Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF7 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:-.2817,.7362,2.1126;-.716,-.0731,1.7458;.2374,.4333,2.8589;-1.1069,-1.5342,.1395;-.6815,-1.5678,-1.4733;-.2845,-2.3875,-1.7687;1.0976,.3654,-1.9443;1.1038,.9741,-1.165;-.0351,-.854,-1.6942;2.009,.0928,-2.0577;-1.383,-1.4508,1.0849;-2.3396,-1.3959,1.0642;1.1474,1.9164,.2101;.7297,2.7691,.0802;.6414,1.4833,.941; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070865/Gau-94663.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070865/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF7/o #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/ CONF7 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 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.989 0.9583 1.6682 1.6672 1.6683 0.9885 0.9575 0.988 0.9888 1.683 0.958 1.6675 0.9584 0.9584 0.9889 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 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.5515 110.4245 112.8738 114.908 111.6145 106.158 109.4554 105.2228 116.8512 109.7005 111.1333 105.2492 112.3142 110.4053 105.4763 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 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7577 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 177.6863 177.9026 176.0533 177.564 178.4749 176.7495 176.8627 177.9808 177.8592 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 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 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -121.8158 122.1843 -0.3605 -116.3604 -4.4166 116.0814 113.5713 -125.9307 -13.4163 104.845 -138.1347 -19.8734 128.082 -113.5672 6.6335 124.9844 -106.3626 11.3333 128.5653 -113.7387 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 260 175 207.3776998466 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= 6.84D-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) 0.00012 0.00077 0.00325 0.00389 0.00500 0.01205 0.01320 0.01490 0.01807 0.01883 0.02079 0.02153 0.02571 0.03024 0.03292 0.03773 0.06279 0.06531 0.07657 0.07921 0.08054 0.08767 0.09241 0.09646 0.10418 0.11469 0.12470 0.15094 0.16023 0.48369 0.48694 0.49754 0.50037 0.50375 0.55817 0.55958 0.56011 0.56153 0.61708 -3.24525698e-08 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 1.86467 1.81629 3.25065 3.24808 3.25182 1.86408 1.81601 1.86225 1.86452 3.28407 1.81566 3.25299 1.81662 1.81679 1.86440 1.85459 1.94973 2.10687 2.08425 1.96925 1.85702 1.96657 1.85443 2.18145 1.95565 2.07931 1.85152 2.06680 1.95206 1.84793 3.05790 3.07021 3.07637 3.02628 3.06265 3.12492 3.12783 3.12202 3.16595 3.09357 -2.01175 2.11038 0.29717 -1.86389 -0.25702 1.98810 1.93423 -2.10384 0.06360 2.34074 -2.23956 0.03758 1.96918 -2.03707 -0.22221 2.05473 -2.01663 0.12976 1.83338 -2.30342 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00005 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00016 -0.00011 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00007 -0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00007 -0.00000 -0.00002 -0.00002 -0.00003 0.00008 0.00017 0.00000 0.00008 0.00000 0.00079 0.00092 0.00063 0.00076 -0.00043 -0.00041 -0.00054 -0.00051 0.00049 0.00059 0.00066 0.00076 -0.00090 -0.00094 -0.00071 -0.00074 0.00001 -0.00001 -0.00008 -0.00009 0.00001 -0.00001 -0.00025 -0.00019 -0.00021 0.00000 -0.00002 -0.00003 -0.00002 -0.00016 -0.00002 -0.00021 -0.00001 -0.00002 0.00000 -0.00005 0.00004 -0.00029 0.00001 0.00013 0.00004 0.00001 -0.00003 -0.00008 -0.00012 -0.00014 -0.00008 0.00008 -0.00004 -0.00004 0.00007 -0.00002 -0.00001 -0.00006 0.00005 0.00012 -0.00011 -0.00007 0.00001 0.00002 0.00030 0.00066 -0.00005 0.00031 0.00016 0.00022 -0.00013 -0.00007 -0.00019 -0.00033 -0.00033 -0.00047 0.00033 -0.00003 0.00011 -0.00025 0.00003 0.00001 0.00019 0.00017 0.00002 -0.00001 -0.00027 -0.00024 -0.00022 -0.00000 -0.00003 -0.00004 -0.00004 -0.00016 -0.00002 -0.00016 -0.00001 -0.00002 0.00000 -0.00004 0.00009 -0.00045 -0.00010 0.00013 0.00001 0.00003 -0.00002 -0.00003 -0.00019 -0.00016 -0.00008 0.00013 -0.00009 -0.00004 0.00000 -0.00002 -0.00003 -0.00008 0.00002 0.00020 0.00006 -0.00007 0.00009 0.00002 0.00109 0.00158 0.00059 0.00107 -0.00028 -0.00019 -0.00067 -0.00058 0.00030 0.00026 0.00032 0.00029 -0.00057 -0.00097 -0.00060 -0.00100 0.00004 0.00001 0.00011 0.00008 1.86469 1.81628 3.25037 3.24784 3.25160 1.86407 1.81599 1.86222 1.86448 3.28391 1.81564 3.25283 1.81661 1.81677 1.86440 1.85455 1.94982 2.10641 2.08415 1.96938 1.85703 1.96659 1.85441 2.18142 1.95546 2.07915 1.85144 2.06693 1.95197 1.84790 3.05790 3.07018 3.07634 3.02620 3.06267 3.12512 3.12790 3.12196 3.16604 3.09359 -2.01066 2.11196 0.29775 -1.86282 -0.25729 1.98791 1.93356 -2.10442 0.06389 2.34100 -2.23924 0.03787 1.96861 -2.03803 -0.22281 2.05374 -2.01659 0.12977 1.83349 -2.30334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001672 0.000476 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.622588e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9867 0.9611 1.7202 1.7188 1.7208 0.9864 0.961 0.9855 0.9867 1.7379 0.9608 1.7214 0.9613 0.9614 0.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 106.2603 111.7114 120.7146 119.4185 112.83 106.3993 112.676 106.251 124.9879 112.0507 119.1359 106.0843 118.4192 111.8448 105.8787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 1 1 5 7 5 2 4 8 9 15 2 4 8 9 11 11 13 7 13 11 11 13 7 7 13 4 1 5 7 13 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.2048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9099 176.2633 173.3931 175.477 179.0449 179.2117 178.8788 181.3955 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 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 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 -115.2647 120.9157 17.0265 -106.793 -14.7261 113.9096 110.8234 -120.5409 3.6439 134.1145 -128.3174 2.1532 112.8254 -116.7154 -12.7317 117.7275 -115.5443 7.4349 105.0447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099384454 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:-.2817,.7362,2.1126;-.716,-.0731,1.7458;.2374,.4333,2.8589;-1.1069,-1.5342,.1395;-.6815,-1.5678,-1.4733;-.2845,-2.3875,-1.7687;1.0976,.3654,-1.9443;1.1037,.9741,-1.165;-.0351,-.854,-1.6942;2.009,.0928,-2.0577;-1.383,-1.4508,1.0849;-2.3396,-1.3959,1.0642;1.1474,1.9164,.2101;.7297,2.7691,.0802;.6414,1.4833,.941; 0.000000 0.988988 0.000000 0.958288 1.550677 0.000000 3.119077 2.206304 3.615768 0.000000 4.281026 3.549386 4.859802 1.668285 0.000000 4.982150 4.230146 5.444659 2.246215 0.957497 0.000000 4.300985 4.135003 4.880119 3.579126 2.669161 3.085396 0.000000 3.566378 3.589021 4.151541 3.588863 3.121463 3.686745 0.988834 0.000000 4.132954 3.592632 4.739482 2.230154 0.987987 1.555453 1.683035 2.217889 0.000000 4.801330 4.681833 5.237145 4.145227 3.215234 3.390477 0.957994 1.546938 2.281856 0.000000 2.655506 1.667212 3.053332 0.988478 2.655265 3.197996 4.316022 4.138380 3.145856 4.874839 0.000000 3.143199 2.202377 3.634329 1.547283 3.036150 3.637641 4.895712 4.737433 3.635019 5.556344 0.958450 0.000000 2.656087 3.128684 3.169213 4.122236 4.279983 4.948654 2.655048 1.667544 3.563649 3.034910 4.301837 4.884646 0.000000 3.047332 3.597556 3.663246 4.679188 4.818109 5.571187 3.164180 2.216478 4.106181 3.656536 4.824970 5.266508 0.958379 0.000000 1.668227 2.216436 2.223531 3.578249 4.109530 4.814832 3.127723 2.215486 3.586761 3.577138 3.567568 4.146234 0.988852 1.549866 