Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF19 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4122,.8401,2.0595;-.0495,.4783,2.8693;-.8881,.0898,1.6251;-1.155,-1.3825,-.0024;-.4143,-1.5818,-1.487;.1639,-2.3456,-1.4997;1.1644,.525,-1.9273;2.0604,.3541,-2.2192;.1569,-.8061,-1.7051;1.2507,1.0285,-1.0808;-1.593,-1.2184,.8686;-2.519,-1.0774,.6662;1.4014,1.8187,.3828;.7565,1.4456,1.0334;1.1662,2.7441,.2989; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070856/Gau-86644.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070856/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF19/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF19 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 3 4 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9583 0.989 1.6689 1.6675 1.6711 0.9886 0.958 0.9877 0.9578 1.6841 0.9887 1.6701 0.9583 0.9891 0.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 105.476 113.0473 110.0063 111.9848 111.0273 105.923 117.3155 105.6705 109.9865 110.0363 112.8851 105.4555 109.8283 110.9755 105.1717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 9 10 14 3 4 9 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9433 175.4109 178.3487 178.3047 176.9689 178.231 177.4888 178.2714 176.5961 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 15 -118.1319 124.1689 2.8524 -114.8467 122.5719 -119.1928 4.538 122.7732 131.8293 12.3297 11.6545 -107.845 106.7539 -132.0785 -11.3946 109.7729 -136.0426 107.9352 -9.2772 -125.2994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 207.3715223417 15 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= 170 RedAO= T EigKep= 7.02D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00124 0.00356 0.00378 0.00579 0.01212 0.01362 0.01606 0.01860 0.01938 0.02052 0.02144 0.02601 0.02940 0.03151 0.03541 0.06111 0.06515 0.07734 0.07882 0.08002 0.08991 0.09260 0.09714 0.10584 0.11680 0.12830 0.15824 0.16141 0.47964 0.48461 0.48881 0.49715 0.49943 0.55777 0.55932 0.55941 0.56069 0.58523 -1.61523694e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.81629 1.86463 3.25029 3.24781 3.25170 1.86424 1.81608 1.86216 1.81557 3.28293 1.86450 3.25291 1.81659 1.86447 1.81682 1.85446 2.10622 1.95081 2.07449 1.96545 1.85638 2.18636 1.85544 1.97158 1.95513 2.08465 1.85183 1.94896 2.06582 1.84733 3.05769 3.07098 3.02547 3.07484 3.06389 3.12268 3.13204 3.16558 3.12367 3.09141 -2.00548 2.11188 0.30261 -1.86321 1.93987 -2.10227 -0.25233 1.98872 2.38285 0.09107 0.09741 -2.19437 1.93378 -2.06413 -0.24280 2.04248 -2.33584 1.80603 0.11120 -2.03012 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00014 0.00014 0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00014 -0.00001 0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00013 -0.00012 -0.00002 -0.00005 -0.00001 -0.00003 -0.00008 0.00004 -0.00001 -0.00007 -0.00004 -0.00002 0.00004 0.00009 0.00008 0.00002 0.00010 -0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00010 0.00014 -0.00002 0.00003 0.00008 -0.00001 0.00017 0.00008 0.00022 0.00033 0.00049 0.00060 -0.00046 -0.00044 -0.00022 -0.00021 -0.00020 -0.00009 -0.00031 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00014 0.00015 -0.00001 0.00000 -0.00001 0.00000 0.00014 -0.00001 0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00013 -0.00011 -0.00001 -0.00005 -0.00001 -0.00003 -0.00008 0.00004 -0.00001 -0.00007 -0.00004 -0.00002 0.00004 0.00009 0.00008 0.00002 0.00010 -0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00010 0.00014 -0.00002 0.00003 0.00008 -0.00001 0.00017 0.00008 0.00022 0.00033 0.00049 0.00060 -0.00046 -0.00045 -0.00022 -0.00020 -0.00020 -0.00009 -0.00031 -0.00020 1.81629 1.86461 3.25043 3.24795 3.25186 1.86423 1.81609 1.86215 1.81557 3.28307 1.86449 3.25304 1.81660 1.86446 1.81682 1.85445 2.10617 1.95077 2.07436 1.96533 1.85636 2.18630 1.85543 1.97155 1.95505 2.08469 1.85182 1.94889 2.06578 1.84732 3.05773 3.07108 3.02556 3.07486 3.06399 3.12264 3.13207 3.16554 3.12367 3.09141 -2.00538 2.11202 0.30259 -1.86319 1.93995 -2.10228 -0.25216 1.98880 2.38307 0.09140 0.09791 -2.19377 1.93332 -2.06457 -0.24302 2.04227 -2.33604 1.80594 0.11089 -2.03032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.000652 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.677977e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9611 0.9867 1.72 1.7187 1.7207 0.9865 0.961 0.9854 0.9608 1.7373 0.9866 1.7214 0.9613 0.9866 0.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 106.2525 120.6778 111.7733 118.8595 112.6118 106.3626 125.2689 106.3091 112.9634 112.0208 119.4418 106.102 111.6672 118.3628 105.8444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 3 4 9 10 14 3 4 9 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.1927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9545 173.3468 176.1754 175.5478 178.9163 179.4529 181.3741 178.9734 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 -114.9057 121.0018 17.3382 -106.7543 111.1462 -120.4512 -14.4574 113.9453 136.5273 5.2179 5.5813 -125.7281 110.7974 -118.2657 -13.9115 117.0254 -133.8339 103.4779 6.3712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099481616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4122,.8401,2.0595;-.0495,.4783,2.8693;-.8881,.0898,1.6251;-1.155,-1.3825,-.0024;-.4143,-1.5818,-1.487;.1639,-2.3456,-1.4997;1.1644,.525,-1.9273;2.0605,.3541,-2.2192;.1569,-.8061,-1.7051;1.2507,1.0285,-1.0808;-1.593,-1.2184,.8686;-2.519,-1.0774,.6662;1.4014,1.8187,.3828;.7565,1.4456,1.0334;1.1662,2.7441,.2989; 0.000000 0.958268 0.000000 0.989021 1.549911 0.000000 3.121410 3.596010 2.210799 0.000000 4.294584 4.832638 3.564263 1.671068 0.000000 4.811340 5.206564 4.099078 2.215625 0.958046 0.000000 