Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF14 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:1.5522,-.9829,1.3095;.631,-1.3269,1.2099;1.6401,-.7182,2.2261;-1.5208,-1.853,1.783;-2.2206,-.0249,-.5613;-1.5682,.6519,-.8698;1.9427,1.0049,-.4055;2.5604,.66,-1.052;-2.5637,-.4267,-1.3608;1.8172,.2783,.2536;-.974,-1.7774,.9997;-1.4472,-1.1447,.4048;-.4025,1.7002,-1.4268;-.5357,2.6061,-1.1439;.4872,1.4418,-1.0795; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070855/Gau-79770.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070855/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF14/ #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/ CONF14 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 5 5 5 6 7 7 7 11 13 13 2 3 10 11 11 6 9 12 13 8 10 15 12 14 15 0.9883 0.9581 1.6661 1.6803 0.9583 0.9894 0.9584 1.669 1.6637 0.9583 0.989 1.6625 0.989 0.9583 0.9894 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 6 6 9 8 8 10 2 2 4 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 10 10 9 12 12 10 15 15 4 12 12 14 15 15 106.1427 110.3595 112.49 105.227 109.5102 111.5564 105.4833 112.6668 110.6216 117.6386 111.1486 105.6109 113.5379 110.3633 105.5633 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 1 5 7 1 5 1 5 7 2 6 10 12 15 2 6 10 12 15 11 13 7 11 13 11 13 7 11 13 13 1 5 7 4 13 1 5 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.4196 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 177.6798 177.7287 178.5967 177.5079 181.9314 176.5991 181.845 178.0798 177.6785 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 10 10 6 6 9 9 9 9 12 12 8 8 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 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 8 15 8 15 4 12 4 12 2 4 2 4 14 15 14 15 6 14 6 14 -110.6252 10.5391 131.0638 -107.772 -7.9989 112.6963 -128.7231 -8.0279 3.2515 131.0704 119.4976 -112.6835 123.8232 -117.5936 -117.4616 1.1216 111.6411 -126.4375 -6.3051 115.6164 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 260 175 207.5231341412 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= 6.81D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 24 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00053 0.00245 0.00376 0.00524 0.01205 0.01245 0.01765 0.01812 0.01862 0.02055 0.02291 0.02572 0.02748 0.02882 0.03507 0.05755 0.06465 0.07828 0.07918 0.08212 0.08998 0.09325 0.09360 0.10679 0.11727 0.12542 0.15854 0.16226 0.48157 0.48362 0.48862 0.49675 0.49965 0.55871 0.55894 0.55935 0.56083 0.57535 -5.60475912e-07 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 1.86218 1.81604 3.25139 3.28314 1.81558 1.86447 1.81678 3.25270 3.24995 1.81659 1.86418 3.24761 1.86450 1.81628 1.86467 1.85661 1.96757 2.07820 1.84760 1.95026 2.06636 1.85180 2.08222 1.95543 2.18531 1.96962 1.85520 2.10573 1.95072 1.85453 3.02544 3.06317 3.07030 3.07563 3.05595 3.11762 3.09265 3.15277 3.12245 3.13326 -2.04685 0.23477 2.05358 -1.94799 -0.07376 2.21336 -2.36632 -0.07920 -0.12039 2.32277 2.02302 -1.81701 2.10490 -1.98693 -1.93531 0.25605 1.86205 -2.11343 -0.30166 2.00604 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 0.00007 0.00000 0.00004 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00005 0.00000 0.00006 -0.00000 0.00003 -0.00001 0.00002 0.00004 -0.00042 -0.00053 -0.00055 -0.00066 0.00059 0.00055 0.00044 0.00040 -0.00013 -0.00015 -0.00010 -0.00012 -0.00022 -0.00024 -0.00020 -0.00021 0.00036 0.00038 0.00045 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 0.00007 0.00000 0.00004 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00006 0.00000 0.00007 -0.00000 0.00003 -0.00001 0.00002 0.00004 -0.00042 -0.00053 -0.00055 -0.00066 0.00059 0.00055 0.00044 0.00040 -0.00013 -0.00015 -0.00010 -0.00012 -0.00022 -0.00024 -0.00020 -0.00021 0.00036 0.00038 0.00045 0.00047 1.86218 