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:1.1146,-1.9604,.0466;1.5476,-1.0713,.0318;1.4228,-2.383,.8495;1.5017,1.1344,.0155;.2522,2.2287,-.1401;.2376,2.921,.5212;-2.0713,.929,.0514;-1.8894,-.0395,-.0296;-.6289,1.7843,-.0924;-2.5522,1.0268,.8741;2.2186,.4548,.0514;2.7509,.6083,-.7307;-1.5223,-1.6655,-.0754;-1.7785,-2.0732,-.904;-.5452,-1.8005,-.0059; 2.1497961 2.1286622 1.0863609 -19.12581 -19.12490 -19.12456 -19.12417 -19.12348 -1.03199 -1.02115 -1.02061 -1.00265 -1.00160 -0.54649 -0.54107 -0.53946 -0.53874 -0.53629 -0.43799 -0.43540 -0.39305 -0.38952 -0.36286 -0.32846 -0.32404 -0.32357 -0.32249 -0.31678 0.00329 0.03548 0.03860 0.06659 0.06897 0.11082 0.12127 0.12910 0.13088 0.14496 0.15188 0.16460 0.17154 0.18273 0.19845 0.20330 0.21548 0.22830 0.23542 0.24380 0.25055 0.27384 0.28457 0.30040 0.30365 0.30723 0.32421 0.34416 0.36408 0.38341 0.47326 0.48547 0.48820 0.51308 0.51969 0.57544 0.58129 0.58200 0.63483 0.63977 0.87671 0.92931 0.93761 0.95636 0.95766 0.97854 1.02380 1.02805 1.02962 1.03285 1.08407 1.08819 1.09563 1.09894 1.11183 1.20875 1.24205 1.26387 1.27791 1.28912 1.30404 1.30851 1.32654 1.37196 1.37588 1.38890 1.39603 1.41233 1.43641 1.45931 1.56702 1.59095 1.60489 1.62329 1.62810 1.68851 1.76300 1.76942 1.78419 1.81372 2.01440 2.02227 2.02491 2.02929 2.03830 2.28374 2.31685 2.31920 2.33966 2.34354 2.51602 2.52681 2.54553 2.56588 2.58959 2.68762 2.69414 2.72374 2.75652 2.76375 3.09423 3.10439 3.11491 3.11537 3.12923 3.13555 3.14752 3.17820 3.19276 3.20704 3.29935 3.30883 3.31472 3.32428 3.33641 3.62793 3.66558 3.71114 3.73171 3.76627 3.88712 3.89791 3.90338 3.91802 3.92497 4.95578 4.97453 4.97984 4.98863 5.00155 5.35768 5.36164 5.40593 5.40919 5.43444 5.66592 5.67508 5.67656 5.68105 5.68609 49.86183 49.86371 49.91825 49.92004 49.93568 1-A. 0.1720 0.2393 1.1170 1.1552 -32.2013 -30.3338 -30.5769 0.0952 -2.7608 4.1577 -1.1639 0.7035 0.4604 0.0952 -2.7608 4.1577 3.8051 9.1485 0.9842 1.6526 -0.1059 -3.9279 -1.9706 -3.5930 15.8906 -18.4101 -530.3628 -492.9321 -37.4219 1.5742 -51.9842 0.9500 30.7129 -2.4949 4.0712 -180.6928 -80.8304 -85.5276 8.8237 25.0481 -0.9073 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:-.1769,.6747,2.1935;-.7196,-.0585,1.8174;.2736,.3101,2.9603;-1.2241,-1.5231,.1438;-.5575,-1.7432,-1.4273;-.0947,-2.5597,-1.6336;1.0471,.3785,-1.9902;1.0998,.9828,-1.212;.0422,-1.0083,-1.6945;1.93,.3486,-2.3678;-1.5783,-1.331,1.0442;-2.5319,-1.2598,.9456;1.1468,1.9508,.2107;.7793,2.8384,.1725;.7023,1.5071,.9715; 0.000000 0.986741 0.000000 0.961141 1.558382 0.000000 3.182495 2.280437 3.679180 0.000000 4.370447 3.659525 4.915017 1.720789 0.000000 5.011431 4.307612 5.429095 2.347155 0.960994 0.000000 4.369024 4.220119 5.010939 3.650756 2.718951 3.172318 0.000000 3.649943 3.684010 4.306149 3.676757 3.197479 3.762164 0.986661 0.000000 4.242284 3.716985 4.843440 2.290887 0.985462 1.558650 1.737854 2.305584 0.000000 5.034899 4.970097 5.579711 4.445212 3.383449 3.618939 0.960805 1.557957 2.420362 0.000000 2.703268 1.718808 3.129562 0.986426 2.705559 3.298667 4.361402 4.197173 3.198556 5.174040 0.000000 3.293274 2.342519 3.793978 1.556471 3.124516 3.779151 4.910369 4.782697 3.695926 5.785711 0.961316 0.000000 2.704093 3.178463 3.318834 4.206427 4.385543 5.028654 2.706617 1.721408 3.688646 3.135097 4.346400 4.937745 0.000000 3.111284 3.653020 3.797288 4.799716 5.033569 5.758916 3.286317 2.337264 4.338878 3.738473 4.868440 5.325138 0.961404 0.000000 1.720168 2.277816 2.360440 3.684842 4.231437 4.894907 3.188076 2.280459 3.724276 3.741658 3.641541 4.256315 0.986596 1.554575 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:-2.2827,-.196,.2006;-1.6845,-.9675,.0569;-2.7875,-.3912,.9949;.3956,-1.8924,-.0779;1.9673,-1.2042,.0526;2.5325,-1.4542,.7885;1.7353,1.5034,-.0367;.7843,1.7637,-.0734;1.9562,-.219,.0324;2.1655,2.1377,.5426;-.5302,-2.2212,-.1669;-.5523,-2.7387,-.9768;-.9019,2.1088,-.1045;-1.2669,2.5375,-.8839;-1.4453,1.2976,.0368; 2.0602080 2.0497779 1.0488140 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= 9.23D-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 6.76682642e-02 9.41623297e-02 4.39444170e-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 0.000273922 0.002012223 -0.001037491 -0.000517244 -0.001554295 0.000456271 0.001277576 -0.000778859 0.003680672 -0.000352437 -0.000517887 -0.001402005 -0.002348673 0.000749866 0.001483997 0.001182141 -0.003432920 -0.002111503 -0.002453135 -0.000361214 -0.001149764 0.001108520 0.000971720 0.000879289 0.000986031 0.000457524 -0.001334871 0.003731263 -0.000454060 -0.001372699 0.001396172 0.000519817 0.001553829 -0.003950115 -0.000915827 0.000305115 0.001257771 -0.001055511 -0.001362215 -0.000710927 0.003941442 0.000088459 -0.000880866 0.000417981 0.001322915 0.003950115 0.001673456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366842537857 -382.366846473160 -0.000003935303 -382.366846503875 -0.000000030715 -382.366846511997 -0.000000008123 -382.366846514529 -0.000000002531 -382.366846514561 -0.000000000033 -382.366846514574 -0.000000000012 -382.366846515 7 3.811491930986e+02 -1.312556952749e+03 3.451653326673e+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) PT4471.600S Sat Apr 22 00:02:46 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 -0.700301 0.433415 0.264615 0.432076 -0.705701 0.263908 -0.697725 0.433485 0.445121 0.261415 -0.691899 0.262563 -0.702918 0.265089 0.436858 0.00000 -19.12472 -19.12353 -19.12321 -19.12297 -19.12242 -1.02561 -1.01661 -1.01579 -1.00093 -0.99996 -0.54496 -0.54002 -0.53801 -0.53411 -0.53262 -0.43301 -0.43026 -0.38866 -0.38669 -0.35901 -0.32626 -0.32200 -0.32099 -0.32025 -0.31512 0.00577 0.03652 0.03849 0.06570 0.06738 0.11453 0.12285 0.12707 0.12923 0.14401 0.14967 0.16047 0.17322 0.18710 0.20379 0.20599 0.21199 0.22815 0.23624 0.24390 0.24949 0.27610 0.28233 0.29025 0.29516 0.29890 0.30915 0.33131 0.34976 0.37108 0.48639 0.48944 0.49523 0.50914 0.51194 0.56613 0.59189 0.59496 0.62647 0.63238 0.89010 0.93782 0.94680 0.95733 0.97106 0.98637 1.02610 1.02943 1.03239 1.03751 1.07329 1.07698 1.07749 1.08357 1.11733 1.23740 1.25993 1.26921 1.28799 1.29384 1.29712 1.30112 1.32593 1.35626 1.35964 1.36702 1.39357 1.41459 1.42578 1.45411 1.54170 1.58420 1.59841 1.61280 1.61928 1.70223 1.74852 1.76196 1.77814 1.80642 2.01742 2.02395 2.02696 2.02763 2.03293 2.30700 2.30904 2.31525 2.31646 2.32629 2.46115 2.48996 2.49324 2.50094 2.50741 2.67777 2.68332 2.69998 2.73355 2.73798 3.10274 3.10879 3.11248 3.11661 3.12217 3.13681 3.14019 3.17805 3.18470 3.20344 3.29681 3.30653 3.31244 3.31408 3.32157 3.65160 3.68828 3.70625 3.72541 3.74761 3.88256 3.88852 3.89476 3.90735 3.91143 4.95052 4.97090 4.97523 4.97765 4.98761 5.37709 5.38172 5.38805 5.39309 5.40483 5.65033 5.65641 5.65973 5.67036 5.67564 49.85578 49.85918 49.90842 49.91060 49.92340 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 -0.701468 0.431736 0.268953 0.432324 -0.700771 0.267166 -0.704465 0.430550 0.436249 0.270398 -0.700043 0.268335 -0.694037 0.266192 0.428879 0.00000 8.39469723e-02 4.69711220e-02 3.72828433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2134 0.1194 0.9476 0.9787 -29.6343 -29.6994 -30.0348 0.7068 4.7658 0.1842 0.1552 0.0901 -0.2453 0.7068 4.7658 0.1842 5.8142 4.7261 0.3036 5.1041 2.0125 26.2218 -4.4178 -2.7474 -14.2386 4.6116 -528.3691 -532.1553 -39.7803 5.3543 7.8240 9.9994 15.2355 2.7972 0.2675 -162.4557 -83.0571 -81.0735 -13.1568 43.1062 -2.3233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668465 3.98E-9 9.687E-6 0.57841,1.1708025,-1.7492125,-1.27353,-2.7690201,1.0969497 