4.298785 4.948035 4.125719 3.566950 2.669165 3.069916 0.000000 4.965666 5.510027 4.852075 4.274237 3.226139 3.376882 0.957806 0.000000 4.148008 4.755752 3.603424 2.225385 0.987659 1.553224 1.684097 2.287791 0.000000 3.558446 4.194861 3.574598 3.572578 3.122620 3.569535 0.988682 1.551272 2.225284 0.000000 2.655214 3.043701 1.667527 0.988613 2.658987 3.156888 4.296439 5.035367 3.139380 4.115274 0.000000 3.171282 3.656848 2.223031 1.549402 3.052985 3.673877 4.781360 5.598800 3.585664 4.658117 0.958305 0.000000 2.656681 3.175582 3.126321 4.114679 4.284341 4.734604 2.658236 3.057738 3.577310 1.670090 4.292539 4.882326 0.000000 1.668908 2.226145 2.211974 3.567151 4.109514 4.597961 3.127253 3.670337 3.595672 2.210944 3.555842 4.150826 0.989134 0.000000 3.035783 3.635729 3.608873 4.744173 4.939688 5.490448 3.143322 3.585090 4.199809 2.203199 4.861981 5.321619 0.958534 1.547075 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.6634,1.53,.0151;-2.1468,1.8062,.795;-1.8037,.5531,-.0502;-1.088,-1.5379,.0032;.4376,-2.215,.0843;.6107,-2.6078,.9408;2.2379,-.2637,-.1914;2.9591,-.2339,.4382;1.1368,-1.5296,-.0458;1.7702,.6029,-.1028;-1.9736,-1.1055,-.0744;-2.3452,-1.4301,-.896;.9426,2.0395,.0986;-.0314,1.8677,.1043;1.0893,2.627,-.6444; 2.1490748 2.1290784 1.0874815 -19.12572 -19.12477 -19.12464 -19.12461 -19.12419 -1.03210 -1.02133 -1.02074 -1.00267 -1.00194 -0.54607 -0.54160 -0.53937 -0.53815 -0.53725 -0.43814 -0.43431 -0.39329 -0.39047 -0.36359 -0.32778 -0.32420 -0.32309 -0.32287 -0.31773 0.00305 0.03544 0.03828 0.06652 0.06900 0.11084 0.12137 0.12887 0.13079 0.14347 0.15136 0.16479 0.17291 0.18479 0.20068 0.20503 0.20762 0.22428 0.23637 0.24739 0.25448 0.27812 0.28083 0.29967 0.30249 0.30782 0.32611 0.33534 0.36209 0.38219 0.47457 0.48582 0.48929 0.51219 0.52043 0.57610 0.57932 0.58331 0.63498 0.63895 0.87726 0.92872 0.93512 0.95732 0.96148 0.97837 1.02406 1.02659 1.02891 1.03383 1.07885 1.08641 1.09711 1.09748 1.11783 1.22542 1.23717 1.25477 1.27614 1.29350 1.30180 1.31203 1.32176 1.36781 1.38111 1.38855 1.39541 1.40144 1.43780 1.45782 1.56472 1.58992 1.60754 1.62244 1.62797 1.70229 1.75846 1.77028 1.78179 1.80481 2.01304 2.02165 2.02466 2.03030 2.04153 2.28367 2.31638 2.31828 2.33858 2.34580 2.50822 2.54335 2.54947 2.57169 2.59120 2.68572 2.69221 2.72703 2.75628 2.76410 3.09597 3.09959 3.11073 3.11571 3.12534 3.13543 3.14158 3.18515 3.19242 3.20745 3.30004 3.30470 3.31730 3.32422 3.33755 3.62250 3.66817 3.70665 3.73705 3.76228 3.88996 3.89738 3.90386 3.91563 3.92691 4.95936 4.97418 4.98037 4.98916 5.00076 5.35747 5.36271 5.40630 5.40677 5.43132 5.66700 5.67371 5.67641 5.68100 5.68464 49.86151 49.86390 49.91775 49.91969 49.93580 1-A. 0.2850 0.2216 1.1468 1.2023 -29.7698 -32.2126 -31.0445 0.0111 3.5052 -3.3550 1.2392 -1.2036 -0.0356 0.0111 3.5052 -3.3550 10.2213 7.3352 1.3442 0.5536 0.9144 8.1865 -4.2867 -2.8680 3.2584 -20.9162 -490.9735 -530.7117 -38.3760 -6.6086 41.5398 6.9887 -48.0190 4.1846 -3.6702 -175.0246 -89.4846 -81.0020 18.2229 -8.9864 -0.1759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2906,.7652,2.1529;.0618,.3717,2.9558;-.8328,.0652,1.7174;-1.2427,-1.3652,-.0102;-.4269,-1.6235,-1.5031;.0298,-2.4573,-1.6439;1.3065,.4333,-1.8947;2.2132,.3766,-2.2075;.2241,-.9125,-1.7071;1.3217,1.0278,-1.1074;-1.6767,-1.1555,.8505;-2.6107,-1.0371,.6562;1.2889,1.9808,.3257;.7489,1.5557,1.0336;.9745,2.8873,.2643; 0.000000 0.961140 0.000000 0.986717 1.558284 0.000000 3.181769 3.676439 2.280009 0.000000 4.369255 4.909397 3.658938 1.720727 0.000000 4.990183 5.400169 4.290090 2.341114 0.961031 0.000000 4.363945 5.008127 4.214212 3.644790 2.718247 3.169938 0.000000 5.043058 5.593592 4.977893 4.450253 3.386272 3.621548 0.960758 0.000000 4.240139 4.839304 3.714823 2.288192 0.985412 1.558265 1.737253 2.422520 0.000000 3.646640 4.304415 3.680754 3.675072 3.200575 3.755321 0.986649 1.558502 2.308458 0.000000 2.703066 3.128531 1.718666 0.986512 2.705647 3.290723 4.354400 5.179795 3.195888 4.194170 0.000000 3.297146 3.796815 2.345657 1.556708 3.126603 3.778874 4.900487 5.785310 3.692862 4.778960 0.961299 0.000000 2.703936 3.318535 3.179321 4.209194 4.390860 5.016073 2.706518 3.137608 3.692848 1.721365 4.348238 4.942116 0.000000 1.719979 2.359876 2.278374 3.686098 4.233749 4.877469 3.185224 3.746831 3.725402 2.278301 3.642527 4.260551 0.986633 0.000000 3.109727 3.795430 3.652631 4.803560 5.043280 5.753044 3.285345 3.734635 4.345967 2.336621 4.869977 5.329926 0.961417 1.554263 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0954,-.9213,.2011;-2.5074,-1.2723,.9953;-1.281,-1.4582,.0521;.9858,-1.6626,-.0822;2.2521,-.507,.0661;2.8428,-.5607,.8223;1.1566,1.978,-.0494;1.3678,2.7318,.5076;1.9232,.4214,.0362;.172,1.9212,-.0771;.2155,-2.2715,-.1773;.3651,-2.7662,-.9879;-1.536,1.7075,-.0954;-1.7865,.7634,.044;-2.0242,1.9968,-.8714; 2.0619955 2.0491725 1.0495283 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 9.