1.81604 3.25136 3.28315 1.81558 1.86447 1.81678 3.25266 3.24995 1.81659 1.86419 3.24759 1.86450 1.81628 1.86467 1.85662 1.96761 2.07827 1.84761 1.95030 2.06635 1.85179 2.08213 1.95542 2.18530 1.96961 1.85519 2.10572 1.95070 1.85453 3.02541 3.06316 3.07036 3.07563 3.05602 3.11762 3.09268 3.15277 3.12247 3.13330 -2.04726 0.23424 2.05303 -1.94865 -0.07318 2.21390 -2.36588 -0.07880 -0.12052 2.32261 2.02292 -1.81714 2.10468 -1.98717 -1.93550 0.25584 1.86241 -2.11305 -0.30121 2.00650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.001053 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.441863e-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 5 5 5 6 7 7 7 11 13 13 2 3 10 11 11 6 9 12 13 8 10 15 12 14 15 0.9854 0.961 1.7206 1.7374 0.9608 0.9866 0.9614 1.7213 1.7198 0.9613 0.9865 1.7186 0.9866 0.9611 0.9867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 10 10 9 12 12 10 15 15 4 12 12 14 15 15 106.376 112.7337 119.072 105.8599 111.7416 118.3935 106.1003 119.3026 112.038 125.209 112.8507 106.2948 120.6493 111.7679 106.2567 -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 1 5 7 1 5 1 5 2 6 10 12 15 2 6 10 12 11 13 7 11 13 11 13 7 11 13 1 5 7 4 13 1 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.3449 -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 = 0.0 175.5066 175.9152 176.2207 175.0933 178.6264 177.1959 180.6407 178.9033 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 10 10 6 6 9 9 9 9 12 12 8 8 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 8 15 8 15 4 12 4 12 2 4 2 4 14 15 14 15 6 14 6 -117.2756 13.4513 117.6616 -111.6115 -4.2264 126.816 -135.5804 -4.538 -6.8976 133.0849 115.9103 -104.1072 120.6017 -113.8428 -110.8849 14.6706 106.6877 -121.0907 -17.2839 -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) -0.0099546852 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:1.5522,-.9829,1.3095;.631,-1.3269,1.2099;1.6401,-.7182,2.2261;-1.5208,-1.853,1.783;-2.2206,-.0248,-.5613;-1.5682,.6519,-.8698;1.9427,1.0049,-.4055;2.5604,.66,-1.052;-2.5637,-.4267,-1.3608;1.8172,.2783,.2536;-.974,-1.7774,.9997;-1.4472,-1.1448,.4048;-.4025,1.7002,-1.4268;-.5358,2.6061,-1.1439;.4872,1.4418,-1.0795; 0.000000 0.988340 0.000000 0.958127 1.556081 0.000000 3.228710 2.288108 3.387557 0.000000 4.318745 3.600572 4.811983 3.054097 0.000000 4.142355 3.616321 4.664265 3.648920 0.989379 0.000000 2.654208 3.125259 3.159991 4.995289 4.291614 3.559065 0.000000 3.048257 3.575797 3.673112 5.568500 4.854663 4.132635 0.958334 0.000000 4.937620 4.198215 5.533773 3.606330 0.958393 1.547732 4.823861 5.247110 0.000000 1.666063 2.213221 2.216983 4.245469 4.130384 3.586505 0.988953 1.549983 4.721828 0.000000 2.666255 1.680254 3.075672 0.958282 2.657457 3.122498 4.268835 4.758369 3.150142 3.545938 0.000000 3.137038 2.236146 3.609783 1.551261 1.669027 2.206244 4.095015 4.630353 2.208981 3.564346 0.988962 0.000000 4.302007 4.145349 4.833682 4.917206 2.651517 1.663731 2.650803 3.162508 3.032962 3.126158 4.278841 3.541212 0.000000 4.822767 4.729664 5.209747 5.424044 3.178027 2.227034 3.041686 3.658108 3.654756 3.592752 4.899165 4.159063 0.958274 0.000000 3.566628 3.595550 4.113616 4.804359 3.122782 2.211901 1.662498 2.215914 3.588606 2.213602 4.101415 3.554638 0.989400 1.551118 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:-2.2201,.4881,.0569;-1.5097,1.1688,-.0368;-2.6493,.6647,.8951;-.1502,2.9215,.5248;2.0796,.8929,.0347;1.8837,-.0757,.0832;-1.1463,-1.9349,-.0891;-1.4542,-2.2953,-.922;2.6248,1.0006,-.7462;-1.5684,-1.0436,-.015;-.2106,2.2299,-.1358;.6502,1.745,-.0931;1.4888,-1.6918,.0659;1.7321,-2.1538,.8694;.5098,-1.8061,-.0199; 2.1554409 2.1301106 1.0890074 -19.12573 -19.12469 -19.12437 -19.12419 -19.12411 -1.03202 -1.02114 -1.02057 -1.00243 -1.00153 -0.54618 -0.54134 -0.53962 -0.53840 -0.53724 -0.43836 -0.43463 -0.39257 -0.39021 -0.36313 -0.32796 -0.32418 -0.32324 -0.32217 -0.31757 0.00311 0.03556 0.03852 0.06645 0.06904 0.11110 0.12173 0.12890 0.13047 0.14353 0.15145 0.16385 0.17273 0.18663 0.20189 0.20494 0.20712 0.22539 0.23681 0.24792 0.25396 0.27735 0.28134 0.29966 0.30437 0.30745 0.32343 0.34024 0.35982 0.38260 0.47341 0.48511 0.48840 0.51490 0.52009 0.57643 0.57908 0.58382 0.63414 0.64064 0.87477 0.92771 0.93662 0.95595 0.96107 0.97756 1.02493 1.02716 1.02904 1.03406 1.07956 1.08772 1.09564 1.09747 1.11756 1.22753 1.24168 1.25478 1.27358 1.29145 1.30209 1.30964 1.32577 1.37056 1.37971 1.38811 1.39828 1.40645 1.43900 1.46140 1.56592 1.59050 1.60552 1.62361 1.62778 1.70004 1.76096 1.76967 1.78600 1.80678 2.01534 2.02176 2.02398 2.03009 2.04004 2.28497 2.31483 2.32062 2.33833 2.34494 2.50473 2.54261 2.54770 2.56933 2.58572 2.68591 2.69094 2.72662 2.75710 2.76460 3.09587 3.10184 3.11240 3.11790 3.12589 3.13727 3.14395 3.18682 3.19439 3.20860 3.30043 3.30529 3.31579 3.32412 3.33609 3.62254 3.66817 3.70773 3.73714 3.76476 3.88820 3.89648 3.90314 3.91656 3.92761 4.95810 4.97243 4.97982 4.99024 5.00030 5.35360 5.35979 5.40491 5.40735 5.43407 5.66862 5.67553 5.67765 5.68273 5.68439 49.86113 49.86425 49.91818 49.92071 49.93591 1-A. 0.1105 0.2382 1.1430 1.1728 -32.5645 -30.5085 -30.2774 -0.0507 -3.4617 3.6512 -1.4477 0.6083 0.8394 -0.0507 -3.4617 3.6512 3.6301 9.2693 1.0588 0.6435 0.5205 2.5096 -1.3736 -4.0147 9.5075 -20.5762 -537.2464 -494.7794 -37.3886 3.2505 -51.7960 -4.0981 41.1749 -3.1651 3.7199 -179.3814 -79.5184 -84.5555 -6.8047 18.9797 -0.0046 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:1.5744,-.9726,1.3423;.6447,-1.2982,1.3178;1.7819,-.8148,2.2673;-1.643,-1.9064,1.8307;-2.2269,-.1081,-.6723;-1.6197,.6263,-.928;1.9786,.9773,-.489;2.6343,.6491,-1.1106;-2.5576,-.4749,-1.4972;1.8731,.2737,.1943;-1.0222,-1.7443,1.1155;-1.4946,-1.1752,.4625;-.4424,1.8016,-1.3641;-.5467,2.7204,-1.1019;.4641,1.5345,-1.0801; 0.000000 0.985424 0.000000 0.961005 1.558391 0.000000 3.385568 2.422038 3.621041 0.000000 4.388228 3.690915 5.021153 3.136819 0.000000 4.232382 3.724812 4.884443 3.744981 0.986634 0.000000 2.705414 3.197120 3.293634 5.178035 4.347187 3.641892 0.000000 3.125732 3.694262 3.778932 5.785895 4.939345 4.257973 0.961297 0.000000 5.038276 4.342392 5.754876 3.736375 0.961400 1.554409 4.868446 5.326179 0.000000 1.720562 2.289504 2.343232 4.448905 4.207941 3.685529 0.986484 1.556666 4.801243 0.000000 2.718365 1.737360 3.170751 0.960763 2.706426 3.186276 4.357317 4.904483 3.285589 3.647375 0.000000 3.199105 2.307212 3.758056 1.558361 1.721254 2.279099 4.195435 4.780247 2.336839 3.675924 0.986650 0.000000 4.369022 4.240603 4.998067 5.039555 2.703763 1.719802 2.702978 3.295187 3.110319 3.181875 4.365550 3.647600 0.000000 4.910293 4.839687 5.410327 5.586444 3.317851 2.359406 3.128988 3.795871 3.795982 3.677144 5.007594 4.303617 0.961135 0.000000 3.658720 3.715658 4.296650 4.975076 3.178977 2.278162 1.718560 2.344064 3.652627 2.280098 4.216610 3.682147 0.986738 1.558339 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:-2.1449,-.8505,.0603;-1.9651,.1181,.0347;-2.7302,-.9977,.8082;-1.7725,2.4827,.5222;1.2508,1.9244,-.1002;1.646,1.0314,.0405;.1412,-2.2781,-.1734;.0725,-2.7902,-.9841;1.6858,2.2847,-.8782;-.7146,-1.7963,-.0808;-1.4509,1.7758,-.0434;-.4694,1.8715,-.0751;2.2137,-.584,.2018;2.6752,-.864,.997;1.4929,-1.2415,.0547; 2.0611274 2.0500909 1.0494404 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 4.34873519e-02 9.37067244e-02 4.49698446e-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 0.001472723 0.000230705 -0.002174888 -0.000648371 -0.000875047 0.000874498 0.000629276 -0.000031786 0.003646911 -0.002227582 -0.001220902 0.002424027 0.000133628 -0.000698326 0.002172561 0.000137761 0.000917211 -0.001175994 -0.001275308 0.001680707 -0.000159492 0.003396819 -0.000713136 -0.002080427 -0.002442367 -0.001030490 -0.003115079 0.000841720 -0.001233641 0.000608987 0.001881892 -0.001158201 -0.000557727 -0.001466868 0.000767977 -0.000117864 -0.001470129 -0.001363520 -0.000793925 -0.000281391 0.003924018 0.000053760 0.001318196 0.000804432 0.000394651 0.003924018 0.001586063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 0 1 -382.366747706949 -382.366832836863 -0.000085129914 -382.366833384666 -0.000000547803 -382.366844517579 -0.000011132913 -382.366844432278 0.000000085302 -382.366844586408 -0.000000154130 -382.366844586554 -0.000000000146 -382.366844586619 -0.000000000065 -382.366844586635 -0.000000000016 -382.366844587 9 3.811495605889e+02 -1.312613211553e+03 3.451931820858e+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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4554.600S Fri Apr 21 22:38:13 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 -0.704903 0.449475 0.260682 0.264902 -0.691864 0.430394 -0.705511 0.265572 0.262543 0.441394 -0.704943 0.431648 -0.700273 0.264524 0.436358 -0.00000 -19.12472 -19.12351 -19.12322 -19.12296 -19.12243 -1.02562 -1.01663 -1.01579 -1.00092 -0.99996 -0.54496 -0.54003 -0.53802 -0.53414 -0.53265 -0.43301 -0.43025 -0.38858 -0.38678 -0.35902 -0.32623 -0.32203 -0.32097 -0.32023 -0.31514 0.00577 0.03657 0.03848 0.06568 0.06738 0.11460 0.12296 0.12703 0.12921 0.14399 0.14962 0.16043 0.17323 0.18721 0.20391 0.20575 0.21190 0.22802 0.23635 0.24417 0.24973 0.27644 0.28231 0.29016 0.29537 0.29881 0.30933 0.33074 0.34941 0.37117 0.48619 0.48935 0.49565 0.50894 0.51224 0.56633 0.59186 0.59484 0.62640 0.63237 0.89006 0.93762 0.94684 0.95738 0.97113 0.98628 1.02616 1.02942 1.03228 1.03767 1.07315 1.07677 1.07763 1.08358 1.11738 1.23856 1.25930 1.26908 1.28767 1.29416 1.29716 1.30117 1.32585 1.35649 1.36000 1.36690 1.39359 1.41469 1.42603 1.45420 1.54159 1.58392 1.59808 1.61323 1.61934 1.70323 1.74829 1.76194 1.77843 1.80623 2.01719 2.02409 2.02689 2.02766 2.03309 2.30702 2.30848 2.31530 2.31644 2.32751 2.45996 2.49081 2.49459 2.50081 2.50762 2.67762 2.68327 2.70027 2.73383 2.73782 3.10267 3.10882 3.11250 3.11642 3.12235 3.13691 3.13993 3.17881 3.18433 3.20347 3.29680 3.30629 3.31276 3.31384 3.32177 3.65125 3.68831 3.70619 3.72591 3.74760 3.88271 3.88855 3.89484 3.90708 3.91169 4.95053 4.97082 4.97520 4.97783 4.98774 5.37695 5.38172 5.38820 5.39275 5.40490 5.65055 5.65643 5.65964 5.67039 5.67574 49.85573 49.85926 49.90848 49.91067 49.92348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700405 0.436590 0.266861 0.270833 -0.693552 0.428588 -0.700511 0.268562 0.266078 0.432302 -0.705371 0.430690 -0.701334 0.268860 0.431806 -0.00000 -7.13395540e-02 6.88643629e-02 3.71980975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1813 0.1750 0.9455 0.9785 -29.9925 -29.3931 -30.0065 -0.7654 -4.6536 0.9224 -0.1951 0.4043 -0.2091 -0.7654 -4.6536 0.9224 -4.4934 7.7032 0.3511 -4.8070 1.6630 23.4068 3.7843 -3.7780 -11.6118 -11.0654 -531.9154 -521.9593 -39.8436 -0.3045 -17.6946 -17.1029 34.4044 -2.7783 0.7135 -165.8415 -81.9059 -82.0412 -24.4212 -31.8562 2.7633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668446 2.18E-9 8.732E-6 -0.5285385,-2.9123208,3.4408593,1.4250142,-0.2615863,-0.6582336 C01 [X(H10O5)] -0.1116076 0.1573724 0.3331353 -0.000002331 0.000020673 0.000005738 0.000011293 0.000005242 0.000005629 -0.000001326 -0.000016875 0.000000584 0.000001812 0.000008664 0.000000911 0.000005821 -0.000003803 0.000001192 -0.000002932 -0.000002564 0.000002280 0.000012156 0.000007499 0.000019946 -0.000007831 -0.000001028 -0.000001688 -0.000000314 0.000001319 0.000000178 -0.000003434 -0.000009384 -0.000023371 -0.000015119 -0.000015099 -0.000011677 0.000004011 0.000004588 0.000008929 0.000001175 