C01 [X(H10O5)] 0.3256963 -0.2029991 0.0311083 -0.000014734 0.000006447 -0.000007181 0.000009379 -0.000004140 0.000003576 0.000004480 0.000002543 -0.000012985 -0.000006174 0.000002326 0.000002204 0.000026762 0.000012770 -0.000000753 -0.000009917 0.000013907 0.000006549 0.000007779 0.000002221 0.000015825 0.000002878 -0.000010971 -0.000011521 -0.000016311 -0.000020546 0.000000587 -0.000012874 0.000005168 0.000007500 -0.000004691 -0.000001953 0.000006070 0.000012268 -0.000001422 -0.000007620 -0.000006542 0.000004682 -0.000014057 0.000004098 -0.000010874 0.000011785 0.000003597 -0.000000158 0.000000021 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:-.1769,.6747,2.1935;-.7196,-.0585,1.8174;.2736,.3101,2.9603;-1.2241,-1.5231,.1438;-.5575,-1.7432,-1.4273;-.0947,-2.5597,-1.6336;1.0471,.3785,-1.9902;1.0998,.9828,-1.212;.0422,-1.0083,-1.6945;1.93,.3486,-2.3678;-1.5783,-1.331,1.0442;-2.5319,-1.2598,.9456;1.1468,1.9508,.2107;.7793,2.8384,.1725;.7023,1.5071,.9715; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF7 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:-.1769,.6747,2.1935;-.7196,-.0585,1.8174;.2736,.3101,2.9603;-1.2241,-1.5231,.1438;-.5575,-1.7432,-1.4273;-.0947,-2.5597,-1.6336;1.0471,.3785,-1.9902;1.0998,.9828,-1.212;.0422,-1.0083,-1.6945;1.93,.3486,-2.3678;-1.5783,-1.331,1.0442;-2.5319,-1.2598,.9456;1.1468,1.9508,.2107;.7793,2.8384,.1725;.7023,1.5071,.9715; Optimization 5H2O-solo/ CONF7 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/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9867 0.9611 1.7202 1.7188 1.7208 0.9864 0.961 0.9855 0.9867 1.7379 0.9608 1.7214 0.9613 0.9614 0.9866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 106.2603 111.7114 120.7146 119.4185 112.83 106.3993 112.676 106.251 124.9879 112.0507 119.1359 106.0843 118.4192 111.8448 105.8787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9099 176.2633 173.3931 175.477 179.0449 179.2117 178.8788 181.3955 177.2485 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 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 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -115.2647 120.9157 17.0265 -106.793 -14.7261 113.9096 110.8234 -120.5409 3.6439 134.1145 -128.3174 2.1532 112.8254 -116.7154 -12.7317 117.7275 -115.5443 7.4349 105.0447 -131.9761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00319 0.00417 0.00775 0.00837 0.01028 0.01212 0.01466 0.01585 0.01670 0.01778 0.02016 0.02107 0.02208 0.02359 0.02372 0.02389 0.02531 0.02650 0.02706 0.06907 0.07188 0.07222 0.07349 0.07868 0.43983 0.44118 0.45150 0.45827 0.46154 0.54207 0.54243 0.54302 0.54334 0.54417 Angle between quadratic step and forces= 75.55 degrees. 1 2 0.00102494 0.00000071 0.00000061 0.00000015 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 1.86467 1.81629 3.25065 3.24808 3.25182 1.86408 1.81601 1.86225 1.86452 3.28407 1.81566 3.25299 1.81662 1.81679 1.86440 1.85459 1.94973 2.10687 2.08425 1.96925 1.85702 1.96657 1.85443 2.18145 1.95565 2.07931 1.85152 2.06680 1.95206 1.84793 3.05790 3.07021 3.07637 3.02628 3.06265 3.12492 3.12783 3.12202 3.16595 3.09357 -2.01175 2.11038 0.29717 -1.86389 -0.25702 1.98810 1.93423 -2.10384 0.06360 2.34074 -2.23956 0.03758 1.96918 -2.03707 -0.22221 2.05473 -2.01663 0.12976 1.83338 -2.30342 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00051 -0.00025 -0.00039 0.00001 -0.00003 -0.00006 -0.00003 -0.00027 -0.00003 -0.00036 -0.00001 -0.00002 0.00004 -0.00012 0.00047 -0.00161 -0.00028 0.00048 0.00004 0.00033 0.00001 0.00048 -0.00069 -0.00014 -0.00010 0.00094 -0.00050 -0.00007 0.00013 0.00005 -0.00030 -0.00020 0.00050 -0.00000 0.00012 -0.00027 -0.00003 0.00017 0.00126 0.00218 -0.00059 0.00032 0.00120 0.00219 0.00013 0.00111 0.00089 0.00189 0.00093 0.00193 -0.00003 -0.00075 -0.00027 -0.00099 -0.00174 -0.00152 -0.00265 -0.00243 0.00002 -0.00000 -0.00051 -0.00025 -0.00039 0.00001 -0.00003 -0.00006 -0.00003 -0.00027 -0.00003 -0.00036 -0.00001 -0.00002 0.00004 -0.00012 0.00047 -0.00161 -0.00028 0.00048 0.00003 0.00033 0.00001 0.00048 -0.00069 -0.00014 -0.00010 0.00094 -0.00050 -0.00007 0.00013 0.00005 -0.00030 -0.00020 0.00050 -0.00000 0.00012 -0.00027 -0.00003 0.00017 0.00126 0.00218 -0.00059 0.00032 0.00120 0.00219 0.00013 0.00111 0.00089 0.00189 0.00093 0.00193 -0.00003 -0.00075 -0.00027 -0.00099 -0.00174 -0.00152 -0.00265 -0.00243 1.86469 1.81629 3.25014 3.24783 3.25143 1.86409 1.81598 1.86220 1.86449 3.28380 1.81563 3.25263 1.81661 1.81677 1.86444 1.85447 1.95020 2.10526 2.08396 1.96973 1.85705 1.96690 1.85444 2.18193 1.95496 2.07917 1.85142 2.06774 1.95156 1.84786 3.05803 3.07025 3.07607 3.02608 3.06315 3.12492 3.12795 3.12175 3.16592 3.09374 -2.01049 2.11255 0.29658 -1.86357 -0.25581 1.99028 1.93436 -2.10272 0.06449 2.34263 -2.23863 0.03951 1.96914 -2.03781 -0.22248 2.05375 -2.01837 0.12824 1.83073 -2.30584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.003716 0.001025 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.397239e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8850745107 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) -0.0094940423 0.000000 0.986741 0.000000 0.961141 1.558382 0.000000 3.182495 2.280437 3.679180 0.000000 4.370447 3.659525 4.915017 1.720789 0.000000 5.011431 4.307612 5.429095 2.347155 0.960994 0.000000 4.369024 4.220119 5.010939 3.650756 2.718951 3.172318 0.000000 3.649943 3.684010 4.306149 3.676757 3.197479 3.762164 0.986661 0.000000 4.242284 3.716985 4.843440 2.290887 0.985462 1.558650 1.737854 2.305584 0.000000 5.034899 4.970097 5.579711 4.445212 3.383449 3.618939 0.960805 1.557957 2.420362 0.000000 2.703268 1.718808 3.129562 0.986426 2.705559 3.298667 4.361402 4.197173 3.198556 5.174040 0.000000 3.293274 2.342519 3.793978 1.556471 3.124516 3.779151 4.910369 4.782697 3.695926 5.785711 0.961316 0.000000 2.704093 3.178463 3.318834 4.206427 4.385543 5.028654 2.706617 1.721408 3.688646 3.135097 4.346400 4.937745 0.000000 3.111284 3.653020 3.797288 4.799716 5.033569 5.758916 3.286317 2.337264 4.338878 3.738473 4.868440 5.325138 0.961404 0.000000 1.720168 2.277816 2.360440 3.684842 4.231437 4.894907 3.188076 2.280459 3.724276 3.741658 3.641541 4.256315 0.986596 1.554575 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:-2.2827,-.196,.2006;-1.6845,-.9675,.0569;-2.7875,-.3912,.9949;.3956,-1.8924,-.0779;1.9673,-1.2042,.0526;2.5325,-1.4542,.7885;1.7353,1.5034,-.0367;.7843,1.7637,-.0734;1.9562,-.219,.0324;2.1655,2.1377,.5426;-.5302,-2.2212,-.1669;-.5523,-2.7387,-.9768;-.9019,2.1088,-.1045;-1.2669,2.5375,-.8839;-1.4453,1.2976,.0368; 2.0602080 2.0497779 1.0488140 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= 9.23D-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 -382.366846514578 -382.366846515 1 3.811491924786e+02 -1.312556946583e+03 3.451653271215e+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= 2.62D-08 1.74D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.11D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 251 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. 