416 0.00143 0.00319 0.00143 0.00137 0.00184 0.00178 0.00008 0.00000 -0.00040 -0.00108 0.00001 -0.00003 -0.00010 0.00050 0.00001 -0.00009 0.00026 0.00196 0.00142 0.00084 0.00003 0.00000 -0.00017 -0.00002 -0.00001 0.00007 -0.00005 -0.00000 -0.00001 0.00063 0.00069 -0.00028 -0.00007 0.00030 -0.00022 0.00040 -0.00016 0.00011 0.00299 -0.00280 -0.00159 0.00006 0.00002 -0.00020 -0.00207 0.00096 -0.00009 -0.00110 -0.00022 0.00010 0.00093 -0.00127 0.00006 0.00007 -0.00203 0.00026 0.00005 0.00054 -0.00010 -0.00017 0.00018 -0.00035 -0.00023 0.00011 0.00030 0.00047 0.00055 0.00056 0.00113 -0.00040 0.00017 0.00021 -0.00103 -0.00006 -0.00130 -0.00311 -0.00292 -0.00318 -0.00299 -0.00213 -0.00304 -0.00195 -0.00286 0.00110 0.00299 0.00401 0.00591 0.00348 0.00537 -0.00046 -0.00055 0.00002 -0.00007 -0.00277 -0.00286 -0.00159 -0.00155 -0.00416 0.00143 0.00319 0.00143 0.00137 0.00184 0.00178 1.85369 1.82362 3.49855 3.42316 1.82407 1.84740 1.85250 3.35901 1.82343 1.87214 3.42011 3.39863 3.48129 3.29098 1.85703 1.82368 1.85491 1.85661 1.85175 3.41385 1.86355 1.82378 1.83402 1.63067 1.89947 1.80294 1.81554 1.70318 1.85897 2.10940 2.12467 1.67180 1.95795 1.69140 2.10334 1.74927 1.85372 2.82469 1.93180 1.62822 1.83483 1.77417 1.72792 1.81490 1.75765 1.93213 1.83242 2.92632 3.01454 2.98615 2.95484 3.03719 2.98383 3.09060 3.16932 3.32617 3.25617 3.11509 3.17781 3.23631 3.08792 -1.75230 2.53426 2.63924 0.64261 -0.54811 1.24261 -2.39786 -0.60714 1.32528 -0.52643 -3.13145 1.30002 0.55751 2.55130 -1.28207 0.71173 2.89115 0.96034 -1.13609 -3.06690 0.56879 -1.36202 2.76168 -1.68211 -1.36834 0.47106 0.32706 2.16646 2.58564 0.61060 -1.36577 -1.09316 2.98851 0.55993 -1.36403 -1.20644 -3.13040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.009667 0.002674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.930274e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.5063978129 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) -0.0181902580 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980883 0.000000 0.965017 1.544664 0.000000 3.413095 2.448679 3.865397 0.000000 4.539733 3.845035 4.572879 3.447753 0.000000 3.808430 3.015039 3.926271 2.498822 0.977622 0.000000 3.933139 3.423535 4.660811 3.322733 3.664496 3.236856 0.000000 4.388214 3.962364 5.216747 3.830187 4.613827 4.152436 0.964910 0.000000 4.993200 4.283466 5.180332 3.665965 0.980353 1.535696 3.224942 4.135104 0.000000 3.395305 3.091250 4.085529 3.689946 3.709691 3.326223 0.990742 1.567293 3.426488 0.000000 2.777951 1.812028 3.225472 0.965250 2.834083 1.873751 2.760532 3.420042 3.097547 2.942087 0.000000 3.046903 2.209326 3.674253 1.557853 2.996088 2.179146 1.809708 2.448732 2.963358 2.148904 0.982679 0.000000 5.893931 5.229902 6.313253 4.465111 2.806846 3.095296 2.767829 3.420068 1.841470 3.241957 3.997179 3.416849 0.000000 6.463333 5.714789 6.919828 4.540509 3.307957 3.511930 3.210640 3.723678 2.363173 3.881418 4.268576 3.706560 0.965047 0.000000 5.197816 4.565338 5.723395 3.946778 2.959216 2.967951 1.797440 2.446796 2.135117 2.355248 3.440724 2.703075 0.981668 1.545844 0.000000 2.820691 2.982486 3.276323 4.567621 4.121275 3.840324 2.720312 3.213711 4.148807 1.741064 3.666665 3.250072 4.435393 5.242445 3.745078 0.000000 3.171749 3.223521 3.396329 4.672253 3.502940 3.413228 3.041003 3.728407 3.597673 2.165935 3.717410 3.420344 4.108844 4.987081 3.603446 0.982486 0.000000 1.851564 2.146037 2.347494 4.085733 4.154654 3.693462 2.993375 3.487287 4.357911 2.127486 3.214099 2.996432 4.907134 5.641853 4.192005 0.979907 1.546179 0.000000 4.248424 4.126830 4.136848 5.180734 2.761669 3.128444 4.129865 4.992138 3.039523 3.522382 4.254264 4.196760 4.021620 4.921699 3.936888 2.785116 1.806496 3.123550 0.000000 4.180845 3.837793 4.112209 4.472801 1.777245 2.226338 3.787742 4.722194 2.139771 3.384581 3.602811 3.613401 3.407373 4.230805 3.400595 3.091476 2.212381 3.308661 0.986174 0.000000 5.126209 4.988626 5.073073 5.864548 3.162495 3.708071 4.423576 5.246165 3.210735 3.870014 4.959142 4.780631 3.886872 4.818053 3.947652 3.276830 2.330597 3.819836 0.965103 1.547967 