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 1.12130386e-01 8.72018468e-02 4.51193062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.000623698 0.001859033 -0.001204597 0.000630999 -0.000962198 0.003834868 -0.000811101 -0.001392851 0.000479551 -0.000380065 -0.000628374 -0.001521388 -0.002682206 0.000268577 0.000840190 0.001945840 -0.003192151 -0.001094467 -0.002605477 -0.000472722 -0.000963670 0.003503535 0.000049706 -0.001915667 0.001031988 0.000498804 -0.001083174 0.001248488 0.000713111 0.001006395 0.001269146 0.000606906 0.001724467 -0.004007361 -0.000532482 -0.000425175 0.001095672 -0.001298770 -0.001368810 -0.000803653 0.000501193 0.001294587 -0.000059503 0.003982218 0.000396892 0.004007361 0.001662918 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366845358730 -382.366846087089 -0.000000728359 -382.366846089877 -0.000000002788 -382.366846095656 -0.000000005779 -382.366846095995 -0.000000000339 -382.366846096000 -0.000000000004 -382.366846096 6 3.811494239924e+02 -1.312612352568e+03 3.451925413500e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3877.600S Fri Apr 21 23:12:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.695765 0.263907 0.432816 0.440484 -0.703934 0.259811 -0.703743 0.265141 0.449174 0.428793 -0.704000 0.265843 -0.687828 0.427457 0.261845 0.00000 -19.12472 -19.12351 -19.12324 -19.12299 -19.12246 -1.02564 -1.01664 -1.01580 -1.00092 -0.99998 -0.54495 -0.54005 -0.53802 -0.53413 -0.53266 -0.43302 -0.43023 -0.38855 -0.38686 -0.35906 -0.32621 -0.32203 -0.32098 -0.32026 -0.31518 0.00575 0.03658 0.03845 0.06567 0.06737 0.11460 0.12292 0.12701 0.12919 0.14400 0.14961 0.16044 0.17320 0.18717 0.20401 0.20561 0.21176 0.22782 0.23639 0.24428 0.24984 0.27672 0.28229 0.29004 0.29543 0.29867 0.30924 0.33026 0.34925 0.37120 0.48613 0.48931 0.49586 0.50875 0.51235 0.56639 0.59185 0.59476 0.62636 0.63240 0.89009 0.93763 0.94693 0.95745 0.97117 0.98624 1.02617 1.02934 1.03220 1.03775 1.07302 1.07662 1.07775 1.08349 1.11741 1.23906 1.25878 1.26886 1.28754 1.29440 1.29717 1.30116 1.32563 1.35660 1.36026 1.36676 1.39343 1.41469 1.42598 1.45406 1.54147 1.58375 1.59798 1.61347 1.61937 1.70375 1.74803 1.76191 1.77831 1.80588 2.01705 2.02415 2.02680 2.02769 2.03311 2.30687 2.30815 2.31538 2.31638 2.32806 2.45953 2.49090 2.49512 2.50106 2.50791 2.67763 2.68322 2.70035 2.73398 2.73771 3.10255 3.10867 3.11254 3.11623 3.12233 3.13693 3.13973 3.17917 3.18398 3.20342 3.29679 3.30607 3.31298 3.31369 3.32191 3.65107 3.68825 3.70610 3.72614 3.74743 3.88280 3.88856 3.89489 3.90691 3.91176 4.95066 4.97078 4.97510 4.97786 4.98786 5.37705 5.38184 5.38832 5.39253 5.40480 5.65065 5.65630 5.65946 5.67039 5.67565 49.85568 49.85929 49.90846 49.91065 49.92348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701225 0.268857 0.431775 0.432232 -0.700162 0.266683 -0.705824 0.271017 0.436792 0.430722 -0.700810 0.268743 -0.693104 0.428312 0.265992 -0.00000 5.50803889e-02 8.33932777e-02 3.71731201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1400 0.2120 0.9448 0.9784 -30.2920 -29.0986 -30.0115 0.6764 4.4560 1.5843 -0.4913 0.7021 -0.2108 0.6764 4.4560 1.5843 3.3434 10.0435 0.3906 3.9294 1.1251 19.1372 -2.9988 -4.5204 -7.4685 15.8727 -532.6670 -509.4214 -39.8801 -3.0040 30.3493 19.2071 45.4827 2.7180 1.1520 -171.6643 -80.9212 -83.1045 -28.5362 16.8838 -2.7172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668461 7.498E-9 1.387E-5 0.9324668,1.2843471,-2.2168139,-1.3443145,-2.52934,0.9537191 C01 [X(H10O5)] 0.3189302 -0.2064892 0.0617905 -0.000000977 -0.000003765 0.000004873 -0.000000070 0.000003532 -0.000004309 -0.000009393 0.000009903 -0.000000405 -0.000012969 -0.000004813 0.000004273 0.000010132 -0.000005453 0.000051325 -0.000002200 0.000016500 -0.000029179 0.000009753 0.000023772 -0.000011314 -0.000004398 -0.000008783 0.000007554 -0.000003874 -0.000012815 -0.000010828 0.000002999 -0.000015021 -0.000002948 0.000009104 -0.000020967 -0.000027639 0.000010869 0.000017241 0.000017120 -0.000020693 -0.000003178 -0.000004479 0.000007912 0.000013242 0.000003903 0.000003805 -0.000009395 0.000002054 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2906,.7652,2.1529;.0618,.3717,2.9558;-.8328,.0652,1.7174;-1.2427,-1.3652,-.0102;-.4269,-1.6235,-1.5031;.0298,-2.4573,-1.6439;1.3065,.4333,-1.8947;2.2132,.3766,-2.2075;.2241,-.9125,-1.7071;1.3217,1.0278,-1.1074;-1.6767,-1.1555,.8505;-2.6107,-1.0371,.6562;1.2889,1.9808,.3257;.7489,1.5557,1.0336;.9745,2.8873,.2643; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF19 gas EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2906,.7652,2.1529;.0618,.3717,2.9558;-.8328,.0652,1.7174;-1.2427,-1.3652,-.0102;-.4269,-1.6235,-1.5031;.0298,-2.4573,-1.6439;1.3065,.4333,-1.8947;2.2132,.3766,-2.2075;.2241,-.9125,-1.7071;1.3217,1.0278,-1.1074;-1.6767,-1.1555,.8505;-2.6107,-1.0371,.6562;1.2889,1.9808,.3257;.7489,1.5557,1.0336;.9745,2.8873,.2643; Optimization 5H2O-solo/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9611 0.9867 1.72 1.7187 1.7207 0.9865 0.961 0.9854 0.9608 1.7373 0.9866 1.7214 0.9613 0.9866 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 106.2525 120.6778 111.7733 118.8595 112.6118 106.3626 125.2689 106.3091 112.9634 112.0208 119.4418 106.102 111.6672 118.3628 105.8444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 9 10 14 3 4 9 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.1927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9545 173.3468 176.1754 175.5478 178.9163 179.4529 181.3741 178.9734 177.1248 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 15 -114.9057 121.0018 17.3382 -106.7543 111.1462 -120.4512 -14.4574 113.9453 136.5273 5.2179 5.5813 -125.7281 110.7974 -118.2657 -13.9115 117.0254 -133.8339 103.4779 6.3712 -116.3171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00061 0.00119 0.00165 0.00253 0.00328 0.00417 0.00776 0.00842 0.01024 0.01202 0.01466 0.01593 0.01680 0.01779 0.02020 0.02109 0.02210 0.02363 0.02368 0.02395 0.02537 0.02654 0.02702 0.06911 0.07185 0.07223 0.07356 0.07860 0.43978 0.44116 0.45146 0.45821 0.46157 0.54202 0.54249 0.54302 0.54324 0.54435 Angle between quadratic step and forces= 73.35 degrees. 