47.120 0.054 46.829 0.639 -0.082 37.305 51.470 0.173 51.270 1.305 0.062 46.832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1739.800S Sat Apr 22 00:10:18 2023 -19.12472 -19.12353 -19.12321 -19.12297 -19.12242 -1.02561 -1.01661 -1.01579 -1.00093 -0.99996 -0.54496 -0.54002 -0.53801 -0.53411 -0.53262 -0.43301 -0.43026 -0.38866 -0.38669 -0.35901 -0.32626 -0.32200 -0.32099 -0.32025 -0.31512 0.00577 0.03652 0.03849 0.06570 0.06738 0.11453 0.12285 0.12707 0.12923 0.14401 0.14967 0.16047 0.17322 0.18710 0.20379 0.20599 0.21199 0.22815 0.23624 0.24390 0.24949 0.27610 0.28233 0.29025 0.29516 0.29890 0.30915 0.33131 0.34976 0.37108 0.48639 0.48944 0.49523 0.50914 0.51194 0.56613 0.59189 0.59496 0.62647 0.63238 0.89010 0.93782 0.94680 0.95733 0.97106 0.98637 1.02610 1.02943 1.03239 1.03751 1.07329 1.07698 1.07749 1.08357 1.11733 1.23740 1.25993 1.26921 1.28799 1.29384 1.29712 1.30112 1.32593 1.35626 1.35964 1.36702 1.39357 1.41459 1.42578 1.45411 1.54170 1.58420 1.59841 1.61280 1.61928 1.70223 1.74852 1.76196 1.77814 1.80642 2.01742 2.02395 2.02696 2.02763 2.03293 2.30700 2.30904 2.31525 2.31646 2.32629 2.46115 2.48996 2.49324 2.50094 2.50741 2.67777 2.68332 2.69998 2.73355 2.73798 3.10274 3.10879 3.11248 3.11661 3.12217 3.13681 3.14019 3.17805 3.18470 3.20344 3.29681 3.30653 3.31244 3.31408 3.32157 3.65160 3.68828 3.70625 3.72541 3.74761 3.88256 3.88852 3.89476 3.90735 3.91143 4.95052 4.97090 4.97523 4.97765 4.98761 5.37709 5.38172 5.38805 5.39309 5.40483 5.65033 5.65641 5.65973 5.67036 5.67564 49.85578 49.85918 49.90842 49.91060 49.92340 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 -0.701468 0.431736 0.268953 0.432324 -0.700771 0.267166 -0.704465 0.430550 0.436249 0.270398 -0.700043 0.268335 -0.694037 0.266192 0.428879 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000779 0.002645 -0.003517 0.000616 0.001034 -0.00000 8.39470660e-02 4.69711087e-02 3.72828475e-01 4.71203516e+01 5.36673044e-02 4.68290355e+01 6.39472050e-01 -8.17273062e-02 3.73054497e+01 -0.8773 0.0009 0.0011 0.0015 3.6914 4.2667 26.6346 47.1579 71.0621 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 26.6225 47.1569 71.0621 75.3485 185.3353 188.3807 202.9375 235.1656 246.3725 249.6445 275.1733 308.9948 313.2453 315.0782 429.6325 446.2151 473.2384 487.7592 557.9362 747.1878 835.3241 895.5107 919.8571 1026.9852 1641.3236 1651.8354 1666.8111 1685.2182 1698.8638 3299.7979 3390.6740 3400.8972 3449.3571 3459.8647 3883.8260 3885.1326 3887.5697 3888.8606 3891.8204 3.7195 4.6787 8.0540 7.2741 1.1234 5.7529 1.0446 1.1374 3.7618 4.4827 1.2467 2.0968 2.7085 2.7285 1.0492 1.0712 1.0693 1.0524 1.0844 1.0560 1.0677 1.0488 1.0405 1.0420 1.0818 1.0782 1.0733 1.0704 1.0667 1.0662 1.0646 1.0644 1.0624 1.0620 1.0667 1.0667 1.0670 1.0672 1.0670 0.0016 0.0061 0.0240 0.0243 0.0227 0.1203 0.0253 0.0371 0.1345 0.1646 0.0556 0.1180 0.1566 0.1596 0.1141 0.1257 0.1411 0.1475 0.1989 0.3474 0.4389 0.4955 0.5187 0.6475 1.7171 1.7334 1.7569 1.7911 1.8139 6.8400 7.2109 7.2531 7.4473 7.4905 9.4797 9.4866 9.5008 9.5089 9.5217 3.9160 0.0248 0.4832 1.3152 3.6691 0.3842 106.0712 123.2472 10.8397 112.0630 305.4480 36.5247 15.3282 13.1846 52.3637 13.2422 16.8691 26.1222 72.8205 41.5916 255.5043 209.9325 225.7035 16.6870 90.8154 20.7661 85.2766 58.4675 6.2741 25.8431 2366.6597 2191.7333 80.1458 78.6365 68.0296 77.3408 57.9092 54.4152 70.4709 -0.01 0.01 0.01 -0.01 0.00 0.08 -0.01 0.09 0.03 -0.01 -0.00 0.03 0.01 0.01 -0.25 0.26 -0.12 -0.49 0.01 0.04 0.25 0.01 0.01 0.09 0.00 0.02 -0.07 -0.17 -0.10 0.53 -0.02 -0.02 0.15 -0.09 -0.08 0.20 0.01 -0.02 -0.17 0.08 -0.10 -0.24 -0.01 -0.01 -0.13 0.05 0.00 0.31 0.01 0.01 0.12 0.26 -0.01 0.44 -0.01 0.02 -0.15 -0.02 -0.01 0.10 -0.12 -0.03 0.17 -0.01 -0.01 0.09 -0.01 -0.02 -0.05 -0.00 -0.01 0.12 -0.09 0.03 0.10 -0.01 0.06 -0.25 -0.00 0.25 -0.37 -0.01 -0.05 -0.25 -0.01 -0.24 -0.35 -0.00 -0.01 -0.04 0.02 0.11 -0.01 0.11 0.18 0.01 0.02 0.06 -0.02 0.20 0.02 0.02 0.32 -0.23 -0.04 0.15 -0.14 0.12 -0.28 -0.29 0.05 -0.25 -0.15 0.02 0.12 -0.23 -0.01 -0.13 -0.13 -0.24 0.14 0.19 0.03 0.05 0.11 0.08 -0.18 0.21 -0.02 -0.10 0.15 -0.10 -0.18 0.21 -0.03 0.39 0.03 0.00 0.26 -0.06 -0.05 0.34 0.05 -0.03 -0.04 -0.28 -0.04 -0.18 -0.01 0.01 -0.14 0.03 -0.01 -0.14 0.02 0.03 -0.10 0.17 -0.00 -0.24 -0.01 0.00 -0.05 -0.02 0.01 -0.02 -0.34 -0.01 -0.03 -0.29 -0.04 -0.06 0.30 -0.01 -0.08 0.22 -0.05 0.10 0.19 -0.05 0.01 0.01 -0.00 0.03 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.05 0.16 -0.02 -0.01 0.06 0.52 -0.06 -0.37 0.00 -0.00 -0.06 -0.01 -0.07 -0.16 -0.01 -0.01 0.06 -0.27 -0.27 0.44 -0.00 0.01 -0.01 0.06 0.27 -0.17 -0.01 -0.00 0.00 -0.13 0.17 0.16 -0.03 0.00 -0.03 0.24 0.03 -0.06 0.25 0.01 -0.03 0.22 0.07 -0.06 0.07 0.25 0.00 -0.21 0.14 -0.04 -0.30 0.12 0.02 -0.19 -0.18 -0.00 -0.20 -0.16 0.02 -0.22 0.16 -0.02 -0.16 -0.23 0.03 0.06 0.23 0.06 0.02 0.17 0.10 0.11 -0.22 0.04 0.16 -0.20 0.03 0.09 -0.23 0.01 -0.02 0.00 -0.01 -0.02 0.02 -0.11 0.35 0.09 0.25 0.02 0.01 -0.12 0.02 -0.02 -0.01 -0.29 0.09 0.26 0.02 0.02 -0.02 0.01 -0.01 -0.12 -0.02 -0.02 -0.08 -0.18 -0.22 0.38 0.01 0.02 -0.01 -0.01 -0.36 0.23 -0.00 -0.01 -0.01 -0.17 0.30 0.24 -0.02 -0.02 -0.12 -0.02 0.03 -0.03 -0.03 0.04 -0.12 0.51 0.23 0.36 -0.03 -0.04 0.04 0.01 0.02 0.03 0.35 -0.08 -0.27 -0.03 -0.01 0.03 -0.03 0.02 0.05 0.04 0.02 0.10 0.12 0.27 -0.39 -0.03 -0.02 -0.01 0.04 -0.13 0.05 0.01 -0.04 0.01 -0.01 0.12 0.10 0.01 -0.07 -0.12 -0.18 0.07 0.06 -0.23 0.06 -0.03 -0.18 -0.01 0.04 0.06 -0.06 -0.02 0.02 0.19 0.01 0.13 0.26 -0.05 -0.11 -0.15 -0.02 -0.11 -0.11 0.02 -0.10 0.20 -0.01 -0.11 -0.32 0.17 0.10 -0.16 -0.06 0.25 -0.37 0.08 0.17 0.07 0.01 0.38 -0.07 -0.17 0.06 0.16 0.06 0.10 0.19 -0.01 -0.04 0.08 0.05 -0.22 0.21 -0.20 -0.15 -0.18 -0.04 0.22 -0.04 0.01 0.02 0.18 0.25 -0.16 0.16 -0.04 -0.22 -0.01 0.01 0.07 -0.04 -0.09 -0.34 0.03 0.23 -0.17 -0.10 -0.03 -0.23 -0.06 -0.06 0.06 -0.19 0.05 0.19 -0.32 -0.08 0.04 -0.17 0.10 -0.02 0.00 -0.00 0.00 -0.01 0.15 -0.05 0.14 0.01 -0.02 0.01 0.02 0.03 0.04 -0.03 -0.24 0.07 0.19 -0.02 -0.04 0.03 0.01 0.02 -0.07 0.01 0.04 -0.02 0.03 0.08 -0.13 0.01 -0.07 0.04 -0.09 0.54 -0.35 0.04 -0.02 -0.04 -0.25 0.42 0.35 -0.00 -0.01 -0.13 0.07 0.06 0.03 -0.02 0.01 -0.06 -0.35 -0.19 -0.30 -0.09 0.01 -0.06 0.05 0.13 0.01 0.14 0.06 -0.08 0.09 -0.12 0.03 0.11 -0.09 -0.11 0.08 0.13 0.07 0.09 0.03 -0.14 -0.08 -0.00 -0.03 -0.00 -0.42 0.23 -0.09 -0.04 -0.03 -0.46 0.15 0.25 -0.07 -0.03 0.08 -0.03 0.16 0.04 -0.06 0.15 0.01 -0.39 -0.05 -0.23 0.18 0.00 -0.01 -0.12 -0.13 -0.01 -0.02 -0.23 -0.12 -0.03 0.08 0.02 -0.04 0.05 -0.10 -0.04 -0.13 0.06 -0.06 0.29 -0.18 0.19 -0.03 -0.03 0.29 -0.27 0.13 0.03 -0.08 -0.03 -0.32 0.19 0.29 -0.03 -0.02 0.08 0.01 -0.17 0.03 0.02 -0.14 -0.06 -0.24 -0.42 -0.19 -0.07 0.01 0.01 0.03 -0.03 0.01 0.17 -0.03 -0.09 -0.12 0.05 0.02 -0.11 0.10 -0.13 -0.01 -0.04 0.04 -0.12 0.21 -0.15 -0.10 0.09 -0.01 -0.05 -0.27 0.22 0.20 0.06 -0.05 -0.16 0.38 0.30 0.16 0.11 0.02 -0.00 0.02 0.00 -0.03 0.04 -0.20 0.08 -0.17 0.01 -0.04 -0.03 0.34 -0.00 -0.03 -0.01 0.11 0.45 0.07 -0.01 0.00 0.02 0.06 0.26 0.14 -0.22 -0.04 -0.35 0.32 -0.20 -0.01 -0.02 0.01 -0.00 0.34 0.06 -0.05 0.00 -0.01 -0.02 -0.18 -0.06 0.04 0.06 -0.03 0.11 -0.01 0.02 -0.01 0.02 0.11 -0.34 0.24 -0.32 0.07 -0.09 0.14 0.14 0.01 0.01 -0.02 -0.17 -0.20 0.05 0.01 -0.01 0.00 -0.01 -0.13 -0.27 0.15 0.02 0.12 -0.28 0.18 0.02 -0.02 -0.02 0.03 0.22 0.14 -0.09 0.02 0.02 0.00 -0.24 -0.27 -0.04 0.08 0.04 0.35 0.03 -0.00 0.03 -0.11 -0.08 -0.10 -0.07 -0.06 -0.05 -0.14 0.23 0.31 0.00 -0.00 -0.02 -0.11 -0.08 0.04 0.01 0.01 -0.01 -0.05 -0.21 0.11 0.14 -0.00 -0.01 -0.10 0.09 -0.01 -0.03 -0.00 -0.00 0.50 -0.01 -0.01 -0.02 -0.01 0.01 0.41 0.30 -0.02 -0.24 0.07 -0.32 0.01 -0.03 -0.01 -0.28 -0.30 0.25 -0.14 0.55 0.03 -0.09 0.19 0.15 0.01 -0.00 -0.01 -0.04 -0.06 0.01 -0.01 -0.01 0.00 0.02 0.07 -0.16 0.05 -0.00 0.02 -0.05 0.01 0.02 -0.01 0.01 -0.02 0.32 -0.08 0.03 0.00 0.03 0.01 -0.23 -0.20 -0.01 0.31 -0.18 0.04 -0.00 -0.01 -0.01 0.05 0.00 0.11 -0.01 0.09 0.01 0.06 -0.18 0.06 -0.03 -0.02 0.00 0.13 0.48 0.05 0.04 -0.02 0.03 -0.03 -0.33 -0.28 -0.06 -0.03 -0.40 -0.39 0.39 -0.09 0.01 0.01 -0.01 -0.07 -0.02 0.01 -0.00 0.01 0.02 0.07 -0.02 -0.04 -0.05 0.04 0.01 0.00 0.00 -0.00 -0.04 -0.03 -0.02 0.01 0.01 0.00 -0.08 0.30 -0.24 -0.03 -0.00 0.04 0.08 -0.02 -0.05 -0.02 0.00 0.00 -0.06 -0.13 0.27 0.64 -0.01 -0.53 0.06 -0.07 0.02 0.01 -0.02 0.01 -0.07 0.02 -0.01 0.01 0.01 -0.02 -0.12 -0.01 0.04 0.01 0.03 0.10 -0.01 -0.02 -0.03 0.37 0.18 0.42 0.03 0.19 0.05 0.02 -0.20 0.26 -0.00 0.01 -0.01 -0.09 -0.10 0.02 -0.00 0.01 -0.01 -0.06 -0.17 0.27 0.07 0.02 0.05 0.04 -0.04 0.02 -0.02 0.01 -0.02 0.18 -0.11 0.04 0.02 -0.01 -0.02 -0.14 -0.01 0.05 -0.29 0.27 0.37 0.02 -0.00 -0.00 -0.37 -0.26 -0.23 0.01 0.11 0.02 -0.02 0.15 -0.17 0.01 -0.02 -0.01 0.07 0.14 0.01 0.02 0.01 -0.02 -0.10 -0.36 0.43 -0.36 -0.01 0.19 -0.06 0.05 -0.00 0.01 0.00 0.01 -0.08 0.06 -0.02 0.01 0.00 -0.02 -0.13 0.01 0.05 -0.15 0.17 0.26 0.01 -0.01 -0.01 0.09 0.02 0.13 0.03 0.08 0.02 -0.16 0.51 -0.29 0.01 -0.02 0.01 0.11 0.11 -0.02 -0.00 -0.01 0.02 0.10 0.30 -0.39 -0.16 -0.02 0.01 0.06 -0.02 -0.02 -0.00 -0.02 0.01 0.07 -0.01 -0.00 0.00 -0.02 0.00 0.14 0.03 -0.03 -0.37 0.27 0.23 -0.02 0.01 -0.00 0.38 0.26 0.25 0.02 -0.14 -0.01 -0.15 0.41 -0.20 0.01 -0.02 -0.00 0.08 0.14 0.00 0.01 0.00 -0.01 -0.06 -0.21 0.25 -0.25 -0.02 0.12 -0.09 0.06 0.00 -0.01 -0.02 0.00 0.14 -0.03 0.00 -0.00 0.02 0.00 -0.11 -0.05 0.01 0.32 -0.24 -0.23 -0.00 0.04 -0.03 -0.19 -0.22 0.41 0.18 -0.34 0.03 -0.09 0.17 0.32 -0.00 -0.01 -0.01 0.01 0.09 0.02 0.01 -0.01 -0.01 0.04 0.17 0.12 0.08 -0.00 0.10 -0.14 0.07 0.02 0.02 -0.01 -0.02 -0.28 -0.06 0.04 -0.03 -0.01 -0.02 0.23 0.23 0.02 0.22 -0.09 0.33 0.00 0.01 -0.00 -0.04 -0.05 0.08 0.04 -0.09 0.00 -0.11 0.22 0.38 -0.01 -0.01 -0.01 0.03 0.17 0.04 -0.01 0.03 0.01 -0.08 -0.33 -0.24 0.13 0.01 0.19 0.30 -0.17 -0.03 0.03 -0.01 -0.02 -0.35 -0.06 0.04 0.03 0.01 0.02 -0.22 -0.23 -0.02 -0.21 0.10 -0.33 -0.00 -0.03 0.02 0.19 0.20 -0.36 -0.16 0.31 -0.02 -0.08 0.16 0.26 -0.01 -0.01 -0.02 0.04 0.24 0.05 0.01 -0.03 -0.02 0.10 0.38 0.26 0.23 -0.00 0.25 -0.29 0.15 0.04 0.02 -0.01 -0.01 -0.25 -0.04 0.03 0.01 -0.00 0.00 -0.03 -0.03 -0.00 -0.05 0.02 -0.04 -0.00 -0.01 0.01 0.09 0.10 -0.15 -0.07 0.14 -0.01 0.03 -0.08 -0.14 -0.02 -0.02 -0.02 0.07 0.35 0.06 -0.01 0.03 0.01 -0.09 -0.28 -0.22 0.30 0.01 0.37 0.26 -0.16 -0.02 -0.01 0.00 0.01 0.11 0.02 -0.02 -0.03 -0.00 -0.02 0.23 0.24 0.02 0.26 -0.13 0.33 0.00 0.02 -0.01 -0.16 -0.16 0.26 0.11 -0.22 0.01 0.09 -0.22 -0.31 -0.02 -0.02 -0.02 0.07 0.34 0.06 0.00 -0.01 -0.01 0.05 0.20 0.12 0.33 0.00 0.34 -0.12 0.05 0.03 -0.02 0.01 0.02 0.28 0.05 -0.03 0.02 0.00 0.01 -0.16 -0.16 -0.01 -0.19 0.10 -0.23 0.02 -0.02 -0.00 -0.29 0.38 0.07 0.03 0.01 -0.04 -0.41 -0.14 -0.04 -0.00 0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.00 0.44 -0.12 0.02 0.00 -0.36 0.01 -0.02 -0.03 -0.02 0.03 0.01 0.00 0.00 0.03 0.03 -0.02 -0.02 0.00 0.02 -0.03 0.03 0.26 0.39 -0.07 -0.02 0.02 0.00 0.28 -0.36 -0.08 -0.02 0.00 0.03 0.49 0.17 0.05 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.04 0.01 -0.00 0.62 -0.16 0.03 0.01 -0.05 0.01 -0.04 -0.03 -0.03 -0.03 -0.01 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 0.00 0.02 -0.02 0.03 0.16 0.24 -0.05 0.02 -0.02 -0.00 -0.26 0.35 0.07 0.03 0.01 -0.04 0.38 0.14 0.05 -0.00 -0.03 -0.00 0.04 -0.02 0.04 0.01 -0.00 -0.00 -0.20 0.06 -0.01 -0.01 0.54 -0.02 0.01 0.02 0.02 -0.02 -0.01 -0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.01 -0.03 0.03 0.29 0.44 -0.09 -0.02 0.03 0.00 0.34 -0.43 -0.10 -0.03 0.01 0.04 -0.30 -0.11 -0.04 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.00 -0.41 0.11 -0.02 -0.00 -0.09 0.00 0.03 0.02 0.02 0.02 0.01 0.00 0.01 0.01 0.02 -0.02 -0.03 0.00 0.01 -0.04 0.04 0.33 0.51 -0.11 -0.01 0.01 0.00 0.11 -0.15 -0.03 -0.01 -0.00 0.02 -0.47 -0.17 -0.06 -0.00 -0.05 -0.00 0.04 -0.04 0.05 -0.02 0.01 -0.00 0.36 -0.08 0.02 -0.02 0.74 -0.04 -0.02 -0.01 -0.02 0.03 0.01 0.00 0.01 0.03 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.05 -0.02 0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.04 0.03 0.00 0.00 0.00 -0.00 -0.03 -0.04 -0.02 0.03 -0.05 0.36 -0.46 0.80 -0.05 -0.05 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.09 -0.03 0.14 0.07 0.01 -0.02 -0.00 0.00 -0.00 0.05 -0.02 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 0.04 0.53 0.82 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.00 -0.00 -0.00 0.04 0.01 -0.05 -0.03 0.07 -0.01 -0.52 -0.18 0.80 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.09 -0.13 0.00 -0.00 0.01 -0.04 0.05 -0.08 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 -0.01 0.06 -0.02 -0.00 -0.00 -0.03 0.02 -0.04 0.56 -0.27 0.72 0.01 0.01 0.01 -0.03 0.01 0.00 -0.01 -0.07 -0.02 -0.12 -0.17 -0.16 0.00 0.00 0.00 -0.00 -0.05 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.15 -0.07 0.20 -0.03 -0.04 -0.04 0.06 -0.04 -0.01 -0.00 -0.03 -0.01 0.45 0.62 0.57 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.02 0.03 -0.04 -0.00 -0.00 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 90.05282 875.99950 880.45697 1720.74470 0.97026 0.24192 0.0079 -0.24193 0.97029 2.6E-4 -0.0076 -0.00217 0.99997 asymmetric 1 0.09887 0.09837 0.05034 2.06021 2.04978 1.04881 325037.4 38.30 67.85 102.24 108.41 266.66 271.04 291.98 338.35 354.48 359.18 395.91 444.57 450.69 453.33 618.15 642.00 680.88 701.78 802.75 1075.04 1201.85 1288.44 1323.47 1477.60 2361.50 2376.62 2398.17 2424.65 2444.29 4747.67 4878.42 4893.13 4962.86 4977.97 5587.96 5589.84 5593.35 5595.20 5599.46 0.123800 0.136331 0.137275 0.085386 -382.243046 -382.230516 -382.229572 -382.281460 85.549 40.752 109.209 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.675 83.771 34.790 41.128 1 0.593 1.984 6.066 2 0.595 1.979 4.933 3 0.598 1.968 4.124 4 0.599 1.965 4.009 5 0.631 1.860 2.274 6 0.633 1.856 2.244 7 0.639 1.836 2.106 8 0.655 1.787 1.839 9 0.661 1.769 1.756 10 0.662 1.763 1.733 11 0.677 1.719 1.563 12 0.698 1.657 1.368 13 0.701 1.648 1.345 14 0.702 1.645 1.336 15 0.791 1.406 0.860 16 0.805 1.369 0.807 17 0.830 1.309 0.729 18 0.844 1.277 0.689 19 0.913 1.122 0.528 0.531064e-39 -39.274853 -90.433692 0.466923e+18 17.669245 40.684941 0.383387e-52 -52.416363 -120.693136 1 0.777846e+01 0.890893 2.051358 2 0.438489e+01 0.641959 1.478165 3 0.290187e+01 0.462678 1.065355 4 0.273512e+01 0.436977 1.006176 5 0.108169e+01 0.034104 0.078527 6 0.106305e+01 0.026552 0.061139 7 0.981434e+00 -0.008139 -0.018741 8 0.835619e+00 -0.077992 -0.179583 9 0.793534e+00 -0.100435 -0.231259 10 0.781929e+00 -0.106833 -0.245991 11 0.700460e+00 -0.154617 -0.356019 12 0.612317e+00 -0.213024 -0.490505 13 0.602516e+00 -0.220032 -0.506642 14 0.598366e+00 -0.223033 -0.513553 15 0.405669e+00 -0.391829 -0.902219 16 0.385493e+00 -0.413984 -0.953233 17 0.355451e+00 -0.449220 -1.034368 18 0.340598e+00 -0.467758 -1.077054 19 0.279126e+00 -0.554200 -1.276093 0.337082e+05 4.527736 10.425497 1 0.829451e+01 0.918791 2.115594 2 0.491331e+01 0.691374 1.591948 3 0.344463e+01 0.537142 1.236816 4 0.328045e+01 0.515933 1.187980 5 0.169166e+01 0.228314 0.525712 6 0.167476e+01 0.223953 0.515672 7 0.160146e+01 0.204516 0.470915 8 0.147379e+01 0.168434 0.387835 9 0.143792e+01 0.157735 0.363198 10 0.142812e+01 0.154766 0.356361 11 0.136061e+01 0.133733 0.307931 12 0.129053e+01 0.110767 0.255050 13 0.128296e+01 0.108213 0.249169 14 0.127977e+01 0.107132 0.246681 15 0.114387e+01 0.058376 0.134416 16 0.113135e+01 0.053598 0.123413 17 0.111347e+01 0.046679 0.107481 18 