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:-2.9719,-.3198,-.3764;-2.2069,-.7926,-.7682;-3.224,.3389,-1.035;-.5615,-2.4069,-1.5945;1.301,.4933,-1.6767;.6159,-.2035,-1.6487;.4028,-1.304,1.3878;.2654,-1.9242,2.1141;1.9542,.1947,-1.0095;-.1918,-.5307,1.5613;-.6064,-1.5408,-1.1707;-.2366,-1.6578,-.2678;2.8598,-.4171,.4726;3.4028,-1.1834,.2504;2.0491,-.7881,.8836;-1.2569,.8463,1.5354;-.7469,1.4827,.9875;-1.9396,.5009,.9232;.1839,2.5166,-.1649;.5979,1.8267,-.7353;.923,2.9474,.2819; 1.3432181 0.9445421 0.8546471 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= 2.98D-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 -535.360782131866 -535.360782132 1 5.335128602714e+02 -2.044790313048e+03 5.864198347466e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 2.98D+01 1.47D+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= 1.03D+00 1.42D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 9.32D-03 1.90D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.23D-05 7.39D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.07D-08 1.91D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.03D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.95D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.697 -0.651 76.041 0.606 0.818 74.172 71.882 -0.648 71.142 0.711 0.602 68.853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2044.600S Mon Apr 24 18:28:08 2023 -19.13244 -19.13013 -19.12347 -19.12334 -19.12122 -19.11436 -19.11272 -1.02970 -1.01717 -1.01362 -1.01233 -1.00825 -0.99462 -0.99221 -0.55049 -0.53676 -0.53104 -0.52889 -0.52817 -0.51990 -0.51880 -0.43297 -0.42191 -0.41415 -0.40015 -0.39338 -0.39175 -0.37455 -0.33275 -0.32805 -0.32295 -0.32173 -0.32033 -0.31632 -0.31427 0.00734 0.04540 0.05023 0.06188 0.07627 0.09998 0.10607 0.11201 0.11638 0.13823 0.14148 0.14783 0.15550 0.15692 0.16552 0.16931 0.17606 0.18570 0.19772 0.20340 0.21098 0.21968 0.22364 0.23005 0.24584 0.25044 0.25989 0.26522 0.26755 0.26914 0.27735 0.28038 0.28312 0.29035 0.30408 0.36193 0.37626 0.39665 0.41743 0.45577 0.46031 0.47154 0.49835 0.50880 0.52884 0.54402 0.55276 0.56325 0.56798 0.58161 0.59980 0.61352 0.63526 0.64024 0.65126 0.65966 0.91668 0.93346 0.96250 0.97010 0.98835 0.99832 1.00670 1.02015 1.02901 1.03585 1.04546 1.04837 1.05845 1.07029 1.07353 1.08438 1.09616 1.10372 1.11259 1.12318 1.13462 1.21744 1.23106 1.24210 1.26000 1.27442 1.28198 1.30222 1.30961 1.33186 1.33894 1.35113 1.37997 1.38968 1.39581 1.42844 1.43534 1.45298 1.45857 1.49000 1.51304 1.54121 1.57736 1.59102 1.60621 1.62014 1.64570 1.65953 1.66939 1.71730 1.73585 1.73846 1.75280 1.79494 1.81520 1.85989 2.01996 2.02893 2.03117 2.03851 2.05906 2.23755 2.25031 2.28810 2.30023 2.31387 2.33349 2.35251 2.42596 2.43601 2.54794 2.57124 2.58166 2.58461 2.60230 2.67415 2.68889 2.71337 2.71733 2.73842 2.76706 2.77837 2.80381 2.82796 3.06492 3.07142 3.07772 3.09275 3.10257 3.11252 3.12012 3.12854 3.13651 3.14620 3.16127 3.16863 3.18058 3.20377 3.28922 3.30953 3.31488 3.32317 3.33628 3.36120 3.36278 3.68176 3.69216 3.70377 3.70982 3.72475 3.75364 3.76356 3.90173 3.90230 3.90983 3.91569 3.92944 3.94161 3.94605 4.99885 5.00822 5.01564 5.02910 5.03970 5.05795 5.06214 5.34539 5.36631 5.39507 5.40669 5.44690 5.47234 5.48973 5.63704 5.64533 5.65785 5.68277 5.68580 5.72385 5.73245 49.86958 49.87569 49.89945 49.90147 49.92712 49.93756 49.96702 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 -0.706122 0.388774 0.311870 0.339154 -0.733844 0.361599 -0.753904 0.347029 0.374065 0.414454 -0.706809 0.383487 -0.729406 0.321628 0.403720 -0.788792 0.407411 0.385570 -0.734515 0.402208 0.312422 -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 -0.005478 0.001819 0.007579 0.015832 -0.004058 0.004189 -0.019884 0.00000 7.33545159e-01 -2.61061476e+00 -5.45834584e-02 7.76971081e+01 -6.51285473e-01 7.60410060e+01 6.06390295e-01 8.17928066e-01 7.41722358e+01 -18.4126 -14.6520 -0.0013 -0.0011 0.0005 7.2467 33.4325 41.3322 54.4482 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 30.2633 41.2573 54.3218 