1 2 3 0.01634017 0.00019442 0.00000001 0.00017662 0.00002516 0.00002516 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.81629 1.86463 3.25029 3.24781 3.25170 1.86424 1.81608 1.86216 1.81557 3.28293 1.86450 3.25291 1.81659 1.86447 1.81682 1.85446 2.10622 1.95081 2.07449 1.96545 1.85638 2.18636 1.85544 1.97158 1.95513 2.08465 1.85183 1.94896 2.06582 1.84733 3.05769 3.07098 3.02547 3.07484 3.06389 3.12268 3.13204 3.16558 3.12367 3.09141 -2.00548 2.11188 0.30261 -1.86321 1.93987 -2.10227 -0.25233 1.98872 2.38285 0.09107 0.09741 -2.19437 1.93378 -2.06413 -0.24280 2.04248 -2.33584 1.80603 0.11120 -2.03012 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 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 0.00006 -0.00020 0.00001 -0.00021 -0.00015 -0.00010 0.00004 0.00006 0.00092 -0.00000 -0.00046 0.00002 -0.00002 -0.00005 0.00004 -0.00083 -0.00097 0.00938 0.00442 0.00067 -0.00425 -0.00102 -0.00496 0.00008 -0.00555 -0.00040 0.00294 0.00161 0.00055 0.00048 -0.00062 0.00057 0.00158 -0.00108 0.00257 -0.00394 0.00038 -0.00161 0.00230 -0.00535 0.00016 -0.00633 -0.00082 -0.00715 -0.00238 -0.00485 -0.00008 -0.04314 -0.02903 -0.06070 -0.04659 0.03679 0.02791 0.02198 0.01309 0.03279 0.02746 0.01977 0.01443 -0.00000 0.00007 -0.00019 0.00001 -0.00021 -0.00015 -0.00010 0.00003 0.00006 0.00092 -0.00000 -0.00046 0.00002 -0.00002 -0.00005 0.00004 -0.00083 -0.00098 0.00937 0.00432 0.00058 -0.00428 -0.00105 -0.00504 0.00006 -0.00556 -0.00039 0.00292 0.00161 0.00055 0.00047 -0.00066 0.00052 0.00154 -0.00109 0.00259 -0.00393 0.00036 -0.00165 0.00229 -0.00535 0.00016 -0.00632 -0.00081 -0.00715 -0.00238 -0.00485 -0.00008 -0.04314 -0.02903 -0.06068 -0.04657 0.03683 0.02794 0.02197 0.01308 0.03280 0.02745 0.01978 0.01444 1.81629 1.86469 3.25010 3.24782 3.25149 1.86408 1.81598 1.86219 1.81563 3.28385 1.86449 3.25244 1.81661 1.86445 1.81677 1.85450 2.10540 1.94983 2.08386 1.96977 1.85696 2.18208 1.85439 1.96655 1.95520 2.07910 1.85144 1.95188 2.06743 1.84788 3.05816 3.07032 3.02599 3.07638 3.06279 3.12527 3.12812 3.16594 3.12203 3.09370 -2.01083 2.11204 0.29629 -1.86402 1.93272 -2.10465 -0.25718 1.98864 2.33971 0.06204 0.03673 -2.24094 1.97061 -2.03619 -0.22083 2.05556 -2.30305 1.83348 0.13098 -2.01568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000008 0.060037 0.016338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.121117e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9130382360 15 15 15 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) -0.0094971062 0.000000 0.961140 0.000000 0.986717 1.558284 0.000000 3.181769 3.676439 2.280009 0.000000 4.369255 4.909397 3.658938 1.720727 0.000000 4.990183 5.400169 4.290090 2.341114 0.961031 0.000000 4.363945 5.008127 4.214212 3.644790 2.718247 3.169938 0.000000 5.043058 5.593592 4.977893 4.450253 3.386272 3.621548 0.960758 0.000000 4.240139 4.839304 3.714823 2.288192 0.985412 1.558265 1.737253 2.422520 0.000000 3.646640 4.304415 3.680754 3.675072 3.200575 3.755321 0.986649 1.558502 2.308458 0.000000 2.703066 3.128531 1.718666 0.986512 2.705647 3.290723 4.354400 5.179795 3.195888 4.194170 0.000000 3.297146 3.796815 2.345657 1.556708 3.126603 3.778874 4.900487 5.785310 3.692862 4.778960 0.961299 0.000000 2.703936 3.318535 3.179321 4.209194 4.390860 5.016073 2.706518 3.137608 3.692848 1.721365 4.348238 4.942116 0.000000 1.719979 2.359876 2.278374 3.686098 4.233749 4.877469 3.185224 3.746831 3.725402 2.278301 3.642527 4.260551 0.986633 0.000000 3.109727 3.795430 3.652631 4.803560 5.043280 5.753044 3.285345 3.734635 4.345967 2.336621 4.869977 5.329926 0.961417 1.554263 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0954,-.9213,.2011;-2.5074,-1.2723,.9953;-1.281,-1.4582,.0521;.9858,-1.6626,-.0822;2.2521,-.507,.0661;2.8428,-.5607,.8223;1.1566,1.978,-.0494;1.3678,2.7318,.5076;1.9232,.4214,.0362;.172,1.9212,-.0771;.2155,-2.2715,-.1773;.3651,-2.7662,-.9879;-1.536,1.7075,-.0954;-1.7865,.7634,.044;-2.0242,1.9968,-.8714; 2.0619955 2.0491725 1.0495283 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= 170 RedAO= T EigKep= 9.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846095999 -382.366846096 1 3.811494256089e+02 -1.312612335875e+03 3.451925230403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.22D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.65D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.17D-03 1.30D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.23D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.62D-08 1.84D-05. 24 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.58D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.10D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 252 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.045 0.133 46.894 0.641 0.112 37.321 51.311 0.206 51.427 1.211 0.450 46.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1631.800S Fri Apr 21 23:19:24 2023 -19.12472 -19.12351 -19.12324 -19.12299 -19.12246 -1.02564 -1.01664 -1.01580 -1.00092 -0.99998 -0.54495 -0.54005 -0.53802 -0.53413 -0.53266 -0.43302 -0.43023 -0.38855 -0.38686 -0.35906 -0.32621 -0.32203 -0.32098 -0.32026 -0.31518 0.00575 0.03658 0.03845 0.06567 0.06737 0.11460 0.12292 0.12701 0.12919 0.14400 0.14961 0.16044 0.17320 0.18717 0.20401 0.20561 0.21176 0.22782 0.23639 0.24428 0.24984 0.27672 0.28229 0.29004 0.29543 0.29867 0.30924 0.33026 0.34925 0.37120 0.48613 0.48931 0.49586 0.50875 0.51235 0.56639 0.59185 0.59476 0.62636 0.63240 0.89009 0.93763 0.94693 0.95745 0.97117 0.98624 1.02617 1.02934 1.03220 1.03775 1.07302 1.07662 1.07775 1.08349 1.11741 1.23906 1.25878 1.26886 1.28754 1.29440 1.29717 1.30116 1.32563 1.35660 1.36026 1.36676 1.39343 1.41469 1.42598 1.45406 1.54147 1.58375 1.59798 1.61347 1.61937 1.70375 1.74803 1.76191 1.77831 1.80588 2.01705 2.02415 2.02680 2.02769 2.03311 2.30687 2.30815 2.31538 2.31638 2.32806 2.45953 2.49090 2.49512 2.50106 2.50791 2.67763 2.68322 2.70035 2.73398 2.73771 3.10255 3.10867 3.11254 3.11623 3.12233 3.13693 3.13973 3.17917 3.18398 3.20342 3.29679 3.30607 3.31298 3.31369 