Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF12 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:1.7795,1.2861,.5317;1.6831,2.2368,.5996;1.5439,1.0548,-.3992;-1.4637,-.9225,-.7863;-1.742,-1.1946,.8331;-1.0112,-.7977,1.3685;.9998,.6373,-1.9342;.1768,.0924,-1.8757;-2.5471,-.7855,1.1534;.7989,1.3438,-2.5489;-1.2369,-.7843,-1.7391;-1.1363,-1.6644,-2.1051;.2096,-.0404,2.2129;.7939,.4744,1.6037;.7893,-.654,2.6664; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070854/Gau-79729.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070854/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF12/ #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/ CONF12 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 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.958 0.9877 1.6672 1.6813 1.6655 0.9892 0.9891 0.9582 1.6664 0.9888 0.9578 1.6691 0.9585 0.9887 0.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 105.9783 112.2146 110.5456 109.7146 113.3025 105.5762 110.6237 118.0814 105.6563 110.2735 105.2762 111.2335 110.9432 113.0814 105.5179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 14 3 4 6 8 14 7 11 13 11 13 7 11 13 11 13 5 1 7 13 4 5 1 7 13 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7549 177.5171 178.7501 178.1958 177.9142 176.8646 177.314 178.2512 178.2798 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 6 6 9 9 4 4 9 9 3 3 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 12 -113.9649 6.5929 6.3652 126.923 108.8959 -129.1149 -9.2034 112.7858 -1.7097 117.101 116.2401 -124.9492 5.6654 -112.7872 -115.5761 125.9713 -1.8855 -118.4687 -130.0262 113.3906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 260 175 207.4299878330 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= 6.78D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 23 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00093 0.00264 0.00358 0.00512 0.01182 0.01279 0.01562 0.01763 0.01828 0.02086 0.02228 0.02503 0.02607 0.02904 0.03499 0.06184 0.06518 0.07638 0.07883 0.08119 0.08824 0.09200 0.09602 0.10237 0.11719 0.12277 0.15844 0.15980 0.46615 0.48352 0.48559 0.49703 0.49977 0.55780 0.55930 0.55941 0.56073 0.57503 -6.09827219e-09 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 1.81598 1.86220 3.25170 3.28363 3.25027 1.86441 1.86466 1.81628 3.24808 1.86449 1.81562 3.25276 1.81677 1.86406 1.81661 1.85698 2.08346 1.96962 1.95006 2.10604 1.85451 1.96674 2.18316 1.85447 1.95163 1.84783 2.06682 1.95527 2.07820 1.85142 3.02610 3.06300 3.05796 3.07667 3.07102 3.16589 3.09353 3.12520 3.12112 3.12386 -2.23837 0.04103 0.06392 2.34332 1.96882 -2.03920 -0.22212 2.05304 -0.25607 1.98875 1.93476 -2.10360 0.29645 -1.86311 -2.01168 2.11195 0.12912 -2.01674 -2.30677 1.83055 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 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 0.00000 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 -0.00008 -0.00002 -0.00006 0.00001 0.00001 0.00000 -0.00009 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00015 -0.00001 -0.00001 -0.00019 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00018 -0.00005 -0.00001 0.00012 0.00010 -0.00014 0.00009 0.00002 0.00011 -0.00005 0.00025 -0.00006 0.00013 -0.00018 -0.00017 -0.00024 -0.00020 -0.00027 -0.00000 0.00000 -0.00019 -0.00018 0.00010 0.00020 0.00031 0.00040 -0.00006 -0.00006 0.00016 0.00016 0.00000 -0.00001 -0.00006 0.00008 -0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00009 -0.00000 0.00006 -0.00013 0.00000 0.00003 0.00001 0.00009 -0.00006 0.00010 -0.00001 -0.00002 -0.00000 0.00006 -0.00011 0.00001 0.00011 -0.00006 -0.00000 -0.00004 0.00012 -0.00000 -0.00005 0.00012 0.00008 0.00003 0.00015 -0.00004 0.00007 -0.00000 0.00013 -0.00008 0.00005 -0.00002 -0.00004 0.00009 0.00007 -0.00006 -0.00016 0.00010 -0.00000 0.00000 -0.00000 -0.00014 0.00006 -0.00008 0.00001 0.00002 0.00000 -0.00015 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00003 0.00000 0.00005 -0.00001 -0.00024 -0.00001 0.00005 -0.00031 0.00000 0.00002 0.00002 0.00008 -0.00008 0.00007 -0.00004 -0.00019 -0.00005 0.00005 0.00001 0.00012 -0.00003 0.00003 0.00002 0.00006 0.00007 0.00024 -0.00010 0.00025 -0.00010 -0.00014 -0.00010 -0.00024 -0.00020 -0.00000 0.00013 -0.00027 -0.00014 0.00008 0.00016 0.00040 0.00048 -0.00012 -0.00023 0.00026 0.00016 1.81598 1.86219 3.25156 3.28369 3.25019 1.86442 1.86468 1.81629 3.24792 1.86448 1.81562 3.25273 1.81677 1.86407 1.81661 1.85701 2.08346 1.96967 1.95005 2.10581 1.85450 1.96679 2.18285 1.85447 1.95165 1.84784 2.06690 1.95519 2.07827 1.85138 3.02591 3.06294 3.05801 3.07669 3.07114 3.16586 3.09356 3.12523 3.12118 3.12392 -2.23813 0.04092 0.06417 2.34322 1.96868 -2.03930 -0.22236 2.05284 -0.25607 1.98888 1.93449 -2.10374 0.29653 -1.86295 -2.01128 2.11243 0.12899 -2.01697 -2.30651 1.83071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.000576 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.663981e-09 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 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.961 0.9854 1.7207 1.7376 1.72 0.9866 0.9867 0.9611 1.7188 0.9866 0.9608 1.7213 0.9614 0.9864 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 106.3969 119.3734 112.851 111.7303 120.6674 106.2557 112.6859 125.086 106.2535 111.82 105.8727 118.4199 112.0286 119.0724 106.