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1504,1.9505,-1.934;-.2453,1.5871,-1.83;-1.1339,2.8002,-1.4768;1.9737,.5849,-2.0905;1.642,.5047,1.3403;1.59,.6652,.3774;-.1344,-1.7232,-.9639;-.4232,-2.3659,-1.6232;1.6612,-.4733,1.4055;-.9385,-1.2066,-.7028;1.241,.6177,-1.463;.8581,-.287,-1.4409;1.3901,-2.2901,1.2757;2.1977,-2.738,.9956;.8476,-2.2071,.4617;-2.1384,-.0474,-.2052;-1.7851,.2449,.6637;-1.9061,.6848,-.8136;-.9727,.8409,2.1631;-.0251,.7444,1.9077;-1.0994,.22,2.891; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1504,1.9505,-1.934;-.2453,1.5871,-1.83;-1.1339,2.8002,-1.4768;1.9737,.5849,-2.0905;1.642,.5047,1.3403;1.59,.6652,.3774;-.1344,-1.7232,-.9639;-.4232,-2.3659,-1.6232;1.6612,-.4733,1.4055;-.9385,-1.2066,-.7028;1.241,.6177,-1.463;.8581,-.287,-1.4409;1.3901,-2.2901,1.2757;2.1977,-2.738,.9956;.8476,-2.2071,.4617;-2.1384,-.0474,-.2052;-1.7851,.2449,.6637;-1.9061,.6848,-.8136;-.9727,.8409,2.1631;-.0251,.7444,1.9077;-1.0994,.22,2.891; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF56 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.5063978129 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) -0.0181902580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980883 0.000000 0.965017 1.544664 0.000000 3.413095 2.448679 3.865397 0.000000 4.539733 3.845035 4.572879 3.447753 0.000000 3.808430 3.015039 3.926271 2.498822 0.977622 0.000000 3.933139 3.423535 4.660811 3.322733 3.664496 3.236856 0.000000 4.388214 3.962364 5.216747 3.830187 4.613827 4.152436 0.964910 0.000000 4.993200 4.283466 5.180332 3.665965 0.980353 1.535696 3.224942 4.135104 0.000000 3.395305 3.091250 4.085529 3.689946 3.709691 3.326223 0.990742 1.567293 3.426488 0.000000 2.777951 1.812028 3.225472 0.965250 2.834083 1.873751 2.760532 3.420042 3.097547 2.942087 0.000000 3.046903 2.209326 3.674253 1.557853 2.996088 2.179146 1.809708 2.448732 2.963358 2.148904 0.982679 0.000000 5.893931 5.229902 6.313253 4.465111 2.806846 3.095296 2.767829 3.420068 1.841470 3.241957 3.997179 3.416849 0.000000 6.463333 5.714789 6.919828 4.540509 3.307957 3.511930 3.210640 3.723678 2.363173 3.881418 4.268576 3.706560 0.965047 0.000000 5.197816 4.565338 5.723395 3.946778 2.959216 2.967951 1.797440 2.446796 2.135117 2.355248 3.440724 2.703075 0.981668 1.545844 0.000000 2.820691 2.982486 3.276323 4.567621 4.121275 3.840324 2.720312 3.213711 4.148807 1.741064 3.666665 3.250072 4.435393 5.242445 3.745078 0.000000 3.171749 3.223521 3.396329 4.672253 3.502940 3.413228 3.041003 3.728407 3.597673 2.165935 3.717410 3.420344 4.108844 4.987081 3.603446 0.982486 0.000000 1.851564 2.146037 2.347494 4.085733 4.154654 3.693462 2.993375 3.487287 4.357911 2.127486 3.214099 2.996432 4.907134 5.641853 4.192005 0.979907 1.546179 0.000000 4.248424 4.126830 4.136848 5.180734 2.761669 3.128444 4.129865 4.992138 3.039523 3.522382 4.254264 4.196760 4.021620 4.921699 3.936888 2.785116 1.806496 3.123550 0.000000 4.180845 3.837793 4.112209 4.472801 1.777245 2.226338 3.787742 4.722194 2.139771 3.384581 3.602811 3.613401 3.407373 4.230805 3.400595 3.091476 2.212381 3.308661 0.986174 0.000000 5.126209 4.988626 5.073073 5.864548 3.162495 3.708071 4.423576 5.246165 3.210735 3.870014 4.959142 4.780631 3.886872 4.818053 3.947652 3.276830 2.330597 3.819836 0.965103 1.547967 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:-2.9719,-.3198,-.3764;-2.2069,-.7926,-.7682;-3.224,.3389,-1.035;-.5615,-2.4069,-1.5945;1.301,.4933,-1.6767;.6159,-.2035,-1.6487;.4028,-1.304,1.3878;.2654,-1.9242,2.1141;1.9542,.1947,-1.0095;-.1918,-.5307,1.5613;-.6064,-1.5408,-1.1707;-.2366,-1.6578,-.2678;2.8598,-.4171,.4726;3.4028,-1.1834,.2504;2.0491,-.7881,.8836;-1.2569,.8463,1.5354;-.7469,1.4827,.9875;-1.9396,.5009,.9232;.1839,2.5166,-.1649;.5979,1.8267,-.7353;.923,2.9474,.2819; 1.3432181 0.9445421 0.8546471 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= 2.98D-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 -535.360782131862 -535.360782132 1 5.335128599451e+02 -2.044790312984e+03 5.864198350086e+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. PT47.200S Mon Apr 24 18:28:15 2023 -19.13244 -19.13013 -19.12347 -19.12334 -19.12122 -19.11436 -19.11272 -1.02970 -1.01717 -1.01362 -1.01233 -1.00825 -0.99462 -0.99221 -0.55049 -0.53676 -0.53104 -0.52889 -0.52817 -0.51990 -0.51880 -0.43297 -0.42191 -0.41415 -0.40015 -0.39338 -0.39175 -0.37455 -0.33275 -0.32805 -0.32295 -0.32173 -0.32033 -0.31632 -0.31427 0.00734 0.04540 0.05023 0.06188 0.07627 0.09998 0.10607 0.11201 0.11638 0.13823 0.14148 0.14783 0.15550 0.15692 0.16552 0.16931 0.17606 0.18570 0.19772 0.20340 0.21098 0.21968 0.22364 0.23005 0.24584 0.25044 0.25989 0.26522 0.26755 0.26914 0.27735 0.28038 0.28312 0.29035 0.30408 0.36193 0.37626 0.39665 0.41743 0.45577 0.46031 0.47154 0.49835 0.50880 