0.000010577 -0.000007461 -0.000000959 0.000001859 -0.000001988 -0.000002021 -0.000011666 0.000000796 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:1.5744,-.9726,1.3423;.6447,-1.2982,1.3178;1.7819,-.8148,2.2673;-1.643,-1.9064,1.8307;-2.2269,-.1081,-.6723;-1.6197,.6263,-.928;1.9786,.9773,-.489;2.6343,.6491,-1.1106;-2.5576,-.4749,-1.4972;1.8731,.2737,.1943;-1.0222,-1.7443,1.1155;-1.4946,-1.1752,.4625;-.4424,1.8016,-1.3641;-.5467,2.7204,-1.1019;.4641,1.5345,-1.0801; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF14 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:1.5744,-.9726,1.3423;.6447,-1.2982,1.3178;1.7819,-.8148,2.2673;-1.643,-1.9064,1.8307;-2.2269,-.1081,-.6723;-1.6197,.6263,-.928;1.9786,.9773,-.489;2.6343,.6491,-1.1106;-2.5576,-.4749,-1.4972;1.8731,.2737,.1943;-1.0222,-1.7443,1.1155;-1.4946,-1.1752,.4625;-.4424,1.8016,-1.3641;-.5467,2.7204,-1.1019;.4641,1.5345,-1.0801; Optimization 5H2O-solo/ CONF14 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/CONF14/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 5 5 5 6 7 7 7 11 13 13 2 3 10 11 11 6 9 12 13 8 10 15 12 14 15 0.9854 0.961 1.7206 1.7374 0.9608 0.9866 0.9614 1.7213 1.7198 0.9613 0.9865 1.7186 0.9866 0.9611 0.9867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 10 10 9 12 12 10 15 15 4 12 12 14 15 15 106.376 112.7337 119.072 105.8599 111.7416 118.3935 106.1003 119.3026 112.038 125.209 112.8507 106.2948 120.6493 111.7679 106.2567 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 1 5 7 1 5 1 5 7 2 6 10 12 15 2 6 10 12 15 11 13 7 11 13 11 13 7 11 13 13 1 5 7 4 13 1 5 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3449 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 175.5066 175.9152 176.2207 175.0933 178.6264 177.1959 180.6407 178.9033 179.5224 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 10 10 6 6 9 9 9 9 12 12 8 8 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 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 8 15 8 15 4 12 4 12 2 4 2 4 14 15 14 15 6 14 6 14 -117.2756 13.4513 117.6616 -111.6115 -4.2264 126.816 -135.5804 -4.538 -6.8976 133.0849 115.9103 -104.1072 120.6017 -113.8428 -110.8849 14.6706 106.6877 -121.0907 -17.2839 114.9376 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 0.00119 0.00165 0.00255 0.00324 0.00416 0.00774 0.00839 0.01024 0.01207 0.01466 0.01586 0.01685 0.01774 0.02022 0.02111 0.02210 0.02362 0.02370 0.02391 0.02536 0.02652 0.02705 0.06914 0.07184 0.07222 0.07352 0.07864 0.43977 0.44113 0.45148 0.45822 0.46158 0.54207 0.54254 0.54308 0.54335 0.54434 Angle between quadratic step and forces= 74.55 degrees. 1 2 3 0.00781669 0.00004501 0.00000000 0.00004135 0.00000585 0.00000585 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 1.86218 1.81604 3.25139 3.28314 1.81558 1.86447 1.81678 3.25270 3.24995 1.81659 1.86418 3.24761 1.86450 1.81628 1.86467 1.85661 1.96757 2.07820 1.84760 1.95026 2.06636 1.85180 2.08222 1.95543 2.18531 1.96962 1.85520 2.10573 1.95072 1.85453 3.02544 3.06317 3.07030 3.07563 3.05595 3.11762 3.09265 3.15277 3.12245 3.13326 -2.04685 0.23477 2.05358 -1.94799 -0.07376 2.21336 -2.36632 -0.07920 -0.12039 2.32277 2.02302 -1.81701 2.10490 -1.98693 -1.93531 0.25605 1.86205 -2.11343 -0.30166 2.00604 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00016 0.00080 0.00004 -0.00002 -0.00001 -0.00027 0.00016 0.00002 -0.00009 0.00022 -0.00000 0.00001 0.00003 0.00036 0.00198 0.00448 0.00023 0.00145 0.00063 -0.00028 -0.00267 -0.00026 -0.00264 -0.00265 -0.00060 -0.00026 -0.00070 0.00003 0.00025 -0.00032 0.00021 0.00091 0.00057 -0.00038 0.00093 0.00126 -0.00066 0.00142 -0.00665 -0.01089 -0.01370 -0.01794 0.02970 0.02179 0.02127 0.01336 -0.00876 -0.01619 -0.00627 -0.01370 0.00039 -0.00071 0.00249 0.00139 0.00129 0.00091 0.00430 0.00392 -0.00000 -0.00005 0.00016 0.00080 