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 14 3 4 6 8 7 11 13 11 13 7 11 13 11 5 1 7 13 4 5 1 7 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4967 175.2083 176.2803 175.9566 181.392 177.2462 179.061 178.8271 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 6 6 9 9 4 4 9 9 3 3 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 -128.2491 2.3507 3.6625 134.2622 112.8052 -116.8378 -12.7263 117.6307 -14.6717 113.9471 110.8537 -120.5275 16.9851 -106.7484 -115.2607 121.0058 7.3978 -115.5509 -132.1684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099451562 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:1.7795,1.2861,.5317;1.6831,2.2368,.5996;1.5439,1.0548,-.3992;-1.4637,-.9225,-.7863;-1.742,-1.1947,.8331;-1.0112,-.7977,1.3685;.9998,.6373,-1.9342;.1768,.0924,-1.8757;-2.5471,-.7855,1.1534;.7989,1.3438,-2.5489;-1.2369,-.7842,-1.7391;-1.1363,-1.6644,-2.1051;.2096,-.0404,2.2129;.7939,.4744,1.6037;.7893,-.654,2.6664; 0.000000 0.957993 0.000000 0.987702 1.553782 0.000000 4.139349 4.669591 3.620193 0.000000 4.318128 4.853955 4.168417 1.665504 0.000000 3.582023 4.130253 3.617341 2.205342 0.989066 0.000000 2.666374 3.073360 1.681259 3.133676 4.304817 4.124476 0.000000 3.128794 3.604827 2.230552 2.215496 3.560343 3.567733 0.988766 0.000000 4.837147 5.228381 4.746964 2.225909 0.958201 1.550924 4.913046 4.167233 0.000000 3.233413 3.390050 2.293442 3.655480 4.933317 4.817516 0.957754 1.551153 5.425530 0.000000 4.306049 4.808652 3.593135 0.989156 2.653259 3.115830 2.657418 1.669087 3.175361 3.054312 0.000000 4.915365 5.521281 4.181877 1.548156 3.036519 3.582283 3.144892 2.205319 3.657885 3.604352 0.958514 0.000000 2.655330 3.155911 3.130917 3.545856 2.654169 1.666362 4.275720 4.090865 3.045830 4.993752 4.273606 4.805578 0.000000 1.667213 2.214736 2.216074 3.572214 3.132157 2.220829 3.547652 3.554339 3.598974 4.242649 4.108905 4.696372 0.988698 0.000000 3.049885 3.664378 3.589882 4.131512 3.171846 2.224182 4.783030 4.643617 3.665794 5.584854 4.850882 5.243682 0.958242 1.550061 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:1.9508,-1.1666,.0396;2.3905,-1.3422,.8724;1.9073,-.1834,-.043;-1.4229,1.2316,.0731;-2.2596,-.2085,.065;-1.625,-.9627,-.0169;1.6948,1.4827,-.1183;.7339,1.7131,-.0844;-2.7464,-.3686,.8747;2.1137,2.0215,.5537;-.8939,2.0659,.0236;-1.2047,2.5156,-.7638;-.4974,-2.188,-.0786;.4208,-1.8267,-.0168;-.5239,-2.682,-.8992; 2.1542024 2.1265524 1.0870317 -19.12572 -19.12463 -19.12454 -19.12423 -19.12404 -1.03204 -1.02127 -1.02057 -1.00255 -1.00168 -0.54624 -0.54161 -0.53961 -0.53826 -0.53727 -0.43822 -0.43466 -0.39271 -0.39014 -0.36320 -0.32802 -0.32420 -0.32335 -0.32223 -0.31751 0.00312 0.03555 0.03851 0.06643 0.06911 0.11097 0.12155 0.12917 0.13035 0.14340 0.15172 0.16384 0.17273 0.18642 0.20228 0.20501 0.20724 0.22530 0.23662 0.24757 0.25340 0.27710 0.28168 0.29954 0.30423 0.30746 0.32320 0.33982 0.36049 0.38282 0.47353 0.48506 0.48839 0.51555 0.51992 0.57679 0.57874 0.58412 0.63418 0.64076 0.87465 0.92888 0.93613 0.95607 0.96052 0.97787 1.02491 1.02682 1.02916 1.03377 1.07986 1.08768 1.09524 1.09753 1.11772 1.22732 1.24171 1.25619 1.27343 1.29088 1.30285 1.30891 1.32465 1.37063 1.37880 1.38809 1.39815 1.40570 1.43841 1.46116 1.56520 1.58943 1.60609 1.62318 1.62803 1.70007 1.76061 1.76909 1.78582 1.80740 2.01552 2.02184 2.02383 2.03041 2.04017 2.28497 2.31569 2.32035 2.33870 2.34462 2.50348 2.54285 2.54710 2.56835 2.58535 2.68617 2.69093 2.72616 2.75647 2.76452 3.09599 3.10167 3.11320 3.11710 3.12649 3.13652 3.14395 3.18533 3.19499 3.20819 3.30037 3.30593 3.31623 3.32402 3.33642 3.62317 3.66823 3.70757 3.73700 3.76447 3.88964 3.89623 3.90315 3.91634 3.92708 4.95813 4.97298 4.97902 4.99049 5.00043 5.35537 5.36062 5.40531 5.40692 5.43334 5.66733 5.67610 5.67751 5.68225 5.68579 49.86111 49.86441 49.91817 49.92071 49.93576 1-A. 0.0917 0.2051 1.1644 1.1859 -31.6909 -31.3713 -30.2752 0.9666 5.0098 0.3146 -0.5784 -0.2588 0.8373 0.9666 5.0098 0.3146 1.9014 4.7732 1.0776 2.0513 3.5495 26.6563 -1.8476 -3.2191 -14.1737 4.6523 -533.1856 -522.2479 -37.1419 11.1716 6.1023 7.1165 13.6270 4.5929 0.3321 -168.8135 -82.3560 -81.7429 -9.9070 41.4267 -2.5567 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:1.7769,1.3319,.5552;1.8428,2.2853,.6557;1.5273,1.1677,-.3839;-1.4773,-.9843,-.8397;-1.8325,-1.1149,.8381;-1.0909,-.7792,1.3958;.9559,.7385,-1.9677;.1799,.1297,-1.9402;-2.6362,-.7318,1.2003;.7852,1.3598,-2.6804;-1.1858,-.9054,-1.7789;-1.1193,-1.8056,-2.1101;.2488,-.1224,2.2491;.8231,.4298,1.6676;.8396,-.7168,2.7199; 0.000000 0.960977 0.000000 0.985431 1.558588 0.000000 4.230865 4.893823 3.723815 0.000000 4.369763 5.010241 4.241739 1.719969 0.000000 3.658945 4.306479 3.716603 2.277861 0.986738 0.000000 2.718675 3.172002 1.737620 3.187607 4.368412 4.219717 0.000000 3.197291 3.761725 2.305476 2.280052 3.649428 3.683786 0.986646 0.000000 4.914320 5.427781 4.842814 2.359754 0.961136 1.558328 5.010114 4.305321 0.000000 3.384280 3.620053 2.421089 3.741891 5.035508 4.970956 0.960783 1.557951 5.580356 0.000000 4.385373 5.028003 3.688553 0.986602 2.703916 3.178651 2.706479 1.721285 3.318089 3.135066 0.000000 5.033450 5.758397 4.338811 1.554508 3.110909 3.653135 3.286186 2.337150 3.796395 3.737884 0.961393 0.000000 2.705484 3.298028 3.198738 3.641805 2.703270 1.718807 4.361515 4.197496 3.129584 5.175401 4.346995 4.869036 0.000000 1.720726 2.346601 2.291058 3.684816 3.182218 2.280163 3.650781 3.676957 3.678929 4.446482 4.206793 4.800085 0.986415 0.000000 3.124363 3.778886 3.695666 4.255608 3.292421 2.341829 4.909687 4.782116 3.793522 5.786055 4.937358 5.324645 0.961307 1.556399 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:-1.9589,1.2173,.0526;-2.5217,1.471,.7891;-1.9545,.2321,.0324;1.4362,-1.3072,.0369;2.2836,.1806,.2002;1.6907,.9563,.0568;-1.7452,-1.4915,-.0369;-.796,-1.7584,-.0733;2.7897,.372,.9945;-2.1805,-2.1243,.5403;.8876,-2.115,-.104;1.2499,-2.5462,-.8833;.5451,2.218,-.1667;-.3827,1.8953,-.0777;.5709,2.7342,-.9772; 2.0600446 2.0503350 1.0488829 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= 9.22D-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 3.60774482e-02 8.06951371e-02 4.58114839e-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 0.000498026 -0.001918134 0.001935345 0.000723014 0.003853485 0.000080270 0.000335645 0.000441207 -0.001534802 -0.000821700 -0.001050624 0.000886209 0.000502467 -0.001133068 -0.001884651 0.000167811 0.000671499 0.001497759 0.002192058 -0.000940795 0.001353763 -0.001573578 -0.000177880 -0.000790665 -0.003479294 0.000680494 0.001905156 -0.000236111 