0.52884 0.54402 0.55276 0.56325 0.56798 0.58161 0.59980 0.61352 0.63526 0.64024 0.65126 0.65966 0.91668 0.93346 0.96250 0.97010 0.98835 0.99832 1.00670 1.02015 1.02901 1.03585 1.04546 1.04837 1.05845 1.07029 1.07353 1.08438 1.09616 1.10372 1.11259 1.12318 1.13462 1.21744 1.23106 1.24210 1.26000 1.27442 1.28198 1.30222 1.30961 1.33186 1.33894 1.35113 1.37997 1.38968 1.39581 1.42844 1.43534 1.45298 1.45857 1.49000 1.51304 1.54121 1.57736 1.59102 1.60621 1.62014 1.64570 1.65953 1.66939 1.71730 1.73585 1.73846 1.75280 1.79494 1.81520 1.85989 2.01996 2.02893 2.03117 2.03851 2.05906 2.23755 2.25031 2.28810 2.30023 2.31387 2.33349 2.35251 2.42596 2.43601 2.54794 2.57124 2.58166 2.58461 2.60230 2.67415 2.68889 2.71337 2.71733 2.73842 2.76706 2.77837 2.80381 2.82796 3.06492 3.07142 3.07772 3.09275 3.10257 3.11252 3.12012 3.12854 3.13651 3.14620 3.16127 3.16863 3.18058 3.20377 3.28922 3.30953 3.31488 3.32317 3.33628 3.36120 3.36278 3.68176 3.69216 3.70377 3.70982 3.72475 3.75364 3.76356 3.90173 3.90230 3.90983 3.91569 3.92944 3.94161 3.94605 4.99885 5.00822 5.01564 5.02910 5.03970 5.05795 5.06214 5.34539 5.36631 5.39507 5.40669 5.44690 5.47234 5.48973 5.63704 5.64533 5.65785 5.68277 5.68580 5.72385 5.73245 49.86958 49.87569 49.89945 49.90147 49.92712 49.93756 49.96702 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 -0.706122 0.388774 0.311870 0.339154 -0.733844 0.361599 -0.753904 0.347029 0.374064 0.414453 -0.706810 0.383487 -0.729406 0.321628 0.403720 -0.788792 0.407411 0.385570 -0.734515 0.402208 0.312422 -0.00000 1.8645 -6.6355 -0.1387 6.8939 -53.8319 -37.0950 -51.4739 -4.5500 9.6859 0.5354 -6.3650 10.3719 -4.0070 -4.5500 9.6859 0.5354 26.6094 -41.2322 8.5090 22.9972 -4.6953 -20.4417 -10.8984 -29.9226 7.1440 8.0653 -944.2455 -461.8250 -433.2673 -132.1438 32.9301 40.0907 41.8316 56.2832 -19.1028 -202.2709 -238.3453 -121.6130 -15.6479 23.8511 1.9958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3607821 RMSD=8.954e-10 Dipole=1.6662632,-1.3290796,-1.6773468 Quadrupole=-4.4597294,5.1958689,-0.7361396,-2.338234,-8.7061065,1.961469 PG=C01 [X(H14O7)] 0 -1.1503941316 1.9505034927 -1.9339855742 0 -0.2452686592 1.5871022844 -1.8299676046 0 -1.1339167647 2.8001739762 -1.4767699809 0 1.9736775784 0.5848919152 -2.0905111898 0 1.6420448202 0.5046825729 1.3403176317 0 1.5900179512 0.6652430754 0.3773746625 0 -0.1343806632 -1.7232131208 -0.9638801242 0 -0.4231918021 -2.3658585379 -1.6231579129 0 1.6612245165 -0.4733155642 1.4054678005 0 -0.9384500535 -1.206609051 -0.702800613 0 1.2409951704 0.6176814257 -1.4629691011 0 0.8580525378 -0.2870420358 -1.4408822397 0 1.3900764379 -2.2900828537 1.2756661954 0 2.1977106857 -2.7380046602 0.9956494265 0 0.847640554 -2.2071247789 0.4616920085 0 -2.1383746487 -0.0473575862 -0.2051868548 0 -1.7851070198 0.2449437473 0.6637434273 0 -1.9061044124 0.6848369141 -0.8135934387 0 -0.9726685933 0.8409336799 2.1631327341 0 -0.0250569734 0.7444095202 1.9076832574 0 -1.09941295 0.2200484312 2.8910479666 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 scrf=(smd,Solvent=Water) 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:-1.1504,1.9505,-1.934;-.2453,1.5871,-1.83;-1.1339,2.8002,-1.4768;1.9737,.5849,-2.0905;1.642,.5047,1.3403;1.59,.6652,.3774;-.1344,-1.7232,-.9639;-.4232,-2.3659,-1.6232;1.6612,-.4733,1.4055;-.9385,-1.2066,-.7028;1.241,.6177,-1.463;.8581,-.287,-1.4409;1.3901,-2.2901,1.2757;2.1977,-2.738,.9956;.8476,-2.2071,.4617;-2.1384,-.0474,-.2052;-1.7851,.2449,.6637;-1.9061,.6848,-.8136;-.9727,.8409,2.1631;-.0251,.7444,1.9077;-1.0994,.22,2.891; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF56 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.5063978129 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) -0.0181902580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980883 0.000000 0.965017 1.544664 0.000000 3.413095 2.448679 3.865397 0.000000 4.539733 3.845035 4.572879 3.447753 0.000000 3.808430 3.015039 3.926271 2.498822 0.977622 0.000000 3.933139 3.423535 4.660811 3.322733 3.664496 3.236856 0.000000 4.388214 3.962364 5.216747 3.830187 4.613827 4.152436 0.964910 0.000000 4.993200 4.283466 5.180332 3.665965 0.980353 1.535696 3.224942 4.135104 0.000000 3.395305 3.091250 4.085529 3.689946 3.709691 3.326223 0.990742 1.567293 3.426488 0.000000 2.777951 1.812028 