0.00004 -0.00002 -0.00001 -0.00027 0.00016 0.00002 -0.00009 0.00022 -0.00000 0.00001 0.00003 0.00034 0.00196 0.00447 0.00023 0.00145 0.00063 -0.00028 -0.00267 -0.00027 -0.00265 -0.00267 -0.00061 -0.00026 -0.00070 0.00003 0.00024 -0.00032 0.00020 0.00091 0.00057 -0.00037 0.00093 0.00126 -0.00067 0.00142 -0.00665 -0.01089 -0.01371 -0.01795 0.02970 0.02179 0.02127 0.01336 -0.00876 -0.01619 -0.00627 -0.01370 0.00039 -0.00071 0.00249 0.00139 0.00129 0.00091 0.00430 0.00392 1.86218 1.81599 3.25155 3.28393 1.81562 1.86445 1.81677 3.25243 3.25012 1.81660 1.86410 3.24783 1.86450 1.81629 1.86469 1.85695 1.96953 2.08267 1.84783 1.95171 2.06699 1.85152 2.07955 1.95517 2.18266 1.96695 1.85458 2.10547 1.95002 1.85456 3.02568 3.06285 3.07050 3.07654 3.05653 3.11725 3.09358 3.15403 3.12178 3.13468 -2.05350 0.22388 2.03987 -1.96594 -0.04407 2.23514 -2.34506 -0.06584 -0.12915 2.30658 2.01675 -1.83071 2.10529 -1.98764 -1.93281 0.25744 1.86334 -2.11253 -0.29736 2.00996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.031739 0.007817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.762753e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9131208996 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) -0.0094966081 0.000000 0.985424 0.000000 0.961005 1.558391 0.000000 3.385568 2.422038 3.621041 0.000000 4.388228 3.690915 5.021153 3.136819 0.000000 4.232382 3.724812 4.884443 3.744981 0.986634 0.000000 2.705414 3.197120 3.293634 5.178035 4.347187 3.641892 0.000000 3.125732 3.694262 3.778932 5.785895 4.939345 4.257973 0.961297 0.000000 5.038276 4.342392 5.754876 3.736375 0.961400 1.554409 4.868446 5.326179 0.000000 1.720562 2.289504 2.343232 4.448905 4.207941 3.685529 0.986484 1.556666 4.801243 0.000000 2.718365 1.737360 3.170751 0.960763 2.706426 3.186276 4.357317 4.904483 3.285589 3.647375 0.000000 3.199105 2.307212 3.758056 1.558361 1.721254 2.279099 4.195435 4.780247 2.336839 3.675924 0.986650 0.000000 4.369022 4.240603 4.998067 5.039555 2.703763 1.719802 2.702978 3.295187 3.110319 3.181875 4.365550 3.647600 0.000000 4.910293 4.839687 5.410327 5.586444 3.317851 2.359406 3.128988 3.795871 3.795982 3.677144 5.007594 4.303617 0.961135 0.000000 3.658720 3.715658 4.296650 4.975076 3.178977 2.278162 1.718560 2.344064 3.652627 2.280098 4.216610 3.682147 0.986738 1.558339 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:-2.1449,-.8505,.0603;-1.9651,.1181,.0347;-2.7302,-.9977,.8082;-1.7725,2.4827,.5222;1.2508,1.9244,-.1002;1.646,1.0314,.0405;.1412,-2.2781,-.1734;.0725,-2.7902,-.9841;1.6858,2.2847,-.8782;-.7146,-1.7963,-.0808;-1.4509,1.7758,-.0434;-.4694,1.8715,-.0751;2.2137,-.584,.2018;2.6752,-.864,.997;1.4929,-1.2415,.0547; 2.0611274 2.0500909 1.0494404 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 -382.366844586630 -382.366844587 1 3.811495570181e+02 -1.312613211138e+03 3.451931852417e+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 1.17D+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 1.69D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.20D-03 1.32D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.27D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.82D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.12D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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. 