0.002395911 -0.003177089 0.000861461 0.001935709 -0.000852673 -0.000750186 -0.003392156 -0.001946710 -0.002364454 -0.000075535 -0.000121652 0.001621158 0.000542770 -0.000128706 0.002323682 -0.001832882 0.002778447 0.003853485 0.001666252 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366845551850 -382.366846817561 -0.000001265711 -382.366846826051 -0.000000008490 -382.366846830831 -0.000000004780 -382.366846831963 -0.000000001132 -382.366846831967 -0.000000000003 -382.366846832 6 3.811495896562e+02 -1.312573589902e+03 3.451732955894e+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) PT4366.700S Fri Apr 21 22:37:03 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 -0.703875 0.260207 0.448581 0.431510 -0.698357 0.435089 -0.704750 0.431836 0.264349 0.265135 -0.693704 0.262732 -0.706321 0.441657 0.265909 -0.00000 -19.12471 -19.12353 -19.12323 -19.12297 -19.12242 -1.02562 -1.01662 -1.01581 -1.00093 -0.99997 -0.54497 -0.54002 -0.53801 -0.53414 -0.53261 -0.43301 -0.43028 -0.38865 -0.38671 -0.35901 -0.32626 -0.32202 -0.32099 -0.32026 -0.31512 0.00577 0.03653 0.03849 0.06570 0.06739 0.11453 0.12284 0.12706 0.12924 0.14402 0.14968 0.16048 0.17322 0.18708 0.20379 0.20591 0.21202 0.22817 0.23623 0.24393 0.24954 0.27619 0.28232 0.29026 0.29519 0.29893 0.30920 0.33121 0.34979 0.37110 0.48630 0.48943 0.49534 0.50910 0.51201 0.56617 0.59184 0.59496 0.62650 0.63240 0.89007 0.93773 0.94683 0.95733 0.97107 0.98635 1.02610 1.02943 1.03235 1.03753 1.07332 1.07697 1.07753 1.08363 1.11738 1.23757 1.25976 1.26919 1.28788 1.29389 1.29712 1.30118 1.32600 1.35633 1.35970 1.36705 1.39360 1.41448 1.42568 1.45411 1.54176 1.58423 1.59834 1.61282 1.61930 1.70236 1.74852 1.76201 1.77818 1.80649 2.01741 2.02392 2.02693 2.02766 2.03300 2.30686 2.30899 2.31529 2.31651 2.32665 2.46075 2.49018 2.49356 2.50132 2.50758 2.67775 2.68338 2.70005 2.73362 2.73803 3.10276 3.10881 3.11243 3.11659 3.12221 3.13678 3.14023 3.17816 3.18465 3.20339 3.29681 3.30653 3.31249 3.31414 3.32165 3.65144 3.68832 3.70623 3.72547 3.74765 3.88264 3.88859 3.89482 3.90736 3.91149 4.95044 4.97092 4.97535 4.97767 4.98759 5.37711 5.38171 5.38814 5.39312 5.40489 5.65041 5.65645 5.65975 5.67032 5.67574 49.85580 49.85919 49.90846 49.91063 49.92344 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 -0.700784 0.267141 0.436341 0.428850 -0.701446 0.431719 -0.704624 0.430555 0.268929 0.270511 -0.694005 0.266184 -0.699935 0.432285 0.268279 -0.00000 -8.43043081e-02 -4.84230481e-02 3.71590042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2143 -0.1231 0.9445 0.9763 -29.6232 -29.7107 -30.0384 0.7153 -4.7599 -0.1461 0.1676 0.0801 -0.2477 0.7153 -4.7599 -0.1461 -5.8551 -4.7203 0.2994 -5.1464 -2.0918 26.2608 4.4425 2.7428 -14.3123 4.3165 -528.1041 -532.5668 -39.7636 5.7320 -7.5187 9.7750 -14.3160 -2.7972 -0.2502 -162.3105 -83.0930 -81.0749 12.6459 -43.3592 -2.3382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668468 9.18E-9 7.151E-6 -3.3477128,3.0635266,0.2841862,1.0047565,0.4202127,-1.1498389 C01 [X(H10O5)] -0.1660262 0.3414792 -0.0579521 -0.000008520 -0.000002098 0.000003478 0.000001890 0.000001301 0.000000180 0.000006151 0.000009093 0.000005096 -0.000004749 0.000001106 0.000003932 0.000000376 -0.000009426 0.000000401 0.000009157 0.000011624 0.000001238 -0.000007149 -0.000017471 -0.000001241 -0.000002046 0.000003874 -0.000003443 -0.000003365 0.000002549 -0.000005655 0.000003225 0.000008284 0.000004504 0.000013731 0.000000348 -0.000006570 -0.000006653 -0.000002297 0.000000607 -0.000016380 -0.000015541 0.000006411 0.000006109 0.000003067 -0.000013275 0.000008223 0.000005587 0.000004336 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:1.7769,1.3319,.5552;1.8428,2.2853,.6557;1.5273,1.1677,-.3839;-1.4773,-.9843,-.8397;-1.8325,-1.1149,.8381;-1.0909,-.7792,1.3958;.9559,.7385,-1.9677;.1799,.1297,-1.9402;-2.6362,-.7318,1.2003;.7852,1.3598,-2.6804;-1.1858,-.9054,-1.7789;-1.1193,-1.8056,-2.1101;.2488,-.1224,2.2491;.8231,.4298,1.6676;.8396,-.7168,2.7199; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF12 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:1.7769,1.3319,.5552;1.8428,2.2853,.6557;1.5273,1.1677,-.3839;-1.4773,-.9843,-.8397;-1.8325,-1.1149,.8381;-1.0909,-.7792,1.3958;.9559,.7385,-1.9677;.1799,.1297,-1.9402;-2.6362,-.7318,1.2003;.7852,1.3598,-2.6804;-1.1858,-.9054,-1.7789;-1.1193,-1.8056,-2.1101;.2488,-.1224,2.2491;.8231,.4298,1.6676;.8396,-.7168,2.7199; Optimization 5H2O-solo/ CONF12 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/CONF12/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 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.961 0.9854 1.7207 1.7376 1.72 0.9866 0.9867 0.9611 1.7188 0.9866 0.9608 1.7213 0.9614 0.9864 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 106.3969 119.3734 112.851 111.7303 120.6674 106.2557 112.6859 125.086 106.2535 111.82 105.8727 118.4199 112.0286 119.0724 106.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 8 14 3 4 6 8 14 7 11 13 11 13 7 11 13 11 13 5 1 7 13 4 5 1 7 13 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4967 175.2083 176.2803 175.9566 181.392 177.2462 179.061 178.8271 178.9838 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 6 6 9 9 4 4 9 9 3 3 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 12 -128.2491 2.3507 3.6625 134.2622 112.8052 -116.8378 -12.7263 117.6307 -14.6717 113.9471 110.8537 -120.5275 16.9851 -106.7484 -115.2607 121.0058 7.3978 -115.5509 -132.1684 104.8829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00060 0.00120 0.00166 0.00259 0.00320 0.00418 0.00776 0.00838 0.01028 0.01211 0.01466 0.01571 0.01683 0.01773 0.02018 0.02111 0.02210 0.02360 0.02374 0.02390 0.02533 0.02650 0.02707 0.06911 0.07187 0.07222 0.07343 0.07871 0.43986 0.44118 0.45155 0.45828 0.46162 0.54210 0.54246 0.54304 0.54340 0.54426 Angle between quadratic step and forces= 60.31 degrees. 