3.225472 0.965250 2.834083 1.873751 2.760532 3.420042 3.097547 2.942087 0.000000 3.046903 2.209326 3.674253 1.557853 2.996088 2.179146 1.809708 2.448732 2.963358 2.148904 0.982679 0.000000 5.893931 5.229902 6.313253 4.465111 2.806846 3.095296 2.767829 3.420068 1.841470 3.241957 3.997179 3.416849 0.000000 6.463333 5.714789 6.919828 4.540509 3.307957 3.511930 3.210640 3.723678 2.363173 3.881418 4.268576 3.706560 0.965047 0.000000 5.197816 4.565338 5.723395 3.946778 2.959216 2.967951 1.797440 2.446796 2.135117 2.355248 3.440724 2.703075 0.981668 1.545844 0.000000 2.820691 2.982486 3.276323 4.567621 4.121275 3.840324 2.720312 3.213711 4.148807 1.741064 3.666665 3.250072 4.435393 5.242445 3.745078 0.000000 3.171749 3.223521 3.396329 4.672253 3.502940 3.413228 3.041003 3.728407 3.597673 2.165935 3.717410 3.420344 4.108844 4.987081 3.603446 0.982486 0.000000 1.851564 2.146037 2.347494 4.085733 4.154654 3.693462 2.993375 3.487287 4.357911 2.127486 3.214099 2.996432 4.907134 5.641853 4.192005 0.979907 1.546179 0.000000 4.248424 4.126830 4.136848 5.180734 2.761669 3.128444 4.129865 4.992138 3.039523 3.522382 4.254264 4.196760 4.021620 4.921699 3.936888 2.785116 1.806496 3.123550 0.000000 4.180845 3.837793 4.112209 4.472801 1.777245 2.226338 3.787742 4.722194 2.139771 3.384581 3.602811 3.613401 3.407373 4.230805 3.400595 3.091476 2.212381 3.308661 0.986174 0.000000 5.126209 4.988626 5.073073 5.864548 3.162495 3.708071 4.423576 5.246165 3.210735 3.870014 4.959142 4.780631 3.886872 4.818053 3.947652 3.276830 2.330597 3.819836 0.965103 1.547967 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:-2.9719,-.3198,-.3764;-2.2069,-.7926,-.7682;-3.224,.3389,-1.035;-.5615,-2.4069,-1.5945;1.301,.4933,-1.6767;.6159,-.2035,-1.6487;.4028,-1.304,1.3878;.2654,-1.9242,2.1141;1.9542,.1947,-1.0095;-.1918,-.5307,1.5613;-.6064,-1.5408,-1.1707;-.2366,-1.6578,-.2678;2.8598,-.4171,.4726;3.4028,-1.1834,.2504;2.0491,-.7881,.8836;-1.2569,.8463,1.5354;-.7469,1.4827,.9875;-1.9396,.5009,.9232;.1839,2.5166,-.1649;.5979,1.8267,-.7353;.923,2.9474,.2819; 1.3432181 0.9445421 0.8546471 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= 2.98D-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 -535.360782131861 -535.360782132 1 5.335128599451e+02 -2.044790312984e+03 5.864198350086e+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 7.8576 157.79 0.0030 0.000 35 36 0.68750 -535.072020544 2 Singlet-A 7.9121 156.70 0.0984 0.000 34 36 0.68215 3 Singlet-A 7.9768 155.43 0.0232 0.000 32 37 0.11200 33 36 0.66536 33 37 -0.12338 4 Singlet-A 8.0157 154.68 0.0420 0.000 30 36 -0.15140 32 36 0.63477 32 37 0.10460 33 37 0.11046 34 36 0.10209 5 Singlet-A 8.0718 153.60 0.0640 0.000 30 36 0.12491 31 36 0.65795 32 36 0.10917 32 37 0.10668 6 Singlet-A 8.1641 151.86 0.1099 0.000 30 36 0.65038 31 36 -0.14236 32 36 0.13897 7 Singlet-A 8.2834 149.68 0.1838 0.000 29 36 0.68103 8 Singlet-A 8.9500 138.53 0.0210 0.000 31 36 -0.10699 31 38 0.21036 32 38 -0.11255 33 38 -0.13099 34 37 0.11202 34 38 -0.11189 35 37 -0.33160 35 38 0.47582 9 Singlet-A 8.9822 138.03 0.0204 0.000 32 36 -0.13553 32 37 0.35145 32 40 0.12963 33 37 0.15567 34 37 0.25080 35 37 0.41680 35 38 0.17512 10 Singlet-A 9.0224 137.42 0.0174 0.000 31 37 0.17621 32 36 -0.12619 32 37 -0.17148 32 40 0.12002 33 36 0.14745 33 37 0.51821 33 38 0.13664 33 40 -0.16818 34 37 0.10622 35 37 -0.11796 11 Singlet-A 9.0596 136.85 0.0070 0.000 31 38 -0.12619 32 37 0.10234 33 37 -0.16333 34 37 0.51340 34 38 -0.14450 35 37 -0.27605 35 38 -0.18432 12 Singlet-A 9.0909 136.38 0.0100 0.000 31 37 0.16613 32 37 0.44875 34 37 -0.33141 35 37 -0.29560 13 Singlet-A 9.1455 135.57 0.0169 0.000 28 36 0.11848 34 37 0.11033 34 38 0.65525 35 37 -0.12296 14 Singlet-A 9.1833 135.01 0.0231 0.000 31 37 0.28217 31 38 -0.34451 32 37 -0.10952 33 38 0.29833 35 38 0.38437 15 Singlet-A 9.2945 133.40 0.0109 0.000 28 36 -0.11699 30 37 0.22614 31 37 0.46032 31 38 0.29991 32 38 -0.16247 33 37 -0.21890 16 Singlet-A 9.2995 133.32 0.0158 0.000 30 37 0.12654 31 37 -0.25436 31 38 0.14577 32 38 -0.25515 33 38 0.51765 17 Singlet-A 9.3316 132.86 0.0512 0.000 29 38 -0.17182 30 37 0.42995 30 38 -0.15383 30 39 -0.19826 31 37 -0.11405 31 38 -0.15239 32 38 0.16372 33 37 0.11541 33 38 -0.10603 34 39 -0.17410 35 39 -0.23899 18 Singlet-A 9.3552 132.53 0.0008 