3.32191 3.65107 3.68825 3.70610 3.72614 3.74743 3.88280 3.88856 3.89489 3.90691 3.91176 4.95066 4.97078 4.97510 4.97786 4.98786 5.37705 5.38184 5.38832 5.39253 5.40480 5.65065 5.65630 5.65946 5.67039 5.67565 49.85568 49.85929 49.90846 49.91065 49.92348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701225 0.268857 0.431775 0.432232 -0.700162 0.266683 -0.705824 0.271017 0.436792 0.430722 -0.700810 0.268743 -0.693104 0.428312 0.265992 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000593 0.003314 -0.004086 0.000164 0.001200 -0.00000 5.50805239e-02 8.33934707e-02 3.71730972e-01 4.70454445e+01 1.33287636e-01 4.68937912e+01 6.40653334e-01 1.11931884e-01 3.73206595e+01 -1.3805 -0.0010 -0.0010 -0.0008 3.4073 4.4787 26.7148 47.1954 70.9806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7132 47.1948 70.9805 75.3184 186.5279 188.6445 202.8219 234.5052 246.3518 249.7450 275.4882 309.0380 313.2708 315.3703 429.0723 447.4449 473.8074 488.0901 553.5736 749.8080 836.4338 896.8099 919.9019 1027.2945 1641.3961 1652.2627 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0.147602e+01 0.169092 0.389348 9 0.143798e+01 0.157754 0.363242 10 0.142783e+01 0.154676 0.356154 11 0.135986e+01 0.133495 0.307383 12 0.129045e+01 0.110741 0.254990 13 0.128291e+01 0.108198 0.249134 14 0.127927e+01 0.106961 0.246287 15 0.114431e+01 0.058545 0.134806 16 0.113047e+01 0.053260 0.122636 17 0.111312e+01 0.046543 0.107170 18 0.110480e+01 0.043284 0.099664 19 0.107430e+01 0.031124 0.071665 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412133e+06 5.615038 12.929102 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1400 0.2120 0.9448 0.9784 -30.2920 -29.0986 -30.0115 0.6764 4.4560 1.5843 -0.4913 0.7021 -0.2108 0.6764 4.4560 1.5843 3.3434 10.0435 0.3906 3.9294 1.1251 19.1372 -2.9988 -4.5204 -7.4685 15.8727 -532.6670 -509.4213 -39.8801 -3.0040 30.3493 19.2071 45.4827 2.7180 1.1520 -171.6643 -80.9212 -83.1045 -28.5362 16.8838 -2.7173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668461 1.775E-9 1.387E-5 0.1238075 0.1363357 -382.2305104 -382.2295662 -382.2814459 0.9324661,1.2843471,-2.2168133,-1.3443146,-2.5293397,0.9537207 C01 [X(H10O5)] 0.3189302 -0.2064891 0.0617902 -0.8075674 -0.2038412 0.059033 -0.1999167 -0.712436 -0.1643709 0.0602183 -0.1153928 -0.7880932 0.3000914 -0.0188813 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0.2526601 -0.6611089 -0.2214147 0.07395 -0.1775422 -0.6949384 -0.010287 0.092369 0.0062277 -0.9476228 0.4680365 0.2238546 -0.216446 0.2324222 0.438793 -0.2595912 -0.2349562 -0.2466991 0.5979618 0.2843866 0.0971845 0.0333828 0.0512824 0.2338291 -0.0006837 0.0392063 -0.0338717 0.281203 42.0596684|3.6611483|44.0094028|-3.1102788|2.4295155|45.190824 -0.000000977 -0.000003777 0.000004873 -0.000000076 0.000003536 -0.000004319 -0.000009387 0.000009914 -0.000000397 -0.000012954 -0.000004814 0.000004253 0.000010148 -0.000005438 0.000051340 -0.000002201 0.000016506 -0.000029181 0.000009759 0.000023761 -0.000011340 -0.000004406 -0.000008784 0.000007555 -0.000003895 -0.000012835 -0.000010831 0.000002999 -0.000015006 -0.000002921 0.000009127 -0.000020977 -0.000027619 0.000010837 0.000017249 0.000017113 -0.000020680 -0.000003165 -0.000004495 0.000007896 0.000013228 0.000003918 0.000003809 -0.000009397 0.000002051 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2906,.7652,2.1529;.0618,.3717,2.9558;-.8328,.0652,1.7174;-1.2427,-1.3652,-.0102;-.4269,-1.6235,-1.5031;.0298,-2.4573,-1.6439;1.3065,.4333,-1.8947;2.2132,.3766,-2.2075;.2241,-.9125,-1.7071;1.3217,1.0278,-1.1074;-1.6767,-1.1555,.8505;-2.6107,-1.0371,.6562;1.2889,1.9808,.3257;.7489,1.5557,1.0336;.9745,2.8873,.2643; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2906,.7652,2.1529;.0618,.3717,2.9558;-.8328,.0652,1.7174;-1.2427,-1.3652,-.0102;-.4269,-1.6235,-1.5031;.0298,-2.4573,-1.6439;1.3065,.4333,-1.8947;2.2132,.3766,-2.2075;.2241,-.9125,-1.7071;1.3217,1.0278,-1.1074;-1.6767,-1.1555,.8505;-2.6107,-1.0371,.6562;1.2889,1.9808,.3257;.7489,1.5557,1.0336;.9745,2.8873,.2643; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9130382360 15 15 15 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) -0.0094971062 0.000000 0.961140 0.000000 0.986717 1.558284 0.000000 3.181769 3.676439 2.280009 0.000000 4.369255 4.909397 3.658938 1.720727 0.000000 4.990183 5.400169 4.290090 2.341114 0.961031 0.000000 4.363945 5.008127 4.214212 3.644790 2.718247 3.169938 0.000000 5.043058 5.593592 4.977893 4.450253 3.386272 3.621548 0.960758 0.000000 4.240139 4.839304 3.714823 2.288192 0.985412 1.558265 1.737253 2.422520 0.000000 3.646640 4.304415 3.680754 3.675072 3.200575 3.755321 0.986649 1.558502 2.308458 0.000000 2.703066 3.128531 1.718666 0.986512 2.705647 3.290723 4.354400 5.179795 3.195888 4.194170 0.000000 3.297146 3.796815 2.345657 1.556708 3.126603 3.778874 4.900487 5.785310 3.692862 4.778960 0.961299 0.000000 2.703936 3.318535 3.179321 4.209194 4.390860 5.016073 2.706518 3.137608 3.692848 1.721365 4.348238 4.942116 0.000000 1.719979 2.359876 2.278374 3.686098 4.233749 4.877469 3.185224 3.746831 3.725402 2.278301 3.642527 4.260551 0.986633 0.000000 3.109727 3.795430 3.652631 4.803560 5.043280 5.753044 3.285345 3.734635 4.345967 2.336621 4.869977 5.329926 0.961417 1.554263 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0954,-.9213,.2011;-2.5074,-1.2723,.9953;-1.281,-1.4582,.0521;.9858,-1.6626,-.0822;2.2521,-.507,.0661;2.8428,-.5607,.8223;1.1566,1.978,-.0494;1.3678,2.7318,.5076;1.9232,.4214,.0362;.172,1.9212,-.0771;.2155,-2.2715,-.1773;.3651,-2.7662,-.9879;-1.536,1.7075,-.0954;-1.7865,.7634,.044;-2.0242,1.9968,-.8714; 2.0619955 2.0491725 1.0495283 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= 170 RedAO= T EigKep= 9.