1 2 0.00067154 0.00000052 0.00000055 0.00000016 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 1.81598 1.86220 3.25170 3.28363 3.25027 1.86441 1.86466 1.81628 3.24808 1.86449 1.81562 3.25276 1.81677 1.86406 1.81661 1.85698 2.08346 1.96962 1.95006 2.10604 1.85451 1.96674 2.18316 1.85447 1.95163 1.84783 2.06682 1.95527 2.07820 1.85142 3.02610 3.06300 3.05796 3.07667 3.07102 3.16589 3.09353 3.12520 3.12112 3.12386 -2.23837 0.04103 0.06392 2.34332 1.96882 -2.03920 -0.22212 2.05304 -0.25607 1.98875 1.93476 -2.10360 0.29645 -1.86311 -2.01168 2.11195 0.12912 -2.01674 -2.30677 1.83055 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 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 0.00000 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 -0.00029 0.00019 -0.00014 0.00003 0.00003 0.00001 -0.00027 -0.00000 0.00001 -0.00013 -0.00000 0.00003 0.00000 0.00008 0.00053 0.00013 0.00013 -0.00082 -0.00004 0.00013 -0.00125 -0.00004 -0.00005 0.00004 0.00091 -0.00030 0.00093 -0.00001 -0.00005 0.00013 0.00008 -0.00025 0.00012 -0.00001 0.00026 -0.00027 -0.00026 -0.00002 -0.00063 -0.00199 0.00025 -0.00111 0.00069 0.00170 -0.00007 0.00094 0.00028 0.00157 -0.00042 0.00087 -0.00003 -0.00058 0.00107 0.00051 -0.00071 -0.00148 0.00116 0.00039 -0.00000 0.00000 -0.00029 0.00019 -0.00014 0.00003 0.00003 0.00001 -0.00027 -0.00000 0.00001 -0.00013 -0.00000 0.00003 0.00000 0.00008 0.00053 0.00013 0.00013 -0.00082 -0.00004 0.00013 -0.00125 -0.00004 -0.00005 0.00004 0.00091 -0.00030 0.00093 -0.00001 -0.00005 0.00013 0.00008 -0.00025 0.00012 -0.00001 0.00027 -0.00027 -0.00026 -0.00002 -0.00063 -0.00199 0.00025 -0.00111 0.00069 0.00170 -0.00007 0.00094 0.00028 0.00157 -0.00042 0.00087 -0.00003 -0.00058 0.00107 0.00051 -0.00071 -0.00148 0.00116 0.00039 1.81598 1.86220 3.25141 3.28382 3.25013 1.86444 1.86470 1.81629 3.24781 1.86449 1.81563 3.25263 1.81677 1.86409 1.81661 1.85706 2.08399 1.96975 1.95020 2.10523 1.85447 1.96687 2.18191 1.85444 1.95158 1.84787 2.06773 1.95497 2.07913 1.85141 3.02605 3.06312 3.05804 3.07642 3.07115 3.16588 3.09379 3.12493 3.12086 3.12384 -2.23899 0.03904 0.06417 2.34221 1.96951 -2.03750 -0.22219 2.05398 -0.25579 1.99032 1.93434 -2.10273 0.29642 -1.86369 -2.01061 2.11246 0.12841 -2.01823 -2.30561 1.83094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.002593 0.000672 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.677401e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8933527154 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) -0.0094948909 0.000000 0.960977 0.000000 0.985431 1.558588 0.000000 4.230865 4.893823 3.723815 0.000000 4.369763 5.010241 4.241739 1.719969 0.000000 3.658945 4.306479 3.716603 2.277861 0.986738 0.000000 2.718675 3.172002 1.737620 3.187607 4.368412 4.219717 0.000000 3.197291 3.761725 2.305476 2.280052 3.649428 3.683786 0.986646 0.000000 4.914320 5.427781 4.842814 2.359754 0.961136 1.558328 5.010114 4.305321 0.000000 3.384280 3.620053 2.421089 3.741891 5.035508 4.970956 0.960783 1.557951 5.580356 0.000000 4.385373 5.028003 3.688553 0.986602 2.703916 3.178651 2.706479 1.721285 3.318089 3.135066 0.000000 5.033450 5.758397 4.338811 1.554508 3.110909 3.653135 3.286186 2.337150 3.796395 3.737884 0.961393 0.000000 2.705484 3.298028 3.198738 3.641805 2.703270 1.718807 4.361515 4.197496 3.129584 5.175401 4.346995 4.869036 0.000000 1.720726 2.346601 2.291058 3.684816 3.182218 2.280163 3.650781 3.676957 3.678929 4.446482 4.206793 4.800085 0.986415 0.000000 3.124363 3.778886 3.695666 4.255608 3.292421 2.341829 4.909687 4.782116 3.793522 5.786055 4.937358 5.324645 0.961307 1.556399 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:-1.9589,1.2173,.0526;-2.5217,1.471,.7891;-1.9545,.2321,.0324;1.4362,-1.3072,.0369;2.2836,.1806,.2002;1.6907,.9563,.0568;-1.7452,-1.4915,-.0369;-.796,-1.7584,-.0733;2.7897,.372,.9945;-2.1805,-2.1243,.5403;.8876,-2.115,-.104;1.2499,-2.5462,-.8833;.5451,2.218,-.1667;-.3827,1.8953,-.0777;.5709,2.7342,-.9772; 2.0600446 2.0503350 1.0488829 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= 9.22D-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 -382.366846831969 -382.366846832 1 3.811495898567e+02 -1.312573573448e+03 3.451732789353e+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 1.08D+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 1.73D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.26D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.76D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.47D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.13D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 250 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. 47.119 0.053 46.829 -0.639 0.087 37.303 51.471 0.174 51.269 -1.306 -0.051 46.828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1633.300S Fri Apr 21 22:44:32 2023 -19.12471 -19.12353 -19.12323 -19.12297 -19.12242 -1.02562 -1.01662 -1.01581 -1.00093 -0.99997 -0.54497 -0.54002 -0.53801 -0.53414 -0.53261 -0.43301 -0.43028 -0.38865 -0.38671 -0.35901 -0.32626 -0.32202 -0.32099 -0.32026 -0.31512 0.00577 0.03653 0.03849 0.06570 0.06739 0.11453 0.12284 0.12706 0.12924 0.14402 0.14968 0.16048 0.17322 0.18708 0.20379 0.20591 0.21202 0.22817 0.23623 0.24393 0.24954 0.27619 0.28232 0.29026 0.29519 0.29893 0.30920 0.33121 0.34979 0.37110 0.48630 0.48943 0.49534 0.50910 0.51201 0.56617 0.59184 0.59496 0.62650 0.63240 0.89007 0.93773 0.94683 0.95733 0.97107 0.98635 1.02610 1.02943 1.03235 1.03753 1.07332 1.07697 1.07753 1.08363 1.11738 1.23757 1.25976 1.26919 1.28788 1.29389 1.29712 1.30118 1.32600 1.35633 1.35970 1.36705 1.39360 1.41448 1.42568 1.45411 1.54176 1.58423 1.59834 1.61282 1.61930 1.70236 1.74852 1.76201 1.77818 1.80649 2.01741 2.02392 2.02693 2.02766 2.03300 2.30686 2.30899 2.31529 2.31651 2.32665 2.46075 2.49018 2.49356 2.50132 2.50758 2.67775 2.68338 2.70005 2.73362 2.73803 3.10276 3.10881 3.11243 3.11659 3.12221 3.13678 3.14023 3.17816 3.18465 3.20339 3.29681 3.30653 3.31249 3.31414 3.32165 3.65144 3.68832 