0.000 29 37 -0.17716 29 39 0.18948 30 36 0.10113 30 38 0.46935 30 40 0.10756 32 38 -0.14029 33 38 -0.17506 34 39 -0.13027 35 39 -0.26514 19 Singlet-A 9.3975 131.93 0.0263 0.000 30 37 0.34869 30 38 0.28026 34 39 0.20643 35 39 0.44952 20 Singlet-A 9.4106 131.75 0.0134 0.000 28 36 0.27105 29 37 -0.18546 31 38 0.34243 32 38 0.42001 33 38 0.12816 34 39 0.12216 35 39 -0.11254 PT1877.600S Mon Apr 24 18:32:10 2023 -19.13244 -19.13013 -19.12347 -19.12334 -19.12122 -19.11436 -19.11272 -1.02970 -1.01717 -1.01362 -1.01233 -1.00825 -0.99462 -0.99221 -0.55049 -0.53676 -0.53104 -0.52889 -0.52817 -0.51990 -0.51880 -0.43297 -0.42191 -0.41415 -0.40015 -0.39338 -0.39175 -0.37455 -0.33275 -0.32805 -0.32295 -0.32173 -0.32033 -0.31632 -0.31427 0.00734 0.04540 0.05023 0.06188 0.07627 0.09998 0.10607 0.11201 0.11638 0.13823 0.14148 0.14783 0.15550 0.15692 0.16552 0.16931 0.17606 0.18570 0.19772 0.20340 0.21098 0.21968 0.22364 0.23005 0.24584 0.25044 0.25989 0.26522 0.26755 0.26914 0.27735 0.28038 0.28312 0.29035 0.30408 0.36193 0.37626 0.39665 0.41743 0.45577 0.46031 0.47154 0.49835 0.50880 0.52884 0.54402 0.55276 0.56325 0.56798 0.58161 0.59980 0.61352 0.63526 0.64024 0.65126 0.65966 0.91668 0.93346 0.96250 0.97010 0.98835 0.99832 1.00670 1.02015 1.02901 1.03585 1.04546 1.04837 1.05845 1.07029 1.07353 1.08438 1.09616 1.10372 1.11259 1.12318 1.13462 1.21744 1.23106 1.24210 1.26000 1.27442 1.28198 1.30222 1.30961 1.33186 1.33894 1.35113 1.37997 1.38968 1.39581 1.42844 1.43534 1.45298 1.45857 1.49000 1.51304 1.54121 1.57736 1.59102 1.60621 1.62014 1.64570 1.65953 1.66939 1.71730 1.73585 1.73846 1.75280 1.79494 1.81520 1.85989 2.01996 2.02893 2.03117 2.03851 2.05906 2.23755 2.25031 2.28810 2.30023 2.31387 2.33349 2.35251 2.42596 2.43601 2.54794 2.57124 2.58166 2.58461 2.60230 2.67415 2.68889 2.71337 2.71733 2.73842 2.76706 2.77837 2.80381 2.82796 3.06492 3.07142 3.07772 3.09275 3.10257 3.11252 3.12012 3.12854 3.13651 3.14620 3.16127 3.16863 3.18058 3.20377 3.28922 3.30953 3.31488 3.32317 3.33628 3.36120 3.36278 3.68176 3.69216 3.70377 3.70982 3.72475 3.75364 3.76356 3.90173 3.90230 3.90983 3.91569 3.92944 3.94161 3.94605 4.99885 5.00822 5.01564 5.02910 5.03970 5.05795 5.06214 5.34539 5.36631 5.39507 5.40669 5.44690 5.47234 5.48973 5.63704 5.64533 5.65785 5.68277 5.68580 5.72385 5.73245 49.86958 49.87569 49.89945 49.90147 49.92712 49.93756 49.96702 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 -0.706122 0.388774 0.311870 0.339154 -0.733844 0.361599 -0.753904 0.347029 0.374064 0.414453 -0.706810 0.383487 -0.729406 0.321628 0.403720 -0.788792 0.407411 0.385570 -0.734515 0.402208 0.312422 -0.00000 1.8645 -6.6355 -0.1387 6.8939 -53.8319 -37.0950 -51.4739 -4.5500 9.6859 0.5354 -6.3650 10.3719 -4.0070 -4.5500 9.6859 0.5354 26.6094 -41.2322 8.5090 22.9972 -4.6953 -20.4417 -10.8984 -29.9226 7.1440 8.0653 -944.2455 -461.8250 -433.2673 -132.1438 32.9301 40.0907 41.8316 56.2832 -19.1028 -202.2709 -238.3453 -121.6130 -15.6479 23.8511 1.9958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3607821 RMSD=8.954e-10 PG=C01 [X(H14O7)] 0 -1.1503941316 1.9505034927 -1.9339855742 0 -0.2452686592 1.5871022844 -1.8299676046 0 -1.1339167647 2.8001739762 -1.4767699809 0 1.9736775784 0.5848919152 -2.0905111898 0 1.6420448202 0.5046825729 1.3403176317 0 1.5900179512 0.6652430754 0.3773746625 0 -0.1343806632 -1.7232131208 -0.9638801242 0 -0.4231918021 -2.3658585379 -1.6231579129 0 1.6612245165 -0.4733155642 1.4054678005 0 -0.9384500535 -1.206609051 -0.702800613 0 1.2409951704 0.6176814257 -1.4629691011 0 0.8580525378 -0.2870420358 -1.4408822397 0 1.3900764379 -2.2900828537 1.2756661954 0 2.1977106857 -2.7380046602 0.9956494265 0 0.847640554 -2.2071247789 0.4616920085 0 -2.1383746487 -0.0473575862 -0.2051868548 0 -1.7851070198 0.2449437473 0.6637434273 0 -1.9061044124 0.6848369141 -0.8135934387 0 -0.9726685933 0.8409336799 2.1631327341 0 -0.0250569734 0.7444095202 1.9076832574 0 -1.09941295 0.2200484312 2.8910479666 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 scrf=(smd,Solvent=Water) 