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846095997 -382.366846096 1 3.811494231123e+02 -1.312612335191e+03 3.451925248532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT33.900S Fri Apr 21 23:19:33 2023 -19.12472 -19.12351 -19.12324 -19.12299 -19.12246 -1.02564 -1.01664 -1.01580 -1.00092 -0.99998 -0.54495 -0.54005 -0.53802 -0.53413 -0.53266 -0.43302 -0.43023 -0.38855 -0.38686 -0.35906 -0.32621 -0.32203 -0.32098 -0.32026 -0.31518 0.00575 0.03658 0.03845 0.06567 0.06737 0.11460 0.12292 0.12701 0.12919 0.14400 0.14961 0.16044 0.17320 0.18717 0.20401 0.20561 0.21176 0.22782 0.23639 0.24428 0.24984 0.27672 0.28229 0.29004 0.29543 0.29867 0.30924 0.33026 0.34925 0.37120 0.48613 0.48931 0.49586 0.50875 0.51235 0.56639 0.59185 0.59476 0.62636 0.63240 0.89009 0.93763 0.94693 0.95745 0.97117 0.98624 1.02617 1.02934 1.03220 1.03775 1.07302 1.07662 1.07775 1.08349 1.11741 1.23906 1.25878 1.26886 1.28754 1.29440 1.29717 1.30116 1.32563 1.35660 1.36026 1.36676 1.39343 1.41469 1.42598 1.45406 1.54147 1.58375 1.59798 1.61347 1.61937 1.70375 1.74803 1.76191 1.77831 1.80588 2.01705 2.02415 2.02680 2.02769 2.03311 2.30687 2.30815 2.31538 2.31638 2.32806 2.45953 2.49090 2.49512 2.50106 2.50791 2.67763 2.68322 2.70035 2.73398 2.73771 3.10255 3.10867 3.11254 3.11623 3.12233 3.13693 3.13973 3.17917 3.18398 3.20342 3.29679 3.30607 3.31298 3.31369 3.32191 3.65107 3.68825 3.70610 3.72614 3.74743 3.88280 3.88856 3.89489 3.90691 3.91176 4.95066 4.97078 4.97510 4.97786 4.98786 5.37705 5.38184 5.38832 5.39253 5.40480 5.65065 5.65630 5.65946 5.67039 5.67565 49.85568 49.85929 49.90846 49.91065 49.92348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701225 0.268857 0.431775 0.432232 -0.700162 0.266683 -0.705824 0.271017 0.436792 0.430722 -0.700810 0.268743 -0.693104 0.428312 0.265992 -0.00000 0.1400 0.2120 0.9448 0.9784 -30.2920 -29.0986 -30.0115 0.6764 4.4560 1.5843 -0.4913 0.7021 -0.2108 0.6764 4.4560 1.5843 3.3434 10.0435 0.3906 3.9294 1.1251 19.1372 -2.9988 -4.5204 -7.4685 15.8727 -532.6670 -509.4214 -39.8801 -3.0040 30.3493 19.2071 45.4827 2.7180 1.1520 -171.6643 -80.9212 -83.1045 -28.5362 16.8838 -2.7172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-solo/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668461 RMSD=1.966e-09 Dipole=0.3189304,-0.2064893,0.0617905 Quadrupole=0.9324662,1.2843469,-2.216813,-1.3443145,-2.5293402,0.9537189 PG=C01 [X(H10O5)] 0 -0.2905860356 0.7651564983 2.1528547103 0 0.0618473386 0.3717340356 2.955849317 0 -0.8328064827 0.0651959298 1.7173516344 0 -1.242684644 -1.365158179 -0.010226504 0 -0.4269189028 -1.6235224314 -1.5031010519 0 0.0298203746 -2.4572797789 -1.6438772227 0 1.3065453317 0.4333157816 -1.8947457291 0 2.2132091812 0.3765837468 -2.2074721567 0 0.2240851725 -0.9124654409 -1.7071292909 0 1.3216977586 1.0277928599 -1.1074438911 0 -1.6767445159 -1.1555216156 0.8504999721 0 -2.6107348515 -1.0371225867 0.6562340312 0 1.2889325042 1.9807956255 0.3256678198 0 0.748912842 1.5556922771 1.0335593098 0 0.9744756689 2.8872567631 0.2642804301 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2906,.7652,2.1529;.0618,.3717,2.9558;-.8328,.0652,1.7174;-1.2427,-1.3652,-.0102;-.4269,-1.6235,-1.5031;.0298,-2.4573,-1.6439;1.3065,.4333,-1.8947;2.2132,.3766,-2.2075;.2241,-.9125,-1.7071;1.3217,1.0278,-1.1074;-1.6767,-1.1555,.8505;-2.6107,-1.0371,.6562;1.2889,1.9808,.3257;.7489,1.5557,1.0336;.9745,2.8873,.2643; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9130382360 15 15 15 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) -0.0094971062 0.000000 0.961140 0.000000 0.986717 1.558284 0.000000 3.181769 3.676439 2.280009 0.000000 4.369255 4.909397 3.658938 1.720727 0.000000 4.990183 5.400169 4.290090 2.341114 0.961031 0.000000 4.363945 5.008127 4.214212 3.644790 2.718247 3.169938 0.000000 5.043058 5.593592 4.977893 4.450253 3.386272 3.621548 0.960758 0.000000 4.240139 4.839304 3.714823 2.288192 0.985412 1.558265 1.737253 2.422520 0.000000 3.646640 4.304415 3.680754 3.675072 3.200575 3.755321 0.986649 1.558502 2.308458 0.000000 2.703066 3.128531 1.718666 0.986512 2.705647 3.290723 4.354400 5.179795 3.195888 4.194170 0.000000 3.297146 3.796815 2.345657 1.556708 3.126603 3.778874 4.900487 5.785310 3.692862 4.778960 0.961299 0.000000 2.703936 3.318535 3.179321 4.209194 4.390860 5.016073 2.706518 3.137608 3.692848 1.721365 4.348238 4.942116 0.000000 1.719979 2.359876 2.278374 3.686098 4.233749 4.877469 3.185224 3.746831 3.725402 2.278301 3.642527 4.260551 0.986633 0.000000 3.109727 3.795430 3.652631 4.803560 5.043280 5.753044 3.285345 3.734635 4.345967 2.336621 4.869977 5.329926 0.961417 1.554263 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0954,-.9213,.2011;-2.5074,-1.2723,.9953;-1.281,-1.4582,.0521;.9858,-1.6626,-.0822;2.2521,-.507,.0661;2.8428,-.5607,.8223;1.1566,1.978,-.0494;1.3678,2.7318,.5076;1.9232,.4214,.0362;.172,1.9212,-.0771;.2155,-2.2715,-.1773;.3651,-2.7662,-.9879;-1.536,1.7075,-.0954;-1.7865,.7634,.044;-2.0242,1.9968,-.8714; 2.0619955 2.0491725 1.0495283 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= 170 RedAO= T EigKep= 9.