3.70623 3.72547 3.74765 3.88264 3.88859 3.89482 3.90736 3.91149 4.95044 4.97092 4.97535 4.97767 4.98759 5.37711 5.38171 5.38814 5.39312 5.40489 5.65041 5.65645 5.65975 5.67032 5.67574 49.85580 49.85919 49.90846 49.91063 49.92344 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 -0.700784 0.267141 0.436341 0.428850 -0.701446 0.431719 -0.704624 0.430555 0.268929 0.270511 -0.694005 0.266184 -0.699935 0.432285 0.268279 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002697 -0.000798 -0.003559 0.001030 0.000629 0.00000 -8.43041471e-02 -4.84228672e-02 3.71590084e-01 4.71191396e+01 5.28257761e-02 4.68290959e+01 -6.38682944e-01 8.67573651e-02 3.73026607e+01 -2.1874 -0.0003 0.0003 0.0008 3.0598 3.7976 26.0496 46.9879 70.9361 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 26.0374 46.9871 70.9361 75.3612 184.5028 188.4465 202.3880 234.7061 246.3899 249.6700 275.0763 309.0380 313.2503 315.1390 429.3177 446.2020 473.1205 487.7609 557.4810 747.2036 835.4463 895.5113 919.9397 1027.0755 1641.3662 1651.8717 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0.388887 9 0.143787e+01 0.157719 0.363161 10 0.142805e+01 0.154743 0.356309 11 0.136084e+01 0.133806 0.308099 12 0.129045e+01 0.110741 0.254990 13 0.128295e+01 0.108210 0.249162 14 0.127967e+01 0.107096 0.246599 15 0.114412e+01 0.058471 0.134635 16 0.113136e+01 0.053601 0.123421 17 0.111354e+01 0.046707 0.107546 18 0.110498e+01 0.043356 0.099831 19 0.107281e+01 0.030521 0.070278 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412338e+06 5.615254 12.929600 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2143 -0.1231 0.9445 0.9763 -29.6232 -29.7107 -30.0384 0.7153 -4.7599 -0.1461 0.1676 0.0801 -0.2477 0.7153 -4.7599 -0.1461 -5.8551 -4.7203 0.2995 -5.1464 -2.0918 26.2608 4.4425 2.7428 -14.3123 4.3165 -528.1040 -532.5668 -39.7636 5.7320 -7.5187 9.7750 -14.3160 -2.7972 -0.2502 -162.3105 -83.0930 -81.0749 12.6459 -43.3592 -2.3382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668468 2.353E-9 7.154E-6 0.1237963 0.1363319 -382.2305149 -382.2295708 -382.2814938 -3.3477129,3.0635256,0.2841872,1.0047562,0.4202111,-1.1498387 C01 [X(H10O5)] -0.1660263 0.3414791 -0.0579519 -0.7733443 -0.1561442 0.0199945 -0.1217359 -0.5386102 -0.0117597 -0.0029042 -0.0440796 -0.9620995 0.3442685 0.0190651 0.001476 -0.0033606 0.1787875 0.020132 0.0126131 0.069539 0.273285 0.3714963 0.0677511 0.1847182 0.0488569 0.2730216 0.1888026 0.1933695 0.1701217 0.8306189 0.3451522 -0.0006319 -0.162972 -0.015868 0.2184024 0.0239787 -0.153766 0.0073648 0.9411211 -0.8083945 -0.1566035 -0.098033 -0.1877099 -0.6093987 0.071806 -0.1261793 0.0457983 -0.8910086 0.7447229 0.2103029 0.3007338 0.196611 0.3449983 0.0589181 0.2872224 0.0736585 0.4191638 -0.7717445 -0.2355376 0.0839098 -0.2085728 -0.748212 -0.1020795 0.0367833 -0.1026223 -0.7797452 0.6476093 0.3504907 -0.1029899 0.3592964 0.5921272 -0.0324274 -0.0992826 -0.0455341 0.2691884 0.2700229 0.0333651 0.0085601 0.0710167 0.2912034 -0.0654783 0.0512945 -0.0581417 0.237322 0.2774612 0.0243297 -0.1025451 -0.0076415 0.275784 0.0341632 -0.0553694 0.0533375 0.23905 -0.8363905 -0.1512338 0.0775718 -0.1311321 -0.5271633 0.0157355 0.0607509 -0.0274229 -0.9403362 0.317114 -0.0137109 0.0273747 -0.0096629 0.1719974 -0.0155388 0.0336368 0.0407947 0.3103749 -0.7108005 -0.2522323 0.044835 -0.2400173 -0.7315028 0.029352 0.000864 0.0409154 -0.8628382 0.3932064 0.2129346 -0.2294626 0.2326985 0.5276626 -0.2467895 -0.2323567 -0.2479717 0.5851601 0.1896206 0.047855 -0.0531714 0.0172215 0.2809028 0.0311852 -0.0066763 0.0242425 0.3307435 43.1001778|4.82745|41.2858606|0.1823275|-0.4271751|46.8648579 -0.000008495 -0.000002102 0.000003500 0.000001888 0.000001314 0.000000188 0.000006132 0.000009082 0.000005062 -0.000004751 0.000001107 0.000003937 0.000000351 -0.000009437 0.000000384 0.000009188 0.000011638 0.000001255 -0.000007199 -0.000017486 -0.000001231 -0.000001988 0.000003909 -0.000003456 -0.000003366 0.000002547 -0.000005658 0.000003223 0.000008272 0.000004510 0.000013725 0.000000357 -0.000006567 -0.000006651 -0.000002311 0.000000603 -0.000016375 -0.000015568 0.000006424 0.000006115 0.000003074 -0.000013279 0.000008205 0.000005605 0.000004326 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:1.7769,1.3319,.5552;1.8428,2.2853,.6557;1.5273,1.1677,-.3839;-1.4773,-.9843,-.8397;-1.8325,-1.1149,.8381;-1.0909,-.7792,1.3958;.9559,.7385,-1.9677;.1799,.1297,-1.9402;-2.6362,-.7318,1.2003;.7852,1.3598,-2.6804;-1.1858,-.9054,-1.7789;-1.1193,-1.8056,-2.1101;.2488,-.1224,2.2491;.8231,.4298,1.6676;.8396,-.7168,2.7199; 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:1.7769,1.3319,.5552;1.8428,2.2853,.6557;1.5273,1.1677,-.3839;-1.4773,-.9843,-.8397;-1.8325,-1.1149,.8381;-1.0909,-.7792,1.3958;.9559,.7385,-1.9677;.1799,.1297,-1.9402;-2.6362,-.7318,1.2003;.7852,1.3598,-2.6804;-1.1858,-.9054,-1.7789;-1.1193,-1.8056,-2.1101;.2488,-.1224,2.2491;.8231,.4298,1.6676;.8396,-.7168,2.7199; 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/ CONF12 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 25 203.8933527154 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) -0.0094948909 0.000000 0.960977 0.000000 0.985431 1.558588 0.000000 4.230865 4.893823 3.723815 0.000000 4.369763 5.010241 4.241739 1.719969 0.000000 3.658945 4.306479 3.716603 2.277861 0.986738 0.000000 2.718675 3.172002 1.737620 3.187607 4.368412 4.219717 0.000000 3.197291 3.761725 2.305476 2.280052 3.649428 3.683786 0.986646 0.000000 4.914320 5.427781 4.842814 2.359754 0.961136 1.558328 5.010114 4.305321 0.000000 3.384280 3.620053 2.421089 3.741891 5.035508 4.970956 0.960783 1.557951 5.580356 0.000000 4.385373 5.028003 3.688553 0.986602 2.703916 3.178651 2.706479 1.721285 3.318089 3.135066 0.000000 5.033450 5.758397 4.338811 1.554508 3.110909 3.653135 3.286186 2.337150 3.796395 3.737884 0.961393 0.000000 2.705484 3.298028 3.198738 3.641805 2.703270 1.718807 4.361515 4.197496 3.129584 5.175401 