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:-1.1504,1.9505,-1.934;-.2453,1.5871,-1.83;-1.1339,2.8002,-1.4768;1.9737,.5849,-2.0905;1.642,.5047,1.3403;1.59,.6652,.3774;-.1344,-1.7232,-.9639;-.4232,-2.3659,-1.6232;1.6612,-.4733,1.4055;-.9385,-1.2066,-.7028;1.241,.6177,-1.463;.8581,-.287,-1.4409;1.3901,-2.2901,1.2757;2.1977,-2.738,.9956;.8476,-2.2071,.4617;-2.1384,-.0474,-.2052;-1.7851,.2449,.6637;-1.9061,.6848,-.8136;-.9727,.8409,2.1631;-.0251,.7444,1.9077;-1.0994,.22,2.891; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF56 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 389.5063978129 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) -0.0181902580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980883 0.000000 0.965017 1.544664 0.000000 3.413095 2.448679 3.865397 0.000000 4.539733 3.845035 4.572879 3.447753 0.000000 3.808430 3.015039 3.926271 2.498822 0.977622 0.000000 3.933139 3.423535 4.660811 3.322733 3.664496 3.236856 0.000000 4.388214 3.962364 5.216747 3.830187 4.613827 4.152436 0.964910 0.000000 4.993200 4.283466 5.180332 3.665965 0.980353 1.535696 3.224942 4.135104 0.000000 3.395305 3.091250 4.085529 3.689946 3.709691 3.326223 0.990742 1.567293 3.426488 0.000000 2.777951 1.812028 3.225472 0.965250 2.834083 1.873751 2.760532 3.420042 3.097547 2.942087 0.000000 3.046903 2.209326 3.674253 1.557853 2.996088 2.179146 1.809708 2.448732 2.963358 2.148904 0.982679 0.000000 5.893931 5.229902 6.313253 4.465111 2.806846 3.095296 2.767829 3.420068 1.841470 3.241957 3.997179 3.416849 0.000000 6.463333 5.714789 6.919828 4.540509 3.307957 3.511930 3.210640 3.723678 2.363173 3.881418 4.268576 3.706560 0.965047 0.000000 5.197816 4.565338 5.723395 3.946778 2.959216 2.967951 1.797440 2.446796 2.135117 2.355248 3.440724 2.703075 0.981668 1.545844 0.000000 2.820691 2.982486 3.276323 4.567621 4.121275 3.840324 2.720312 3.213711 4.148807 1.741064 3.666665 3.250072 4.435393 5.242445 3.745078 0.000000 3.171749 3.223521 3.396329 4.672253 3.502940 3.413228 3.041003 3.728407 3.597673 2.165935 3.717410 3.420344 4.108844 4.987081 3.603446 0.982486 0.000000 1.851564 2.146037 2.347494 4.085733 4.154654 3.693462 2.993375 3.487287 4.357911 2.127486 3.214099 2.996432 4.907134 5.641853 4.192005 0.979907 1.546179 0.000000 4.248424 4.126830 4.136848 5.180734 2.761669 3.128444 4.129865 4.992138 3.039523 3.522382 4.254264 4.196760 4.021620 4.921699 3.936888 2.785116 1.806496 3.123550 0.000000 4.180845 3.837793 4.112209 4.472801 1.777245 2.226338 3.787742 4.722194 2.139771 3.384581 3.602811 3.613401 3.407373 4.230805 3.400595 3.091476 2.212381 3.308661 0.986174 0.000000 5.126209 4.988626 5.073073 5.864548 3.162495 3.708071 4.423576 5.246165 3.210735 3.870014 4.959142 4.780631 3.886872 4.818053 3.947652 3.276830 2.330597 3.819836 0.965103 1.547967 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:-2.9719,-.3198,-.3764;-2.2069,-.7926,-.7682;-3.224,.3389,-1.035;-.5615,-2.4069,-1.5945;1.301,.4933,-1.6767;.6159,-.2035,-1.6487;.4028,-1.304,1.3878;.2654,-1.9242,2.1141;1.9542,.1947,-1.0095;-.1918,-.5307,1.5613;-.6064,-1.5408,-1.1707;-.2366,-1.6578,-.2678;2.8598,-.4171,.4726;3.4028,-1.1834,.2504;2.0491,-.7881,.8836;-1.2569,.8463,1.5354;-.7469,1.4827,.9875;-1.9396,.5009,.9232;.1839,2.5166,-.1649;.5979,1.8267,-.7353;.923,2.9474,.2819; 1.3432181 0.9445421 0.8546471 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.73D-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 -535.366278851991 -535.379849899505 -0.013571047515 -535.379913467660 -0.000063568155 -535.379925570968 -0.000012103307 -535.379932172291 -0.000006601324 -535.379932221245 -0.000000048953 -535.379932228708 -0.000000007463 -535.379932229000 -0.000000000292 -535.379932229 8 5.334653897896e+02 -2.044932185777e+03 5.865900278600e+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. PT551.300S Mon Apr 24 18:33:20 2023 -19.13213 -19.12976 -19.12330 -19.12317 -19.12097 -19.11422 -19.11250 -1.02872 -1.01616 -1.01254 -1.01123 -1.00712 -0.99349 -0.99105 -0.54941 -0.53562 -0.52987 -0.52778 -0.52697 -0.51879 -0.51768 -0.43297 -0.42205 -0.41432 -0.40039 -0.39359 -0.39198 -0.37482 -0.33294 -0.32824 -0.32315 -0.32200 -0.32054 -0.31654 -0.31449 0.00627 0.04396 0.04848 0.06020 0.07446 0.09856 0.10450 0.11116 0.11556 0.13727 0.14009 0.14691 0.15403 0.15564 0.16348 0.16759 0.17404 0.18328 0.19437 0.19984 0.20820 0.21500 0.22061 0.22738 0.23925 0.24637 0.25682 0.26110 0.26449 0.26612 0.27328 0.27733 0.27993 0.28895 0.29527 0.34942 0.35878 0.38142 0.40004 0.43723 0.44291 0.45283 0.47782 0.48639 0.49896 0.51389 