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846095997 -382.366846096 1 3.811494231123e+02 -1.312612335191e+03 3.451925248532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 7.7140 160.73 0.0289 0.000 25 26 0.66347 25 27 -0.18990 -382.083361156 2 Singlet-A 7.8930 157.08 0.0347 0.000 23 26 -0.20319 23 28 -0.10241 24 26 0.61317 24 27 0.10861 24 28 0.12799 3 Singlet-A 7.9072 156.80 0.0660 0.000 22 28 -0.11151 23 26 0.62447 23 27 0.11718 24 26 0.20496 4 Singlet-A 7.9191 156.56 0.0437 0.000 22 26 0.64723 22 27 0.14469 23 28 -0.12575 5 Singlet-A 8.0111 154.77 0.1104 0.000 21 26 0.63112 21 27 -0.16718 25 28 -0.17223 25 30 -0.10673 6 Singlet-A 8.6450 143.42 0.0022 0.000 21 30 0.13571 25 26 0.22637 25 27 0.60850 25 28 -0.15006 7 Singlet-A 8.6865 142.73 0.0037 0.000 20 26 -0.25771 21 26 0.19093 21 27 0.18294 22 27 0.10303 23 27 -0.10750 23 28 -0.12718 24 28 0.10423 25 27 0.12349 25 28 0.46552 25 30 0.16510 8 Singlet-A 8.7561 141.60 0.0052 0.000 22 26 0.13661 22 27 -0.27044 22 29 0.14882 23 27 0.19735 23 29 -0.11726 24 26 -0.20658 24 27 0.45969 24 29 -0.12137 25 28 0.12380 9 Singlet-A 8.7655 141.45 0.0050 0.000 21 26 -0.17630 22 26 -0.11768 22 27 0.16680 23 27 -0.21620 23 28 -0.27477 24 26 -0.11906 24 27 0.18203 24 28 0.33174 24 29 0.12153 24 30 -0.14254 25 28 -0.22677 25 30 -0.12308 10 Singlet-A 8.7929 141.01 0.0040 0.000 22 26 0.12157 22 28 0.34144 22 29 -0.15919 23 26 0.21640 23 27 -0.20213 23 28 0.35003 23 29 -0.18869 24 28 0.23593 25 28 0.10290 11 Singlet-A 8.9150 139.07 0.0045 0.000 20 26 0.27621 21 28 0.10601 22 27 0.17034 22 28 0.17193 23 27 0.42839 23 28 -0.17204 24 27 -0.23101 24 28 0.22321 12 Singlet-A 8.9338 138.78 0.0226 0.000 20 26 0.20051 21 27 -0.28512 22 27 0.38853 24 27 0.26413 24 28 -0.24289 25 28 0.22502 13 Singlet-A 8.9547 138.46 0.0053 0.000 20 26 -0.13457 21 27 0.32425 22 27 0.34976 23 27 0.24319 23 28 0.27954 24 27 0.21826 25 28 -0.18987 14 Singlet-A 8.9755 138.14 0.0038 0.000 20 26 0.11959 21 27 0.30672 22 28 0.37490 23 27 -0.15537 23 28 -0.23475 24 28 -0.33777 25 28 -0.10576 15 Singlet-A 9.0272 137.35 0.0137 0.000 20 26 0.38072 21 27 0.19891 21 28 0.32737 22 28 -0.33465 23 27 -0.17768 16 Singlet-A 9.0720 136.67 0.0078 0.000 20 26 -0.31698 21 27 -0.13406 21 28 0.54857 21 30 0.10746 25 27 -0.12903 17 Singlet-A 9.4643 131.00 0.0156 0.000 20 27 0.12548 21 27 -0.24535 24 29 -0.14424 25 28 -0.15276 25 29 0.17463 25 30 0.53642 18 Singlet-A 9.4975 130.54 0.0015 0.000 22 27 -0.17645 22 29 -0.20741 22 30 0.12396 23 27 0.10281 23 29 0.33030 24 27 0.14116 24 29 0.39144 24 30 -0.17785 25 29 0.11732 25 30 0.16876 19 Singlet-A 9.5198 130.24 0.0143 0.000 19 26 0.13013 20 28 0.12456 22 28 0.19348 22 29 0.38110 23 28 0.13437 23 29 0.39949 24 28 0.14069 24 30 0.20753 20 Singlet-A 9.5461 129.88 0.0025 0.000 22 29 0.36431 22 30 -0.18955 23 28 0.18940 23 30 0.30926 24 27 -0.13325 24 28 -0.11215 24 29 0.13849 24 30 -0.29823 25 29 0.15972 PT1615.100S Fri Apr 21 23:26:18 2023 -19.12472 -19.12351 -19.12324 -19.12299 -19.12246 -1.02564 -1.01664 -1.01580 -1.00092 -0.99998 -0.54495 -0.54005 -0.53802 -0.53413 -0.53266 -0.43302 -0.43023 -0.38855 -0.38686 -0.35906 -0.32621 -0.32203 -0.32098 -0.32026 -0.31518 0.00575 0.03658 0.03845 0.06567 0.06737 0.11460 0.12292 0.12701 0.12919 0.14400 0.14961 0.16044 0.17320 0.18717 0.20401 0.20561 0.21176 0.22782 0.23639 0.24428 0.24984 0.27672 0.28229 0.29004 0.29543 0.29867 0.30924 0.33026 0.34925 0.37120 0.48613 0.48931 0.49586 0.50875 0.51235 0.56639 0.59185 0.59476 0.62636 0.63240 0.89009 0.93763 0.94693 0.95745 0.97117 0.98624 1.02617 1.02934 1.03220 1.03775 1.07302 1.07662 1.07775 1.08349 1.11741 1.23906 1.25878 1.26886 1.28754 1.29440 1.29717 1.30116 1.32563 1.35660 1.36026 1.36676 1.39343 1.41469 1.42598 1.45406 1.54147 1.58375 1.59798 1.61347 1.61937 1.70375 1.74803 1.76191 1.77831 1.80588 2.01705 2.02415 2.02680 2.02769 2.03311 2.30687 2.30815 2.31538 2.31638 2.32806 2.45953 2.49090 2.49512 2.50106 2.50791 2.67763 2.68322 2.70035 2.73398 2.73771 3.10255 3.10867 3.11254 3.11623 3.12233 3.13693 3.13973 3.17917 3.18398 3.20342 3.29679 3.30607 3.31298 3.31369 3.32191 3.65107 3.68825 3.70610 3.72614 3.74743 3.88280 3.88856 3.89489 3.90691 3.91176 4.95066 4.97078 4.97510 4.97786 4.98786 5.37705 5.38184 5.38832 5.39253 5.40480 5.65065 5.65630 5.65946 5.67039 5.67565 49.85568 49.85929 49.90846 49.91065 49.92348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701225 0.268857 0.431775 0.432232 -0.700162 0.266683 -0.705824 0.271017 0.436792 0.430722 -0.700810 0.268743 -0.693104 0.428312 0.265992 0.00000 0.1400 0.2120 0.9448 0.9784 -30.2920 -29.0986 -30.0115 0.6764 4.4560 1.5843 -0.4913 0.7021 -0.2108 0.6764 4.4560 1.5843 3.3434 10.0435 0.3906 3.9294 1.1251 19.1372 -2.9988 -4.5204 -7.4685 15.8727 -532.6670 -509.4214 -39.8801 -3.0040 30.3493 19.2071 45.4827 2.7180 1.1520 -171.6643 -80.9212 -83.1045 -28.5362 16.8838 -2.7172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668461 RMSD=1.966e-09 PG=C01 [X(H10O5)] 0 -0.2905860356 0.7651564983 2.1528547103 0 0.0618473386 0.3717340356 2.955849317 0 -0.8328064827 0.0651959298 1.7173516344 0 -1.242684644 -1.365158179 -0.010226504 0 -0.4269189028 -1.6235224314 -1.5031010519 0 0.0298203746 -2.4572797789 -1.6438772227 0 1.3065453317 0.4333157816 -1.8947457291 0 2.2132091812 0.3765837468 -2.2074721567 0 0.2240851725 -0.9124654409 -1.7071292909 0 1.3216977586 1.0277928599 -1.1074438911 0 -1.6767445159 -1.1555216156 0.8504999721 0 -2.6107348515 -1.0371225867 0.6562340312 0 1.2889325042 1.9807956255 0.3256678198 0 0.748912842 1.5556922771 1.0335593098 0 0.9744756689 2.8872567631 0.2642804301 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2906,.7652,2.1529;.0618,.3717,2.9558;-.8328,.0652,1.7174;-1.2427,-1.3652,-.0102;-.4269,-1.6235,-1.5031;.0298,-2.4573,-1.6439;1.3065,.4333,-1.8947;2.2132,.3766,-2.2075;.2241,-.9125,-1.7071;1.3217,1.0278,-1.1074;-1.6767,-1.1555,.8505;-2.6107,-1.0371,.6562;1.2889,1.9808,.3257;.7489,1.5557,1.0336;.9745,2.8873,.2643; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF19 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.9130382360 15 15 15 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) -0.0094971062 0.000000 0.961140 0.000000 0.986717 1.558284 0.000000 3.181769 3.676439 2.280009 0.000000 4.369255 4.909397 3.658938 1.720727 