4.346995 4.869036 0.000000 1.720726 2.346601 2.291058 3.684816 3.182218 2.280163 3.650781 3.676957 3.678929 4.446482 4.206793 4.800085 0.986415 0.000000 3.124363 3.778886 3.695666 4.255608 3.292421 2.341829 4.909687 4.782116 3.793522 5.786055 4.937358 5.324645 0.961307 1.556399 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:-1.9589,1.2173,.0526;-2.5217,1.471,.7891;-1.9545,.2321,.0324;1.4362,-1.3072,.0369;2.2836,.1806,.2002;1.6907,.9563,.0568;-1.7452,-1.4915,-.0369;-.796,-1.7584,-.0733;2.7897,.372,.9945;-2.1805,-2.1243,.5403;.8876,-2.115,-.104;1.2499,-2.5462,-.8833;.5451,2.218,-.1667;-.3827,1.8953,-.0777;.5709,2.7342,-.9772; 2.0600446 2.0503350 1.0488829 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= 9.22D-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 -382.366846831969 -382.366846832 1 3.811495895212e+02 -1.312573573468e+03 3.451732792903e+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. PT43.300S Fri Apr 21 22:44:45 2023 -19.12471 -19.12353 -19.12323 -19.12297 -19.12242 -1.02562 -1.01662 -1.01581 -1.00093 -0.99997 -0.54497 -0.54002 -0.53801 -0.53414 -0.53261 -0.43301 -0.43028 -0.38865 -0.38671 -0.35901 -0.32626 -0.32202 -0.32099 -0.32026 -0.31512 0.00577 0.03653 0.03849 0.06570 0.06739 0.11453 0.12284 0.12706 0.12924 0.14402 0.14968 0.16048 0.17322 0.18708 0.20379 0.20591 0.21202 0.22817 0.23623 0.24393 0.24954 0.27619 0.28232 0.29026 0.29519 0.29893 0.30920 0.33121 0.34979 0.37110 0.48630 0.48943 0.49534 0.50910 0.51201 0.56617 0.59184 0.59496 0.62650 0.63240 0.89007 0.93773 0.94683 0.95733 0.97107 0.98635 1.02610 1.02943 1.03235 1.03753 1.07332 1.07697 1.07753 1.08363 1.11738 1.23757 1.25976 1.26919 1.28788 1.29389 1.29712 1.30118 1.32600 1.35633 1.35970 1.36705 1.39360 1.41448 1.42568 1.45411 1.54176 1.58423 1.59834 1.61282 1.61930 1.70236 1.74852 1.76201 1.77818 1.80649 2.01741 2.02392 2.02693 2.02766 2.03300 2.30686 2.30899 2.31529 2.31651 2.32665 2.46075 2.49018 2.49356 2.50132 2.50758 2.67775 2.68338 2.70005 2.73362 2.73803 3.10276 3.10881 3.11243 3.11659 3.12221 3.13678 3.14023 3.17816 3.18465 3.20339 3.29681 3.30653 3.31249 3.31414 3.32165 3.65144 3.68832 3.70623 3.72547 3.74765 3.88264 3.88859 3.89482 3.90736 3.91149 4.95044 4.97092 4.97535 4.97767 4.98759 5.37711 5.38171 5.38814 5.39312 5.40489 5.65041 5.65645 5.65975 5.67032 5.67574 49.85580 49.85919 49.90846 49.91063 49.92344 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 -0.700784 0.267141 0.436340 0.428850 -0.701446 0.431719 -0.704625 0.430555 0.268929 0.270511 -0.694005 0.266184 -0.699935 0.432285 0.268279 0.00000 -0.2143 -0.1231 0.9445 0.9763 -29.6232 -29.7107 -30.0384 0.7153 -4.7599 -0.1461 0.1676 0.0801 -0.2477 0.7153 -4.7599 -0.1461 -5.8551 -4.7203 0.2994 -5.1464 -2.0918 26.2608 4.4425 2.7428 -14.3123 4.3165 -528.1041 -532.5668 -39.7636 5.7320 -7.5187 9.7750 -14.3161 -2.7972 -0.2502 -162.3105 -83.0930 -81.0749 12.6459 -43.3592 -2.3382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668468 RMSD=2.676e-09 Dipole=-0.1660263,0.341479,-0.0579521 Quadrupole=-3.3477131,3.063526,0.2841872,1.0047563,0.4202134,-1.1498389 PG=C01 [X(H10O5)] 0 1.7769385324 1.3318595456 0.5551936452 0 1.8428094575 2.28529192 0.6557185032 0 1.5273413565 1.16773583 -0.3838696016 0 -1.4772660724 -0.9843284726 -0.8396691724 0 -1.8325365468 -1.1148657987 0.8381378426 0 -1.0908990197 -0.7792465573 1.3957981276 0 0.9559210488 0.7384558131 -1.9677003174 0 0.1799417388 0.1297100695 -1.940223088 0 -2.6361897087 -0.7317900829 1.200320411 0 0.785190805 1.3597659716 -2.6803910601 0 -1.185800099 -0.9054497203 -1.7789287517 0 -1.1193492996 -1.8055560864 -2.1100931934 0 0.2487646829 -0.1224154086 2.2491283339 0 0.8231379539 0.4297771914 1.6675836675 0 0.8396485965 -0.7168387738 2.7199029878 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:1.7769,1.3319,.5552;1.8428,2.2853,.6557;1.5273,1.1677,-.3839;-1.4773,-.9843,-.8397;-1.8325,-1.1149,.8381;-1.0909,-.7792,1.3958;.9559,.7385,-1.9677;.1799,.1297,-1.9402;-2.6362,-.7318,1.2003;.7852,1.3598,-2.6804;-1.1858,-.9054,-1.7789;-1.1193,-1.8056,-2.1101;.2488,-.1224,2.2491;.8231,.4298,1.6676;.8396,-.7168,2.7199; 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/ CONF12 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 25 203.8933527154 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) -0.0094948909 0.000000 0.960977 0.000000 0.985431 1.558588 0.000000 4.230865 4.893823 3.723815 0.000000 4.369763 5.010241 4.241739 1.719969 0.000000 3.658945 4.306479 3.716603 2.277861 0.986738 0.000000 2.718675 3.172002 1.737620 3.187607 4.368412 4.219717 0.000000 3.197291 3.761725 2.305476 2.280052 3.649428 3.683786 0.986646 0.000000 4.914320 5.427781 4.842814 2.359754 0.961136 1.558328 5.010114 4.305321 0.000000 3.384280 3.620053 2.421089 3.741891 5.035508 4.970956 0.960783 1.557951 5.580356 0.000000 4.385373 5.028003 3.688553 0.986602 2.703916 3.178651 2.706479 1.721285 3.318089 3.135066 0.000000 5.033450 5.758397 4.338811 1.554508 3.110909 3.653135 3.286186 2.337150 3.796395 3.737884 0.961393 0.000000 2.705484 3.298028 3.198738 3.641805 2.703270 1.718807 4.361515 4.197496 3.129584 5.175401 4.346995 4.869036 0.000000 1.720726 2.346601 2.291058 3.684816 3.182218 2.280163 3.650781 3.676957 3.678929 4.446482 4.206793 4.800085 0.986415 0.000000 3.124363 3.778886 3.695666 4.255608 3.292421 2.341829 4.909687 4.782116 3.793522 5.786055 4.937358 5.324645 0.961307 1.556399 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:-1.9589,1.2173,.0526;-2.5217,1.471,.7891;-1.9545,.2321,.0324;1.4362,-1.3072,.0369;2.2836,.1806,.2002;1.6907,.9563,.0568;-1.7452,-1.4915,-.0369;-.796,-1.7584,-.0733;2.7897,.372,.9945;-2.1805,-2.1243,.5403;.8876,-2.115,-.104;1.2499,-2.5462,-.8833;.5451,2.218,-.1667;-.3827,1.8953,-.0777;.5709,2.7342,-.9772; 2.0600446 2.0503350 1.0488829 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= 9.22D-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 -382.366846831969 -382.366846832 1 