0.51704 0.52173 0.52932 0.54259 0.54561 0.56712 0.56894 0.58140 0.59109 0.60931 0.62413 0.63507 0.63930 0.65381 0.66098 0.67416 0.68997 0.70841 0.72898 0.73881 0.75573 0.76117 0.76523 0.78454 0.79667 0.82446 0.83334 0.84552 0.85947 0.86631 0.87521 0.88675 0.89472 0.89565 0.90246 0.91623 0.92541 0.93256 0.93837 0.95665 0.96071 0.97740 0.98343 0.99280 1.00988 1.01198 1.02273 1.03042 1.03592 1.04349 1.05678 1.05830 1.07132 1.08821 1.09305 1.10154 1.10442 1.12356 1.13906 1.14434 1.15864 1.17144 1.17969 1.20086 1.20255 1.22002 1.24800 1.25457 1.25947 1.29457 1.30025 1.31494 1.33061 1.34409 1.35505 1.35830 1.37819 1.38993 1.41514 1.42670 1.42788 1.45495 1.49082 1.50362 1.51283 1.52814 1.54307 1.55731 1.56427 1.57452 1.58724 1.60785 1.62292 1.63088 1.65521 1.67038 1.70044 1.76848 1.77063 1.81848 1.85303 1.87366 1.91891 1.92419 2.02839 2.06252 2.11345 2.15705 2.17187 2.20507 2.23195 2.25924 2.28245 2.30984 2.34974 2.68864 2.70411 2.72539 2.73376 2.74265 2.75485 2.77559 2.78031 2.81393 2.82226 2.84934 2.89166 2.93882 2.97221 3.09061 3.10712 3.11657 3.12377 3.16206 3.18174 3.19503 3.22129 3.23037 3.25791 3.26309 3.27431 3.28768 3.31848 3.32912 3.35930 3.36898 3.39684 3.40229 3.42218 3.43730 3.44396 3.46274 3.47027 3.48571 3.50424 3.51176 3.51598 3.52609 3.54146 3.54899 3.56362 3.57810 3.60844 3.63084 3.77766 3.77985 3.83865 3.85488 3.87974 3.92970 3.96416 4.01333 4.02165 4.04318 4.05781 4.07107 4.11227 4.13562 4.14628 4.14968 4.17506 4.20170 4.21215 4.24890 4.27794 4.30564 4.31889 4.34111 4.34841 4.37175 4.39655 4.42233 4.63422 4.63574 4.64914 4.65084 4.65536 4.75489 4.75984 4.83381 4.84625 4.86436 4.87643 4.88446 4.89450 4.90750 5.01540 5.01752 5.02464 5.04033 5.04568 5.12109 5.14101 5.15522 5.16844 5.19981 5.21197 5.22045 5.23391 5.25510 5.26576 5.27999 5.29314 5.29646 5.31103 5.31741 5.33157 5.34899 5.35348 5.36472 5.37678 5.39638 5.40368 5.41194 5.42367 5.42860 5.45173 5.46201 5.47159 5.55569 5.56872 5.57505 5.58469 5.58995 5.59719 5.60282 5.60908 5.61774 5.63840 5.66969 5.68533 5.70252 5.72002 5.74171 5.75061 5.77019 5.78910 5.82943 5.86416 5.88736 5.91664 5.95662 6.93595 6.94256 6.95210 6.96514 6.98121 6.99000 7.00488 7.01044 7.01629 7.04584 7.08061 7.08558 7.09155 7.15944 14.35181 14.35652 14.37261 14.37637 14.37694 14.38147 14.38478 14.39099 14.39323 14.40499 14.41227 14.41597 14.43795 14.45160 14.45668 14.46630 14.47589 14.48158 14.48287 14.51195 14.51665 14.66767 14.67057 14.68267 14.68449 14.68689 14.69714 14.70406 15.05207 15.05935 15.06642 15.07198 15.07542 15.08173 15.08849 49.99919 50.00418 50.01773 50.03214 50.04496 50.07060 50.07557 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 -0.755333 0.461896 0.285604 0.292853 -0.802402 0.390906 -0.759929 0.301441 0.415019 0.475618 -0.717668 0.433022 -0.773120 0.291588 0.465706 -0.867716 0.452955 0.425470 -0.784481 0.477929 0.290643 -0.00000 1.7539 -6.3844 -0.1121 6.6219 -53.0119 -36.9416 -50.7585 -4.2836 9.2559 0.4990 -6.1079 9.9624 -3.8545 -4.2836 9.2559 0.4990 25.6113 -39.7840 8.2235 22.1422 -4.1932 -19.4404 -10.8151 -28.9104 7.0162 7.9409 -929.4556 -459.0825 -427.1866 -126.8576 30.1277 38.5227 41.1355 52.9350 -18.6744 -202.2440 -237.0413 -120.6243 -15.4467 23.6989 2.3160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3799322 RMSD=7.713e-09 Dipole=1.5889591,-1.2749415,-1.6238875 Quadrupole=-4.2982542,4.9371631,-0.638909,-2.2217409,-8.3292294,1.8819253 PG=C01 [X(H14O7)] 0 -1.1503941316 1.9505034927 -1.9339855742 0 -0.2452686592 1.5871022844 -1.8299676046 0 -1.1339167647 2.8001739762 -1.4767699809 0 1.9736775784 0.5848919152 -2.0905111898 0 1.6420448202 0.5046825729 1.3403176317 0 1.5900179512 0.6652430754 0.3773746625 0 -0.1343806632 -1.7232131208 -0.9638801242 0 -0.4231918021 -2.3658585379 -1.6231579129 0 1.6612245165 -0.4733155642 1.4054678005 0 -0.9384500535 -1.206609051 -0.702800613 0 1.2409951704 0.6176814257 -1.4629691011 0 0.8580525378 -0.2870420358 -1.4408822397 0 1.3900764379 -2.2900828537 1.2756661954 0 2.1977106857 -2.7380046602 0.9956494265 0 0.847640554 -2.2071247789 0.4616920085 0 -2.1383746487 -0.0473575862 -0.2051868548 0 -1.7851070198 0.2449437473 0.6637434273 0 -1.9061044124 0.6848369141 -0.8135934387 0 -0.9726685933 0.8409336799 2.1631327341 0 -0.0250569734 0.7444095202 1.9076832574 0 -1.09941295 0.2200484312 2.8910479666