0.110498e+01 0.043356 0.099832 19 0.107264e+01 0.030452 0.070119 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412392e+06 5.615310 12.929729 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2134 0.1194 0.9476 0.9787 -29.6343 -29.6994 -30.0348 0.7068 4.7658 0.1842 0.1552 0.0901 -0.2453 0.7068 4.7658 0.1842 5.8142 4.7261 0.3036 5.1041 2.0125 26.2218 -4.4178 -2.7474 -14.2386 4.6116 -528.3691 -532.1553 -39.7803 5.3543 7.8240 9.9995 15.2355 2.7972 0.2675 -162.4557 -83.0571 -81.0735 -13.1568 43.1062 -2.3233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668465 1.187E-9 9.689E-6 0.1238002 0.1363306 -382.2305159 -382.2295717 -382.2814604 0.5784103,1.170802,-1.7492123,-1.2735288,-2.7690202,1.0969499 C01 [X(H10O5)] 0.3256963 -0.2029992 0.0311082 -0.7724848 -0.2167346 0.0685688 -0.2183971 -0.7370349 -0.1411814 0.0671723 -0.0918893 -0.7991263 0.5067763 0.2801388 0.164424 0.2578256 0.5721318 0.2643893 0.1695156 0.2723313 0.4298232 0.2948464 -0.0104234 -0.0279354 0.0131223 0.2357053 0.1047185 -0.0374917 0.0532066 0.2680176 0.3853574 -0.0577701 -0.3188014 -0.046813 0.3266803 0.0997817 -0.3050222 0.0903181 0.7938882 -0.6449881 -0.2382003 0.0534195 -0.198212 -0.7622169 0.0123444 0.0857876 0.0231183 -0.8669124 0.2305636 0.0862541 0.0687009 0.0363389 0.2637831 -0.0000836 0.0558862 -0.0204465 0.3019601 -0.5121055 -0.0725277 0.01932 -0.0677183 -0.907277 -0.0963145 0.0719693 -0.084581 -0.8800323 0.226797 -0.0526521 -0.0356046 -0.0364173 0.524409 0.3246492 -0.0356118 0.3244752 0.7576044 0.4610667 0.3267866 -0.0294369 0.3336337 0.7011389 -0.1124845 -0.0509634 -0.0960616 0.3129735 0.1754897 -0.0281391 0.0399241 -0.0508119 0.288427 -0.0159829 -0.0123494 -0.0350023 0.3282578 -0.6225597 -0.1023604 0.1375693 -0.1147234 -0.811595 -0.128409 0.1813927 -0.1161251 -0.8708647 0.2110415 0.0088588 -0.0338496 0.0080427 0.3240541 -0.0250606 -0.0897129 -0.0303623 0.2661713 -0.6264046 -0.2147717 0.0466145 -0.1724401 -0.7162497 0.0076217 0.0636641 0.0292034 -0.9610309 0.2835073 0.0963208 0.0320693 0.0540152 0.2414775 -0.0036682 0.0401579 -0.0406824 0.2745413 0.4030967 0.1952202 -0.1849827 0.2025547 0.4565665 -0.2903203 -0.2043944 -0.2775024 0.6447294 41.1161565|3.7360259|44.3902733|-2.8632919|1.9436506|45.7484069 -0.000014728 0.000006462 -0.000007168 0.000009367 -0.000004159 0.000003563 0.000004483 0.000002544 -0.000012985 -0.000006165 0.000002325 0.000002182 0.000026767 0.000012759 -0.000000754 -0.000009923 0.000013919 0.000006553 0.000007790 0.000002214 0.000015815 0.000002879 -0.000010966 -0.000011515 -0.000016312 -0.000020550 0.000000587 -0.000012885 0.000005170 0.000007502 -0.000004698 -0.000001953 0.000006092 0.000012270 -0.000001418 -0.000007617 -0.000006556 0.000004693 -0.000014054 0.000004108 -0.000010891 0.000011788 0.000003604 -0.000000150 0.000000014 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:-.1769,.6747,2.1935;-.7196,-.0585,1.8174;.2736,.3101,2.9603;-1.2241,-1.5231,.1438;-.5575,-1.7432,-1.4273;-.0947,-2.5597,-1.6336;1.0471,.3785,-1.9902;1.0998,.9828,-1.212;.0422,-1.0083,-1.6945;1.93,.3486,-2.3678;-1.5783,-1.331,1.0442;-2.5319,-1.2598,.9456;1.1468,1.9508,.2107;.7793,2.8384,.1725;.7023,1.5071,.9715; Gaussian 16 22-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:-.1769,.6747,2.1935;-.7196,-.0585,1.8174;.2736,.3101,2.9603;-1.2241,-1.5231,.1438;-.5575,-1.7432,-1.4273;-.0947,-2.5597,-1.6336;1.0471,.3785,-1.9902;1.0998,.9828,-1.212;.0422,-1.0083,-1.6945;1.93,.3486,-2.3678;-1.5783,-1.331,1.0442;-2.5319,-1.2598,.9456;1.1468,1.9508,.2107;.7793,2.8384,.1725;.7023,1.5071,.9715; 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/ CONF7 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 25 203.8850745107 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) -0.0094940423 0.000000 0.986741 0.000000 0.961141 1.558382 0.000000 3.182495 2.280437 3.679180 0.000000 4.370447 3.659525 4.915017 1.720789 0.000000 5.011431 4.307612 5.429095 2.347155 0.960994 0.000000 4.369024 4.220119 5.010939 3.650756 2.718951 3.172318 0.000000 3.649943 3.684010 4.306149 3.676757 3.197479 3.762164 0.986661 0.000000 4.242284 3.716985 4.843440 2.290887 0.985462 1.558650 1.737854 2.305584 0.000000 5.034899 4.970097 5.579711 4.445212 3.383449 3.618939 0.960805 1.557957 2.420362 0.000000 2.703268 1.718808 3.129562 0.986426 2.705559 3.298667 4.361402 4.197173 3.198556 5.174040 0.000000 3.293274 2.342519 3.793978 1.556471 3.124516 3.779151 4.910369 4.782697 3.695926 5.785711 0.961316 0.000000 2.704093 3.178463 3.318834 4.206427 4.385543 5.028654 2.706617 1.721408 3.688646 3.135097 4.346400 4.937745 0.000000 3.111284 3.653020 3.797288 4.799716 5.033569 5.758916 3.286317 2.337264 4.338878 3.738473 4.868440 5.325138 0.961404 0.000000 1.720168 2.277816 2.360440 3.684842 4.231437 4.894907 3.188076 2.280459 3.724276 3.741658 3.641541 4.256315 0.986596 1.554575 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:-2.2827,-.196,.2006;-1.6845,-.9675,.0569;-2.7875,-.3912,.9949;.3956,-1.8924,-.0779;1.9673,-1.2042,.0526;2.5325,-1.4542,.7885;1.7353,1.5034,-.0367;.7843,1.7637,-.0734;1.9562,-.219,.0324;2.1655,2.1377,.5426;-.5302,-2.2212,-.1669;-.5523,-2.7387,-.9768;-.9019,2.1088,-.1045;-1.2669,2.5375,-.8839;-1.4453,1.2976,.0368; 2.0602080 2.0497779 1.0488140 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= 9.23D-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 -382.366846514574 -382.366846515 1 3.811491933078e+02 -1.312556947096e+03 3.451653268053e+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. PT38.200S Sat Apr 22 00:10:29 2023 -19.12472 -19.12353 -19.12321 -19.12297 -19.12242 -1.02561 -1.01661 -1.01579 -1.00093 -0.99996 -0.54496 -0.54002 -0.53801 -0.53411 -0.53262 -0.43301 -0.43026 -0.38866 -0.38669 -0.35901 -0.32626 -0.32200 -0.32099 -0.32025 -0.31512 0.00577 0.03652 0.03849 0.06570 0.06738 0.11453 0.12285 0.12707 0.12923 0.14401 0.14967 0.16047 0.17322 0.18710 0.20379 0.20599 0.21199 0.22815 0.23624 0.24390 0.24949 0.27610 0.28233 0.29025 0.29516 0.29890 0.30915 0.33131 0.34976 0.37108 0.48639 0.48944 0.49523 0.50914 0.51194 0.56613 0.59189 0.59496 0.62647 0.63238 0.89010 0.93782 0.94680 0.95733 0.97106 0.98637 1.02610 1.02943 1.03239 1.03751 1.07329 1.07698 1.07749 1.08357 1.11733 1.23740 1.25993 1.26921 1.28799 1.29384 1.29712 1.30112 1.32593 1.35626 1.35964 1.36702 1.39357 1.41459 1.42578 1.45411 1.54170 1.58420 1.59841 1.61280 1.61928 1.70223 1.74852 1.76196 1.77814 1.80642 2.01742 2.02395 2.02696 2.02763 2.03293 2.30700 2.30904 2.31525 2.31646 2.32629 2.46115 2.48996 2.49324 2.50094 2.50741 2.67777 2.68332 2.69998 2.73355 2.73798 3.10274 3.10879 3.11248 3.11661 3.12217 3.13681 3.14019 3.17805 3.18470 3.20344 3.29681 3.30653 3.31244 3.31408 3.32157 3.65160 3.68828 3.70625 3.72541 3.74761 3.88256 3.88852 3.89476 3.90735 3.91143 4.95052 4.97090 4.97523 4.97765 4.98761 5.37709 5.38172 5.38805 5.39309 5.40483 5.65033 5.65641 5.65973 5.67036 5.67564 49.85578 49.85918 49.90842 49.91060 49.92340 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 -0.701468 0.431736 0.268953 0.432324 -0.700771 0.267167 -0.704465 0.430550 0.436249 0.270398 -0.700043 0.268335 -0.694037 0.266192 0.428879 -0.00000 0.2134 0.1194 0.9476 0.9787 -29.6343 -29.6994 -30.0348 0.7068 4.7658 0.1842 0.1552 0.0901 -0.2453 0.7068 4.7658 0.1842 5.8142 4.7262 0.3036 5.1041 2.0125 26.2218 -4.4178 -2.7474 -14.2386 4.6116 -528.3691 -532.1553 -39.7803 5.3543 7.8240 9.9994 15.2355 2.7972 0.2675 -162.4557 -83.0571 -81.0735 -13.1568 43.1062 -2.3233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668465 RMSD=1.355e-09 Dipole=0.3256963,-0.2029991,0.0311083 Quadrupole=0.5784093,1.1708027,-1.7492121,-1.27353,-2.7690206,1.0969501 PG=C01 [X(H10O5)] 0 -0.17689314 0.6746998063 2.1934549143 0 -0.719646011 -0.0585368589 1.8173678607 0 0.273550998 0.3101364373 2.9602566012 0 -1.2241209574 -1.523135318 0.1437947187 0 -0.5575242713 -1.7431535553 -1.4273059359 0 -0.0947179944 -2.5597110463 -1.6335901478 0 1.0470582203 0.378453725 -1.9901505954 0 1.0998412252 0.9827694866 -1.2120008181 0 0.0422146881 -1.0082844753 -1.6945436221 0 1.9300457497 0.3485618637 -2.3677566858 0 -1.5783289895 -1.3309777821 1.044155003 0 -2.5319282829 -1.2598117573 0.9456061285 0 1.1468156215 1.9507990311 0.2106574453 0 0.7793097192 2.838368767 0.1724891044 0 0.7022628962 1.5070558734 0.971471144 Gaussian 16 22-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:-.1769,.6747,2.1935;-.7196,-.0585,1.8174;.2736,.3101,2.9603;-1.2241,-1.5231,.1438;-.5575,-1.7432,-1.4273;-.0947,-2.5597,-1.6336;1.0471,.3785,-1.9902;1.0998,.9828,-1.212;.0422,-1.0083,-1.6945;1.93,.3486,-2.3678;-1.5783,-1.331,1.0442;-2.5319,-1.2598,.9456;1.1468,1.9508,.2107;.7793,2.8384,.1725;.7023,1.5071,.9715; 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/ CONF7 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 25 203.8850745107 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) -0.0094940423 0.000000 0.986741 0.000000 0.961141 1.558382 0.000000 3.182495 2.280437 3.679180 0.000000 4.370447 3.659525 4.915017 1.720789 0.000000 5.011431 4.307612 5.429095 2.347155 0.960994 0.000000 4.369024 4.220119 5.010939 3.650756 2.718951 3.172318 0.000000 3.649943 3.684010 4.306149 3.676757 3.197479 3.762164 0.986661 0.000000 4.242284 3.716985 4.843440 2.290887 0.985462 1.558650 1.737854 2.305584 0.000000 5.034899 4.970097 5.579711 4.445212 3.383449 3.618939 0.960805 1.557957 2.420362 0.000000 2.703268 1.718808 3.129562 0.986426 2.705559 3.298667 4.361402 4.197173 3.198556 5.174040 0.000000 3.293274 2.342519 3.793978 1.556471 3.124516 3.779151 4.910369 4.782697 3.695926 5.785711 0.961316 0.000000 2.704093 3.178463 3.318834 4.206427 4.385543 5.028654 2.706617 1.721408 3.688646 3.135097 4.346400 4.937745 0.000000 3.111284 3.653020 3.797288 4.799716 5.033569 5.758916 3.286317 2.337264 4.338878 3.738473 4.868440 5.325138 0.961404 0.000000 1.720168 2.277816 2.360440 3.684842 4.231437 4.894907 3.188076 2.280459 3.724276 3.741658 3.641541 4.256315 0.986596 1.554575 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:-2.2827,-.196,.2006;-1.6845,-.9675,.0569;-2.7875,-.3912,.9949;.3956,-1.8924,-.0779;1.9673,-1.2042,.0526;2.5325,-1.4542,.7885;1.7353,1.5034,-.0367;.7843,1.7637,-.0734;1.9562,-.219,.0324;2.1655,2.1377,.5426;-.5302,-2.2212,-.1669;-.5523,-2.7387,-.9768;-.9019,2.1088,-.1045;-1.2669,2.5375,-.8839;-1.4453,1.2976,.0368; 2.0602080 2.0497779 1.0488140 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= 9.23D-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 -382.366846514574 -382.366846515 1 3.811491933078e+02 -1.312556947096e+03 3.451653268053e+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 7.7125 160.76 0.0282 0.000 25 26 0.66335 25 27 -0.19139 -382.083415653 2 Singlet-A 7.8941 157.06 0.0344 0.000 23 26 0.18091 23 28 0.11212 24 26 0.62020 24 27 0.11790 24 28 0.12369 3 Singlet-A 7.9076 156.79 0.0681 0.000 22 28 -0.11415 23 26 0.63099 23 27 0.11606 24 26 -0.18326 4 Singlet-A 7.9187 156.57 0.0429 0.000 22 26 0.64677 22 27 0.14359 23 28 -0.12565 5 Singlet-A 8.0121 154.75 0.1103 0.000 21 26 0.63111 21 27 -0.17011 25 28 -0.17609 25 30 -0.10761 6 Singlet-A 8.6425 143.46 0.0019 0.000 21 30 0.13634 25 26 0.22728 25 27 0.61301 25 28 -0.13691 7 Singlet-A 8.6867 142.73 0.0040 0.000 20 26 -0.25823 21 26 0.19631 21 27 0.18024 22 27 0.10275 23 27 -0.11386 23 28 -0.12509 24 28 -0.10094 25 27 0.10631 25 28 0.46794 25 30 0.17357 8 Singlet-A 8.7555 141.61 0.0049 0.000 22 26 -0.13674 22 27 0.27134 22 29 -0.15113 23 27 -0.19392 23 29 0.11419 24 26 -0.20546 24 27 0.46130 24 29 -0.12654 25 28 -0.12865 9 Singlet-A 8.7642 141.47 0.0050 0.000 21 26 0.16839 22 26 0.11365 22 27 -0.16106 23 27 0.21976 23 28 0.27588 24 26 -0.12693 24 27 0.19148 24 28 0.32674 24 29 0.12049 24 30 -0.14446 25 28 0.22746 25 30 0.11585 10 Singlet-A 8.7936 140.99 0.0042 0.000 22 26 0.12584 22 28 0.34448 22 29 -0.15653 23 26 0.21395 23 27 -0.19535 23 28 0.34905 23 29 -0.18755 24 28 -0.24074 11 Singlet-A 8.9148 139.08 0.0045 0.000 20 26 0.28318 21 28 0.10190 22 27 0.19684 22 28 0.17060 23 27 0.42712 23 28 -0.17459 24 27 0.20225 24 28 -0.21659 25 28 0.10956 12 Singlet-A 8.9335 138.79 0.0230 0.000 20 26 0.17888 21 27 -0.28219 22 27 0.38741 23 27 -0.10283 24 27 -0.27767 24 28 0.24560 25 28 0.21726 13 Singlet-A 8.9541 138.47 0.0051 0.000 20 26 -0.13555 21 27 0.34294 22 27 0.33851 23 27 0.23278 23 28 0.27218 24 27 -0.21672 25 28 -0.19661 14 Singlet-A 8.9749 138.15 0.0038 0.000 20 26 0.13836 21 27 0.29872 22 28 0.36586 23 27 -0.16795 23 28 -0.23576 24 28 0.34474 15 Singlet-A 9.0264 137.36 0.0131 0.000 20 26 0.39006 21 27 0.19459 21 28 0.30578 22 28 -0.34300 23 27 -0.18053 24 28 -0.10893 16 Singlet-A 9.0736 136.64 0.0080 0.000 20 26 -0.30350 21 27 -0.11565 21 28 0.56281 21 30 0.11118 25 27 -0.12699 17 Singlet-A 9.4631 131.02 0.0156 0.000 20 27 0.12791 21 27 -0.24528 24 29 0.13963 25 28 -0.15558 25 29 0.16435 25 30 0.53978 18 Singlet-A 9.4964 130.56 0.0017 0.000 22 27 0.17829 22 29 0.23465 22 30 -0.11661 23 27 -0.10792 23 29 -0.29622 24 27 0.14167 24 29 0.40736 24 30 -0.18044 25 29 -0.10229 25 30 -0.17238 19 Singlet-A 9.5213 130.22 0.0152 0.000 19 26 0.13362 20 28 0.12717 22 28 0.19893 22 29 0.34474 22 30 0.10776 23 28 0.12333 23 29 0.42242 24 28 -0.14661 24 30 -0.21048 20 Singlet-A 9.5462 129.88 0.0019 0.000 22 29 0.39189 22 30 -0.17639 23 28 0.20166 23 30 0.31248 24 27 0.13438 24 28 0.10263 24 29 -0.15358 24 30 0.28248 25 29 0.12891 PT1703.300S Sat Apr 22 00:17:36 2023 -19.12472 -19.12353 -19.12321 -19.12297 -19.12242 -1.02561 -1.01661 -1.01579 -1.00093 -0.99996 -0.54496 -0.54002 -0.53801 -0.53411 -0.53262 -0.43301 -0.43026 -0.38866 -0.38669 -0.35901 -0.32626 -0.32200 -0.32099 -0.32025 -0.31512 0.00577 0.03652 0.03849 0.06570 0.06738 0.11453 0.12285 0.12707 0.12923 0.14401 0.14967 0.16047 0.17322 0.18710 0.20379 0.20599 0.21199 0.22815 0.23624 0.24390 0.24949 0.27610 0.28233 0.29025 0.29516 0.29890 0.30915 0.33131 0.34976 0.37108 0.48639 0.48944 0.49523 0.50914 0.51194 0.56613 0.59189 0.59496 0.62647 0.63238 0.89010 0.93782 0.94680 0.95733 0.97106 0.98637 1.02610 1.02943 1.03239 1.03751 1.07329 1.07698 1.07749 1.08357 1.11733 1.23740 1.25993 1.26921 1.28799 1.29384 1.29712 1.30112 1.32593 1.35626 1.35964 1.36702 1.39357 1.41459 1.42578 1.45411 1.54170 1.58420 1.59841 1.61280 1.61928 1.70223 1.74852 1.76196 1.77814 1.80642 2.01742 2.02395 2.02696 2.02763 2.03293 2.30700 2.30904 2.31525 2.31646 2.32629 2.46115 2.48996 2.49324 2.50094 2.50741 2.67777 2.68332 2.69998 2.73355 2.73798 3.10274 3.10879 3.11248 3.11661 3.12217 3.13681 3.14019 3.17805 3.18470 3.20344 3.29681 3.30653 3.31244 3.31408 3.32157 3.65160 3.68828 3.70625 3.72541 3.74761 3.88256 3.88852 3.89476 3.90735 3.91143 4.95052 4.97090 4.97523 4.97765 4.98761 5.37709 5.38172 5.38805 5.39309 5.40483 5.65033 5.65641 5.65973 5.67036 5.67564 49.85578 49.85918 49.90842 49.91060 49.92340 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 -0.701468 0.431736 0.268953 0.432324 -0.700771 0.267167 -0.704465 0.430550 0.436249 0.270398 -0.700043 0.268335 -0.694037 0.266192 0.428879 -0.00000 0.2134 0.1194 0.9476 0.9787 -29.6343 -29.6994 -30.0348 0.7068 4.7658 0.1842 0.1552 0.0901 -0.2453 0.7068 4.7658 0.1842 5.8142 4.7262 0.3036 5.1041 2.0125 26.2218 -4.4178 -2.7474 -14.2386 4.6116 -528.3691 -532.1553 -39.7803 5.3543 7.8240 9.9994 15.2355 2.7972 0.2675 -162.4557 -83.0571 -81.0735 -13.1568 43.1062 -2.3233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668465 RMSD=1.355e-09 PG=C01 [X(H10O5)] 0 -0.17689314 0.6746998063 2.1934549143 0 -0.719646011 -0.0585368589 1.8173678607 0 0.273550998 0.3101364373 2.9602566012 0 -1.2241209574 -1.523135318 0.1437947187 0 -0.5575242713 -1.7431535553 -1.4273059359 0 -0.0947179944 -2.5597110463 -1.6335901478 0 1.0470582203 0.378453725 -1.9901505954 0 1.0998412252 0.9827694866 -1.2120008181 0 0.0422146881 -1.0082844753 -1.6945436221 0 1.9300457497 0.3485618637 -2.3677566858 0 -1.5783289895 -1.3309777821 1.044155003 0 -2.5319282829 -1.2598117573 0.9456061285 0 1.1468156215 1.9507990311 0.2106574453 0 0.7793097192 2.838368767 0.1724891044 0 0.7022628962 1.5070558734 0.971471144 Gaussian 16 22-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:-.1769,.6747,2.1935;-.7196,-.0585,1.8174;.2736,.3101,2.9603;-1.2241,-1.5231,.1438;-.5575,-1.7432,-1.4273;-.0947,-2.5597,-1.6336;1.0471,.3785,-1.9902;1.0998,.9828,-1.212;.0422,-1.0083,-1.6945;1.93,.3486,-2.3678;-1.5783,-1.331,1.0442;-2.5319,-1.2598,.9456;1.1468,1.9508,.2107;.7793,2.8384,.1725;.7023,1.5071,.9715; 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/ CONF7 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 25 203.8850745107 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) -0.0094940423 0.000000 0.986741 0.000000 0.961141 1.558382 0.000000 3.182495 2.280437 3.679180 0.000000 4.370447 3.659525 4.915017 1.720789 0.000000 5.011431 4.307612 5.429095 2.347155 0.960994 0.000000 4.369024 4.220119 5.010939 3.650756 2.718951 3.172318 0.000000 3.649943 3.684010 4.306149 3.676757 3.197479 3.762164 0.986661 0.000000 4.242284 3.716985 4.843440 2.290887 0.985462 1.558650 1.737854 2.305584 0.000000 5.034899 4.970097 5.579711 4.445212 3.383449 3.618939 0.960805 1.557957 2.420362 0.000000 2.703268 1.718808 3.129562 0.986426 2.705559 3.298667 4.361402 4.197173 3.198556 5.174040 0.000000 3.293274 2.342519 3.793978 1.556471 3.124516 3.779151 4.910369 4.782697 3.695926 5.785711 0.961316 0.000000 2.704093 3.178463 3.318834 4.206427 4.385543 5.028654 2.706617 1.721408 3.688646 3.135097 4.346400 4.937745 0.000000 3.111284 3.653020 3.797288 4.799716 5.033569 5.758916 3.286317 2.337264 4.338878 3.738473 4.868440 5.325138 0.961404 0.000000 1.720168 2.277816 2.360440 3.684842 4.231437 4.894907 3.188076 2.280459 3.724276 3.741658 3.641541 4.256315 0.986596 1.554575 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:-2.2827,-.196,.2006;-1.6845,-.9675,.0569;-2.7875,-.3912,.9949;.3956,-1.8924,-.0779;1.9673,-1.2042,.0526;2.5325,-1.4542,.7885;1.7353,1.5034,-.0367;.7843,1.7637,-.0734;1.9562,-.219,.0324;2.1655,2.1377,.5426;-.5302,-2.2212,-.1669;-.5523,-2.7387,-.9768;-.9019,2.1088,-.1045;-1.2669,2.5375,-.8839;-1.4453,1.2976,.0368; 2.0602080 2.0497779 1.0488140 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 -382.370956469830 -382.382451755248 -0.011495285418 -382.382519389239 -0.000067633991 -382.382553536919 -0.000034147680 -382.382563653068 -0.000010116149 -382.382563711978 -0.000000058910 -382.382563714006 -0.000000002028 -382.382563714911 -0.000000000905 -382.382563714967 -0.000000000056 -382.382563715 9 3.811077139743e+02 -1.312589764432e+03 3.452239062740e+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. PT371.100S Sat Apr 22 00:19:25 2023 -19.12412 -19.12295 -19.12257 -19.12236 -19.12172 -1.02390 -1.01487 -1.01401 -0.99908 -0.99810 -0.54308 -0.53814 -0.53614 -0.53237 -0.53081 -0.43272 -0.42993 -0.38861 -0.38664 -0.35938 -0.32615 -0.32184 -0.32106 -0.32034 -0.31525 0.00474 0.03536 0.03736 0.06432 0.06644 0.11422 0.12350 0.12678 0.12868 0.14261 0.14849 0.15937 0.17189 0.18592 0.20075 0.20380 0.20691 0.22550 0.23480 0.24212 0.24759 0.26875 0.27466 0.28802 0.29219 0.29555 0.30366 0.32420 0.34389 0.36317 0.46512 0.47210 0.47607 0.48981 0.49311 0.52527 0.55834 0.56116 0.57557 0.58714 0.58817 0.60645 0.61490 0.63704 0.66202 0.69576 0.69994 0.71488 0.76714 0.77961 0.79012 0.80240 0.81243 0.82025 0.83659 0.84834 0.85238 0.86793 0.86937 0.89057 0.91282 0.93202 0.94121 0.94477 0.95483 1.00173 1.01376 1.02849 1.03440 1.05367 1.07915 1.08692 1.10031 1.11668 1.12234 1.13226 1.13412 1.14597 1.14954 1.15908 1.18193 1.19142 1.19479 1.20479 1.25043 1.26649 1.28129 1.29564 1.30720 1.33224 1.36163 1.38447 1.44086 1.47837 1.48641 1.49637 1.52018 1.55887 1.56645 1.57925 1.59027 1.60518 1.65047 1.67712 1.70520 1.75735 1.80615 1.86790 1.88382 1.89398 2.16716 2.17528 2.18632 2.20770 2.21315 2.67862 2.69723 2.70333 2.72677 2.75064 2.76641 2.77244 2.83152 2.83887 2.87680 3.02830 3.11167 3.13196 3.14135 3.15213 3.16326 3.16455 3.20551 3.28502 3.29021 3.31389 3.32711 3.33017 3.33725 3.35462 3.38865 3.40922 3.41764 3.42288 3.43054 3.51522 3.51621 3.53369 3.53919 3.54913 3.75830 3.77074 3.79318 3.79854 3.82589 3.98116 3.99222 3.99654 4.01404 4.01764 4.12238 4.14722 4.18778 4.21215 4.25655 4.27601 4.28226 4.30549 4.31862 4.35141 4.63173 4.63960 4.64722 4.64952 4.65435 4.81222 4.82324 4.84398 4.84511 4.87797 5.08259 5.08840 5.10273 5.11061 5.11250 5.12202 5.14717 5.17535 5.19159 5.20065 5.25207 5.25685 5.26518 5.26844 5.27805 5.37972 5.38827 5.39052 5.41785 5.42855 5.46582 5.48150 5.48616 5.50176 5.50794 5.54524 5.57826 5.58256 5.58697 5.59166 5.59644 5.61926 5.62911 5.70356 5.70692 5.78191 5.78416 5.79852 5.85683 5.86809 6.92334 6.93100 6.97551 6.99128 7.00285 7.00371 7.00865 7.04745 7.06265 7.09053 14.36675 14.37184 14.37503 14.37953 14.38084 14.39235 14.40575 14.40953 14.41961 14.42403 14.43656 14.43861 14.44684 14.45350 14.46909 14.65408 14.65645 14.65776 14.66418 14.66991 15.06352 15.06551 15.06736 15.06921 15.07795 49.98992 49.99943 50.01261 50.01712 50.01851 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 -0.710413 0.480684 0.229778 0.481303 -0.695659 0.226213 -0.697360 0.474430 0.466689 0.225494 -0.712206 0.231055 -0.709730 0.231062 0.478662 -0.00000 0.1989 0.1032 0.8691 0.8975 -29.3954 -29.4628 -29.9383 0.6594 4.4829 0.1836 0.2034 0.1361 -0.3395 0.6594 4.4829 0.1836 5.5575 4.5312 0.2472 4.8880 1.9151 25.0691 -4.2841 -2.6964 -13.6216 4.4980 -526.4933 -529.9289 -39.3623 5.0908 7.1206 9.7231 15.0929 2.5760 0.2238 -162.2265 -82.6024 -80.6960 -12.9147 41.8054 -2.3389 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 22-Apr-2023 0 Single Point 5H2O-solo/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825637 RMSD=3.468e-09 Dipole=0.2972628,-0.188524,0.0280822 Quadrupole=0.5177278,1.1015034,-1.6192311,-1.1454089,-2.6324117,1.0595785 PG=C01 [X(H10O5)] 0 -0.17689314 0.6746998063 2.1934549143 0 -0.719646011 -0.0585368589 1.8173678607 0 0.273550998 0.3101364373 2.9602566012 0 -1.2241209574 -1.523135318 0.1437947187 0 -0.5575242713 -1.7431535553 -1.4273059359 0 -0.0947179944 -2.5597110463 -1.6335901478 0 1.0470582203 0.378453725 -1.9901505954 0 1.0998412252 0.9827694866 -1.2120008181 0 0.0422146881 -1.0082844753 -1.6945436221 0 1.9300457497 0.3485618637 -2.3677566858 0 -1.5783289895 -1.3309777821 1.044155003 0 -2.5319282829 -1.2598117573 0.9456061285 0 1.1468156215 1.9507990311 0.2106574453 0 0.7793097192 2.838368767 0.1724891044 0 0.7022628962 1.5070558734 0.971471144