3.811495895212e+02 -1.312573573468e+03 3.451732792903e+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 7.7126 160.76 0.0282 0.000 25 26 0.66336 25 27 -0.19130 -382.083415428 2 Singlet-A 7.8941 157.06 0.0341 0.000 23 26 0.18224 23 28 0.11169 24 26 0.61978 24 27 0.11654 24 28 0.12442 3 Singlet-A 7.9077 156.79 0.0680 0.000 22 28 -0.11330 23 26 0.63054 23 27 0.11588 24 26 -0.18482 4 Singlet-A 7.9191 156.56 0.0434 0.000 22 26 0.64677 22 27 0.14425 23 28 -0.12529 5 Singlet-A 8.0123 154.74 0.1102 0.000 21 26 0.63113 21 27 -0.16996 25 28 0.17597 25 30 0.10760 6 Singlet-A 8.6423 143.46 0.0019 0.000 21 30 -0.13628 25 26 0.22723 25 27 0.61273 25 28 -0.13759 7 Singlet-A 8.6866 142.73 0.0040 0.000 20 26 0.25764 21 26 -0.19649 21 27 -0.18043 22 27 -0.10219 23 27 0.11223 23 28 0.12504 24 28 0.10042 25 27 0.10760 25 28 0.46868 25 30 0.17319 8 Singlet-A 8.7561 141.60 0.0049 0.000 22 26 -0.13870 22 27 0.27441 22 29 -0.15122 23 27 -0.19569 23 29 0.11457 24 26 -0.20400 24 27 0.45872 24 29 -0.12617 25 28 0.12911 9 Singlet-A 8.7645 141.46 0.0050 0.000 21 26 0.16859 22 26 0.11315 22 27 -0.15939 23 27 0.21767 23 28 0.27712 24 26 -0.12818 24 27 0.19402 24 28 0.32760 24 29 0.12017 24 30 -0.14455 25 28 -0.22584 25 30 -0.11610 10 Singlet-A 8.7938 140.99 0.0042 0.000 22 26 0.12443 22 28 0.34241 22 29 -0.15636 23 26 0.21472 23 27 -0.19609 23 28 0.34949 23 29 -0.18784 24 28 -0.24283 11 Singlet-A 8.9149 139.08 0.0045 0.000 20 26 0.28180 21 28 0.10215 22 27 0.19298 22 28 0.16963 23 27 0.42784 23 28 -0.17513 24 27 0.20614 24 28 -0.21871 25 28 -0.10687 12 Singlet-A 8.9337 138.78 0.0230 0.000 20 26 0.18203 21 27 -0.28357 22 27 0.38740 24 27 -0.27687 24 28 0.24364 25 28 -0.21859 13 Singlet-A 8.9542 138.46 0.0051 0.000 20 26 -0.13453 21 27 0.34209 22 27 0.33883 23 27 0.23380 23 28 0.27180 24 27 -0.21854 25 28 0.19606 14 Singlet-A 8.9753 138.14 0.0038 0.000 20 26 0.13832 21 27 0.29828 22 28 0.36825 23 27 -0.16857 23 28 -0.23556 24 28 0.34253 15 Singlet-A 9.0268 137.35 0.0132 0.000 20 26 0.38880 21 27 0.19425 21 28 0.30788 22 28 -0.34359 23 27 -0.18024 24 28 -0.10687 16 Singlet-A 9.0735 136.64 0.0078 0.000 20 26 -0.30476 21 27 -0.11689 21 28 0.56145 21 30 0.11088 25 27 0.12715 17 Singlet-A 9.4631 131.02 0.0154 0.000 20 27 -0.12725 21 27 0.24579 24 29 -0.13801 25 28 -0.15553 25 29 0.16545 25 30 0.54039 18 Singlet-A 9.4969 130.55 0.0017 0.000 22 27 0.17917 22 29 0.23272 22 30 -0.11827 23 27 -0.10724 23 29 -0.30080 24 27 0.14064 24 29 0.40551 24 30 -0.17997 25 29 0.10326 25 30 0.16977 19 Singlet-A 9.5214 130.22 0.0152 0.000 19 26 0.13354 20 28 0.12760 22 28 0.19725 22 29 0.34641 22 30 0.10531 23 28 0.12362 23 29 0.42034 24 28 -0.14763 24 30 -0.21280 20 Singlet-A 9.5463 129.88 0.0018 0.000 22 29 0.39107 22 30 -0.17698 23 28 0.20094 23 30 0.31153 24 27 0.13453 24 28 0.10275 24 29 -0.15253 24 30 0.28337 25 29 -0.13224 PT1700.100S Fri Apr 21 22:51:53 2023 -19.12471 -19.12353 -19.12323 -19.12297 -19.12242 -1.02562 -1.01662 -1.01581 -1.00093 -0.99997 -0.54497 -0.54002 -0.53801 -0.53414 -0.53261 -0.43301 -0.43028 -0.38865 -0.38671 -0.35901 -0.32626 -0.32202 -0.32099 -0.32026 -0.31512 0.00577 0.03653 0.03849 0.06570 0.06739 0.11453 0.12284 0.12706 0.12924 0.14402 0.14968 0.16048 0.17322 0.18708 0.20379 0.20591 0.21202 0.22817 0.23623 0.24393 0.24954 0.27619 0.28232 0.29026 0.29519 0.29893 0.30920 0.33121 0.34979 0.37110 0.48630 0.48943 0.49534 0.50910 0.51201 0.56617 0.59184 0.59496 0.62650 0.63240 0.89007 0.93773 0.94683 0.95733 0.97107 0.98635 1.02610 1.02943 1.03235 1.03753 1.07332 1.07697 1.07753 1.08363 1.11738 1.23757 1.25976 1.26919 1.28788 1.29389 1.29712 1.30118 1.32600 1.35633 1.35970 1.36705 1.39360 1.41448 1.42568 1.45411 1.54176 1.58423 1.59834 1.61282 1.61930 1.70236 1.74852 1.76201 1.77818 1.80649 2.01741 2.02392 2.02693 2.02766 2.03300 2.30686 2.30899 2.31529 2.31651 2.32665 2.46075 2.49018 2.49356 2.50132 2.50758 2.67775 2.68338 2.70005 2.73362 2.73803 3.10276 3.10881 3.11243 3.11659 3.12221 3.13678 3.14023 3.17816 3.18465 3.20339 3.29681 3.30653 3.31249 3.31414 3.32165 3.65144 3.68832 3.70623 3.72547 3.74765 3.88264 3.88859 3.89482 3.90736 3.91149 4.95044 4.97092 4.97535 4.97767 4.98759 5.37711 5.38171 5.38814 5.39312 5.40489 5.65041 5.65645 5.65975 5.67032 5.67574 49.85580 49.85919 49.90846 49.91063 49.92344 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 -0.700784 0.267141 0.436340 0.428850 -0.701446 0.431719 -0.704625 0.430555 0.268929 0.270511 -0.694005 0.266184 -0.699935 0.432285 0.268279 0.00000 -0.2143 -0.1231 0.9445 0.9763 -29.6232 -29.7107 -30.0384 0.7153 -4.7599 -0.1461 0.1676 0.0801 -0.2477 0.7153 -4.7599 -0.1461 -5.8551 -4.7203 0.2994 -5.1464 -2.0918 26.2608 4.4425 2.7428 -14.3123 4.3165 -528.1041 -532.5668 -39.7636 5.7320 -7.5187 9.7750 -14.3161 -2.7972 -0.2502 -162.3105 -83.0930 -81.0749 12.6459 -43.3592 -2.3382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668468 RMSD=2.676e-09 PG=C01 [X(H10O5)] 0 1.7769385324 1.3318595456 0.5551936452 0 1.8428094575 2.28529192 0.6557185032 0 1.5273413565 1.16773583 -0.3838696016 0 -1.4772660724 -0.9843284726 -0.8396691724 0 -1.8325365468 -1.1148657987 0.8381378426 0 -1.0908990197 -0.7792465573 1.3957981276 0 0.9559210488 0.7384558131 -1.9677003174 0 0.1799417388 0.1297100695 -1.940223088 0 -2.6361897087 -0.7317900829 1.200320411 0 0.785190805 1.3597659716 -2.6803910601 0 -1.185800099 -0.9054497203 -1.7789287517 0 -1.1193492996 -1.8055560864 -2.1100931934 0 0.2487646829 -0.1224154086 2.2491283339 0 0.8231379539 0.4297771914 1.6675836675 0 0.8396485965 -0.7168387738 2.7199029878 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:1.7769,1.3319,.5552;1.8428,2.2853,.6557;1.5273,1.1677,-.3839;-1.4773,-.9843,-.8397;-1.8325,-1.1149,.8381;-1.0909,-.7792,1.3958;.9559,.7385,-1.9677;.1799,.1297,-1.9402;-2.6362,-.7318,1.2003;.7852,1.3598,-2.6804;-1.1858,-.9054,-1.7789;-1.1193,-1.8056,-2.1101;.2488,-.1224,2.2491;.8231,.4298,1.6676;.8396,-.7168,2.7199; 