0.000000 4.990183 5.400169 4.290090 2.341114 0.961031 0.000000 4.363945 5.008127 4.214212 3.644790 2.718247 3.169938 0.000000 5.043058 5.593592 4.977893 4.450253 3.386272 3.621548 0.960758 0.000000 4.240139 4.839304 3.714823 2.288192 0.985412 1.558265 1.737253 2.422520 0.000000 3.646640 4.304415 3.680754 3.675072 3.200575 3.755321 0.986649 1.558502 2.308458 0.000000 2.703066 3.128531 1.718666 0.986512 2.705647 3.290723 4.354400 5.179795 3.195888 4.194170 0.000000 3.297146 3.796815 2.345657 1.556708 3.126603 3.778874 4.900487 5.785310 3.692862 4.778960 0.961299 0.000000 2.703936 3.318535 3.179321 4.209194 4.390860 5.016073 2.706518 3.137608 3.692848 1.721365 4.348238 4.942116 0.000000 1.719979 2.359876 2.278374 3.686098 4.233749 4.877469 3.185224 3.746831 3.725402 2.278301 3.642527 4.260551 0.986633 0.000000 3.109727 3.795430 3.652631 4.803560 5.043280 5.753044 3.285345 3.734635 4.345967 2.336621 4.869977 5.329926 0.961417 1.554263 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0954,-.9213,.2011;-2.5074,-1.2723,.9953;-1.281,-1.4582,.0521;.9858,-1.6626,-.0822;2.2521,-.507,.0661;2.8428,-.5607,.8223;1.1566,1.978,-.0494;1.3678,2.7318,.5076;1.9232,.4214,.0362;.172,1.9212,-.0771;.2155,-2.2715,-.1773;.3651,-2.7662,-.9879;-1.536,1.7075,-.0954;-1.7865,.7634,.044;-2.0242,1.9968,-.8714; 2.0619955 2.0491725 1.0495283 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= 285 RedAO= T EigKep= 6.07D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.370956265954 -382.382454512036 -0.011498246081 -382.382522233967 -0.000067721931 -382.382556477588 -0.000034243621 -382.382566602409 -0.000010124821 -382.382566661524 -0.000000059115 -382.382566663621 -0.000000002097 -382.382566664570 -0.000000000948 -382.382566664616 -0.000000000046 -382.382566665 9 3.811079487930e+02 -1.312645250613e+03 3.452511940260e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT374.900S Fri Apr 21 23:28:10 2023 -19.12413 -19.12293 -19.12259 -19.12238 -19.12174 -1.02392 -1.01490 -1.01402 -0.99907 -0.99812 -0.54306 -0.53818 -0.53614 -0.53239 -0.53084 -0.43273 -0.42990 -0.38851 -0.38680 -0.35943 -0.32610 -0.32187 -0.32105 -0.32035 -0.31530 0.00473 0.03542 0.03732 0.06429 0.06643 0.11427 0.12359 0.12671 0.12865 0.14260 0.14843 0.15934 0.17189 0.18599 0.20080 0.20366 0.20671 0.22520 0.23487 0.24253 0.24790 0.26934 0.27448 0.28782 0.29234 0.29538 0.30381 0.32308 0.34346 0.36322 0.46504 0.47194 0.47680 0.48935 0.49346 0.52608 0.55779 0.56127 0.57635 0.58688 0.58785 0.60667 0.61438 0.63589 0.66408 0.69565 0.69976 0.71526 0.76757 0.77878 0.79022 0.80209 0.81248 0.82036 0.83664 0.84820 0.85231 0.86780 0.87014 0.89096 0.91267 0.93167 0.94148 0.94444 0.95491 1.00189 1.01404 1.02845 1.03435 1.05291 1.08021 1.08679 1.09993 1.11614 1.12208 1.13316 1.13506 1.14649 1.14889 1.15935 1.18198 1.19199 1.19438 1.20467 1.25203 1.26472 1.28141 1.29497 1.30886 1.33150 1.36220 1.38425 1.44081 1.47872 1.48801 1.49614 1.51998 1.55851 1.56502 1.58002 1.59067 1.60386 1.65019 1.67848 1.70613 1.75653 1.80789 1.86742 1.88405 1.89295 2.16735 2.17623 2.18613 2.20805 2.21355 2.67910 2.69717 2.70247 2.72717 2.75053 2.76615 2.77280 2.83081 2.83967 2.87707 3.02779 3.11299 3.13177 3.14048 3.15251 3.16374 3.16508 3.20639 3.28539 3.29020 3.31350 3.32630 3.33116 3.33691 3.35417 3.39003 3.40894 3.41740 3.42364 3.43036 3.51437 3.51699 3.53417 3.53891 3.54956 3.75872 3.77085 3.79278 3.79834 3.82495 3.98110 3.99209 3.99672 4.01408 4.01718 4.12449 4.14656 4.18902 4.21171 4.25658 4.27596 4.28290 4.30641 4.31877 4.34970 4.63172 4.63926 4.64744 4.64947 4.65463 4.81227 4.82342 4.84413 4.84517 4.87811 5.08105 5.08939 5.10257 5.11111 5.11275 5.12207 5.14605 5.17410 5.19210 5.20145 5.25190 5.25740 5.26505 5.26879 5.27772 5.37828 5.38801 5.39071 5.41790 5.42846 5.46499 5.48134 5.48629 5.50167 5.50924 5.54497 5.57771 5.58299 5.58688 5.59163 5.59659 5.61908 5.63022 5.70386 5.70720 5.78169 5.78420 5.79938 5.85693 5.86803 6.92331 6.93094 6.97549 6.99109 7.00271 7.00350 7.00928 7.04741 7.06258 7.09058 14.36606 14.37180 14.37575 14.37934 14.38104 14.39201 14.40544 14.40980 14.41963 14.42446 14.43627 14.43772 14.44612 14.45493 14.46982 14.65427 14.65643 14.65781 14.66410 14.67007 15.06343 15.06557 15.06742 15.06906 15.07807 49.98977 49.99958 50.01278 50.01723 50.01839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.710146 0.229772 0.480385 0.481471 -0.696838 0.226586 -0.696775 0.225361 0.467430 0.473838 -0.712136 0.230984 -0.709639 0.478614 0.231093 0.00000 0.1331 0.1893 0.8664 0.8968 -30.0124 -28.9005 -29.9160 0.6316 4.1874 1.4985 -0.4027 0.7091 -0.3064 0.6316 4.1874 1.4985 3.2058 9.6186 0.3345 3.7482 1.0607 18.2342 -2.8963 -4.4151 -7.0967 15.2444 -530.5100 -507.8944 -39.4606 -3.0041 29.1397 18.5472 44.3454 2.5258 1.0369 -171.2046 -80.4696 -82.7378 -27.8851 16.1466 -2.7034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 5H2O-solo/ CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825667 RMSD=3.509e-09 Dipole=0.2909364,-0.1915536,0.0561542 Quadrupole=0.8609597,1.2041325,-2.0650922,-1.2130795,-2.4080537,0.9302468 PG=C01 [X(H10O5)] 0 -0.2905860356 0.7651564983 2.1528547103 0 0.0618473386 0.3717340356 2.955849317 0 -0.8328064827 0.0651959298 1.7173516344 0 -1.242684644 -1.365158179 -0.010226504 0 -0.4269189028 -1.6235224314 -1.5031010519 0 0.0298203746 -2.4572797789 -1.6438772227 0 1.3065453317 0.4333157816 -1.8947457291 0 2.2132091812 0.3765837468 -2.2074721567 0 0.2240851725 -0.9124654409 -1.7071292909 0 1.3216977586 1.0277928599 -1.1074438911 0 -1.6767445159 -1.1555216156 0.8504999721 0 -2.6107348515 -1.0371225867 0.6562340312 0 1.2889325042 1.9807956255 0.3256678198 0 0.748912842 1.5556922771 1.0335593098 0 0.9744756689 2.8872567631 0.2642804301