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/ CONF12 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 25 203.8933527154 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) -0.0094948909 0.000000 0.960977 0.000000 0.985431 1.558588 0.000000 4.230865 4.893823 3.723815 0.000000 4.369763 5.010241 4.241739 1.719969 0.000000 3.658945 4.306479 3.716603 2.277861 0.986738 0.000000 2.718675 3.172002 1.737620 3.187607 4.368412 4.219717 0.000000 3.197291 3.761725 2.305476 2.280052 3.649428 3.683786 0.986646 0.000000 4.914320 5.427781 4.842814 2.359754 0.961136 1.558328 5.010114 4.305321 0.000000 3.384280 3.620053 2.421089 3.741891 5.035508 4.970956 0.960783 1.557951 5.580356 0.000000 4.385373 5.028003 3.688553 0.986602 2.703916 3.178651 2.706479 1.721285 3.318089 3.135066 0.000000 5.033450 5.758397 4.338811 1.554508 3.110909 3.653135 3.286186 2.337150 3.796395 3.737884 0.961393 0.000000 2.705484 3.298028 3.198738 3.641805 2.703270 1.718807 4.361515 4.197496 3.129584 5.175401 4.346995 4.869036 0.000000 1.720726 2.346601 2.291058 3.684816 3.182218 2.280163 3.650781 3.676957 3.678929 4.446482 4.206793 4.800085 0.986415 0.000000 3.124363 3.778886 3.695666 4.255608 3.292421 2.341829 4.909687 4.782116 3.793522 5.786055 4.937358 5.324645 0.961307 1.556399 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:-1.9589,1.2173,.0526;-2.5217,1.471,.7891;-1.9545,.2321,.0324;1.4362,-1.3072,.0369;2.2836,.1806,.2002;1.6907,.9563,.0568;-1.7452,-1.4915,-.0369;-.796,-1.7584,-.0733;2.7897,.372,.9945;-2.1805,-2.1243,.5403;.8876,-2.115,-.104;1.2499,-2.5462,-.8833;.5451,2.218,-.1667;-.3827,1.8953,-.0777;.5709,2.7342,-.9772; 2.0600446 2.0503350 1.0488829 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= 6.06D-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 -382.370956883233 -382.382453063854 -0.011496180621 -382.382520700100 -0.000067636246 -382.382554840604 -0.000034140504 -382.382564954155 -0.000010113551 -382.382565013090 -0.000000058935 -382.382565015100 -0.000000002010 -382.382565015993 -0.000000000893 -382.382565016054 -0.000000000061 -382.382565016 9 3.811081067320e+02 -1.312606405186e+03 3.452318756137e+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. PT370.600S Fri Apr 21 22:53:41 2023 -19.12411 -19.12295 -19.12258 -19.12236 -19.12171 -1.02391 -1.01488 -1.01403 -0.99908 -0.99810 -0.54309 -0.53814 -0.53613 -0.53239 -0.53080 -0.43272 -0.42995 -0.38860 -0.38666 -0.35939 -0.32615 -0.32186 -0.32106 -0.32034 -0.31524 0.00474 0.03537 0.03735 0.06432 0.06644 0.11422 0.12349 0.12677 0.12869 0.14262 0.14849 0.15939 0.17190 0.18591 0.20072 0.20376 0.20694 0.22551 0.23479 0.24216 0.24764 0.26886 0.27464 0.28802 0.29222 0.29557 0.30370 0.32410 0.34392 0.36319 0.46504 0.47210 0.47617 0.48978 0.49317 0.52533 0.55833 0.56113 0.57564 0.58712 0.58818 0.60644 0.61480 0.63695 0.66221 0.69576 0.69995 0.71496 0.76719 0.77963 0.79015 0.80239 0.81238 0.82022 0.83648 0.84834 0.85239 0.86788 0.86932 0.89063 0.91282 0.93208 0.94131 0.94479 0.95485 1.00170 1.01376 1.02850 1.03443 1.05372 1.07935 1.08687 1.10023 1.11667 1.12236 1.13242 1.13413 1.14608 1.14960 1.15907 1.18201 1.19132 1.19481 1.20486 1.25070 1.26635 1.28139 1.29566 1.30720 1.33231 1.36157 1.38442 1.44094 1.47859 1.48678 1.49632 1.52028 1.55887 1.56647 1.57924 1.59023 1.60515 1.65049 1.67723 1.70538 1.75729 1.80645 1.86795 1.88386 1.89393 2.16738 2.17542 2.18649 2.20781 2.21334 2.67862 2.69726 2.70325 2.72667 2.75070 2.76639 2.77246 2.83153 2.83898 2.87685 3.02821 3.11179 3.13196 3.14125 3.15210 3.16315 3.16456 3.20572 3.28503 3.29019 3.31381 3.32706 3.33035 3.33725 3.35458 3.38886 3.40924 3.41772 3.42300 3.43049 3.51511 3.51632 3.53374 3.53939 3.54929 3.75831 3.77077 3.79315 3.79848 3.82587 3.98115 3.99227 3.99659 4.01409 4.01761 4.12259 4.14731 4.18794 4.21221 4.25671 4.27613 4.28233 4.30556 4.31871 4.35128 4.63169 4.63962 4.64735 4.64955 4.65438 4.81238 4.82334 4.84414 4.84517 4.87817 5.08240 5.08840 5.10279 5.11071 5.11252 5.12207 5.14704 5.17529 5.19155 5.20081 5.25209 5.25692 5.26521 5.26852 5.27796 5.37949 5.38825 5.39055 5.41786 5.42865 5.46569 5.48151 5.48614 5.50190 5.50812 5.54538 5.57838 5.58267 5.58698 5.59166 5.59647 5.61951 5.62917 5.70351 5.70705 5.78182 5.78413 5.79884 5.85691 5.86828 6.92335 6.93113 6.97564 6.99131 7.00290 7.00374 7.00881 7.04747 7.06271 7.09055 14.36656 14.37194 14.37513 14.37966 14.38089 14.39231 14.40572 14.40959 14.41965 14.42406 14.43650 14.43849 14.44682 14.45366 14.46919 14.65410 14.65644 14.65777 14.66415 14.66993 15.06358 15.06553 15.06736 15.06931 15.07809 49.98994 49.99946 50.01271 50.01714 50.01857 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 -0.695721 0.226235 0.466706 0.478775 -0.710503 0.480753 -0.697237 0.474357 0.229802 0.225452 -0.709820 0.231063 -0.712361 0.481413 0.231087 0.00000 -0.1996 -0.1065 0.8662 0.8952 -29.3852 -29.4732 -29.9418 0.6674 -4.4775 -0.1477 0.2149 0.1268 -0.3417 0.6674 -4.4775 -0.1477 -5.5966 -4.5261 0.2429 -4.9281 -1.9908 25.1073 4.3087 2.6927 -13.6923 4.2158 -526.2399 -530.3256 -39.3451 5.4568 -6.8229 9.5077 -14.1999 -2.5760 -0.2081 -162.0845 -82.6380 -80.6969 12.4158 -42.0550 -2.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.382565 RMSD=3.459e-09 Dipole=-0.1506623,0.3142316,-0.0511382 Quadrupole=-3.1453256,2.8423105,0.3030151,1.0036427,0.4036648,-1.0896737 PG=C01 [X(H10O5)] 0 1.7769385324 1.3318595456 0.5551936452 0 1.8428094575 2.28529192 0.6557185032 0 1.5273413565 1.16773583 -0.3838696016 0 -1.4772660724 -0.9843284726 -0.8396691724 0 -1.8325365468 -1.1148657987 0.8381378426 0 -1.0908990197 -0.7792465573 1.3957981276 0 0.9559210488 0.7384558131 -1.9677003174 0 0.1799417388 0.1297100695 -1.940223088 0 -2.6361897087 -0.7317900829 1.200320411 0 0.785190805 1.3597659716 -2.6803910601 0 -1.185800099 -0.9054497203 -1.7789287517 0 -1.1193492996 -1.8055560864 -2.1100931934 0 0.2487646829 -0.1224154086 2.2491283339 0 0.8231379539 0.4297771914 1.6675836675 0 0.8396485965 -0.7168387738 2.7199029878