47.084 -0.103 46.856 -0.649 0.019 37.315 51.384 -0.208 51.347 -1.273 0.269 46.845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1678S Fri Apr 21 22:45:25 2023 -19.12472 -19.12351 -19.12322 -19.12296 -19.12243 -1.02562 -1.01663 -1.01579 -1.00092 -0.99996 -0.54496 -0.54003 -0.53802 -0.53414 -0.53265 -0.43301 -0.43025 -0.38858 -0.38678 -0.35902 -0.32623 -0.32203 -0.32097 -0.32023 -0.31514 0.00577 0.03657 0.03848 0.06568 0.06738 0.11460 0.12296 0.12703 0.12921 0.14399 0.14962 0.16043 0.17323 0.18721 0.20391 0.20575 0.21190 0.22802 0.23635 0.24417 0.24973 0.27644 0.28231 0.29016 0.29537 0.29881 0.30933 0.33074 0.34941 0.37117 0.48619 0.48935 0.49565 0.50894 0.51224 0.56633 0.59186 0.59484 0.62640 0.63237 0.89006 0.93762 0.94684 0.95738 0.97113 0.98628 1.02616 1.02942 1.03228 1.03767 1.07315 1.07677 1.07763 1.08358 1.11738 1.23856 1.25930 1.26908 1.28767 1.29416 1.29716 1.30117 1.32585 1.35649 1.36000 1.36690 1.39359 1.41469 1.42603 1.45420 1.54159 1.58392 1.59808 1.61323 1.61934 1.70323 1.74829 1.76194 1.77844 1.80623 2.01719 2.02409 2.02689 2.02766 2.03309 2.30702 2.30848 2.31530 2.31644 2.32751 2.45996 2.49081 2.49459 2.50081 2.50762 2.67762 2.68327 2.70027 2.73383 2.73782 3.10267 3.10882 3.11250 3.11642 3.12235 3.13691 3.13993 3.17881 3.18433 3.20347 3.29680 3.30629 3.31276 3.31384 3.32177 3.65125 3.68831 3.70619 3.72591 3.74760 3.88271 3.88855 3.89484 3.90708 3.91169 4.95053 4.97082 4.97520 4.97783 4.98774 5.37695 5.38172 5.38820 5.39275 5.40490 5.65055 5.65643 5.65964 5.67039 5.67574 49.85573 49.85926 49.90848 49.91067 49.92348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700405 0.436590 0.266861 0.270833 -0.693552 0.428588 -0.700511 0.268562 0.266078 0.432302 -0.705371 0.430690 -0.701334 0.268860 0.431806 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.003047 0.001114 0.000354 -0.003847 -0.000668 -0.00000 -7.13395996e-02 6.88643445e-02 3.71980937e-01 4.70843213e+01 -1.02514794e-01 4.68562489e+01 -6.48908346e-01 1.89323143e-02 3.73151372e+01 -3.4737 -3.2962 -1.6991 -0.0008 0.0005 0.0009 26.2797 46.7829 70.9044 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 26.2755 46.7820 70.9044 75.2306 185.3820 188.5580 202.1692 234.0724 246.3050 249.6410 275.1690 308.8589 313.1842 315.2097 429.2458 446.6960 473.6720 487.9970 555.0834 748.0432 835.3042 895.9524 919.2638 1026.8307 1641.3851 1652.0825 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0.390344 9 0.143813e+01 0.157797 0.363341 10 0.142813e+01 0.154769 0.356369 11 0.136062e+01 0.133736 0.307938 12 0.129077e+01 0.110850 0.255241 13 0.128307e+01 0.108249 0.249253 14 0.127954e+01 0.107055 0.246503 15 0.114418e+01 0.058493 0.134685 16 0.113101e+01 0.053465 0.123108 17 0.111321e+01 0.046576 0.107244 18 0.110485e+01 0.043304 0.099711 19 0.107372e+01 0.030890 0.071126 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412145e+06 5.615050 12.929131 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1813 0.1750 0.9455 0.9785 -29.9925 -29.3931 -30.0065 -0.7654 -4.6536 0.9224 -0.1951 0.4043 -0.2091 -0.7654 -4.6536 0.9224 -4.4934 7.7032 0.3511 -4.8070 1.6630 23.4068 3.7843 -3.7780 -11.6118 -11.0654 -531.9155 -521.9594 -39.8436 -0.3045 -17.6946 -17.1029 34.4043 -2.7783 0.7135 -165.8416 -81.9059 -82.0412 -24.4212 -31.8562 2.7633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668446 1.208E-9 8.735E-6 0.1237894 0.1363255 -382.2305191 -382.2295749 -382.2814945 -0.5285387,-2.9123202,3.4408589,1.4250139,-0.2615864,-0.6582331 C01 [X(H10O5)] -0.1116076 0.1573724 0.3331353 -0.910267 -0.0831887 -0.0762627 -0.0973309 -0.7987201 0.1605129 -0.0281596 0.1485833 -0.5646534 0.8911072 0.1599652 0.0946804 0.1669256 0.349651 0.0072431 0.0990856 0.0341014 0.2340478 0.3087372 -0.0296156 0.0619869 -0.0265423 0.3184252 0.0006423 0.0073371 -0.0072679 0.1691417 0.1864732 -0.0007606 0.0671966 0.0394271 0.3422744 -0.0039067 0.0273748 0.0163095 0.2638991 -0.8585159 -0.0633738 -0.0634693 -0.0736658 -0.8873467 0.1750275 -0.0144614 0.1806496 -0.5580345 0.608308 0.3233226 -0.0845366 0.3309476 0.6596597 -0.0973997 -0.0802638 -0.0746765 0.236963 -0.8158753 -0.0488331 -0.0900573 -0.0910876 -0.7076697 0.2409712 -0.0860322 0.2198198 -0.7824639 0.2677099 0.0602841 0.0393169 0.1013796 0.2554471 -0.0335319 0.0213045 0.0004556 0.2780068 0.3395964 -0.0162832 0.0113775 -0.0132416 0.2896117 0.0173972 -0.0342312 -0.0164885 0.170164 0.297816 0.1318854 -0.0855508 0.1327252 0.5590248 -0.3341315 -0.07339 -0.3504687 0.6499876 -0.762663 -0.0203254 -0.214559 -0.0627647 -0.7910272 0.1533184 -0.1927201 0.1261602 -0.7463912 0.3303149 -0.1429544 0.2082046 -0.1367856 0.5344401 -0.2976501 0.2230498 -0.2968329 0.6440807 -0.9747253 0.03692 -0.0162717 0.0059761 -0.6758154 0.1666585 -0.0068703 0.2036346 -0.6579279 0.2705252 -0.0611868 -0.0186719 -0.0133202 0.2116764 -0.0465418 -0.0109002 -0.0771851 0.3162998 0.8214585 -0.2458557 0.1666164 -0.2626424 0.3403686 -0.1086094 0.148877 -0.1067945 0.3468805 46.2873397|1.4947646|42.71573|1.6126323|-4.6700177|42.2526377 -0.000002356 0.000020672 0.000005748 0.000011325 0.000005245 0.000005633 -0.000001330 -0.000016880 0.000000575 0.000001818 0.000008666 0.000000902 0.000005830 -0.000003796 0.000001173 -0.000002950 -0.000002579 0.000002282 0.000012156 0.000007479 0.000019956 -0.000007835 -0.000001027 -0.000001682 -0.000000310 0.000001327 0.000000189 -0.000003426 -0.000009364 -0.000023390 -0.000015134 -0.000015095 -0.000011677 0.000004015 0.000004579 0.000008942 0.000001184 0.000010576 -0.000007458 -0.000000958 0.000001860 -0.000001987 -0.000002029 -0.000011660 0.000000792 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:1.5744,-.9726,1.3423;.6447,-1.2982,1.3178;1.7819,-.8148,2.2673;-1.643,-1.9064,1.8307;-2.2269,-.1081,-.6723;-1.6197,.6263,-.928;1.9786,.9773,-.489;2.6343,.6491,-1.1106;-2.5576,-.4749,-1.4972;1.8731,.2737,.1943;-1.0222,-1.7443,1.1155;-1.4946,-1.1752,.4625;-.4424,1.8016,-1.3641;-.5467,2.7204,-1.1019;.4641,1.5345,-1.0801; 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:1.5744,-.9726,1.3423;.6447,-1.2982,1.3178;1.7819,-.8148,2.2673;-1.643,-1.9064,1.8307;-2.2269,-.1081,-.6723;-1.6197,.6263,-.928;1.9786,.9773,-.489;2.6343,.6491,-1.1106;-2.5576,-.4749,-1.4972;1.8731,.2737,.1943;-1.0222,-1.7443,1.1155;-1.4946,-1.1752,.4625;-.4424,1.8016,-1.3641;-.5467,2.7204,-1.1019;.4641,1.5345,-1.0801; 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/ CONF14 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 25 203.9131208996 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) -0.0094966081 0.000000 0.985424 0.000000 0.961005 1.558391 0.000000 3.385568 2.422038 3.621041 0.000000 4.388228 3.690915 5.021153 3.136819 0.000000 4.232382 3.724812 4.884443 3.744981 0.986634 0.000000 2.705414 3.197120 3.293634 5.178035 4.347187 3.641892 0.000000 3.125732 3.694262 3.778932 5.785895 4.939345 4.257973 0.961297 0.000000 5.038276 4.342392 5.754876 3.736375 0.961400 1.554409 4.868446 5.326179 0.000000 1.720562 2.289504 2.343232 4.448905 4.207941 3.685529 0.986484 1.556666 4.801243 0.000000 2.718365 1.737360 3.170751 0.960763 2.706426 3.186276 4.357317 4.904483 3.285589 3.647375 0.000000 3.199105 2.307212 3.758056 1.558361 1.721254 2.279099 4.195435 4.780247 2.336839 3.675924 0.986650 0.000000 4.369022 4.240603 4.998067 5.039555 2.703763 1.719802 2.702978 3.295187 3.110319 3.181875 4.365550 3.647600 0.000000 4.910293 4.839687 5.410327 5.586444 3.317851 2.359406 3.128988 3.795871 3.795982 3.677144 5.007594 4.303617 0.961135 0.000000 3.658720 3.715658 4.296650 4.975076 3.178977 2.278162 1.718560 2.344064 3.652627 2.280098 4.216610 3.682147 0.986738 1.558339 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:-2.1449,-.8505,.0603;-1.9651,.1181,.0347;-2.7302,-.9977,.8082;-1.7725,2.4827,.5222;1.2508,1.9244,-.1002;1.646,1.0314,.0405;.1412,-2.2781,-.1734;.0725,-2.7902,-.9841;1.6858,2.2847,-.8782;-.7146,-1.7963,-.0808;-1.4509,1.7758,-.0434;-.4694,1.8715,-.0751;2.2137,-.584,.2018;2.6752,-.864,.997;1.4929,-1.2415,.0547; 2.0611274 2.0500909 1.0494404 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 -382.366844586633 -382.366844587 1 3.811495625085e+02 -1.312613212635e+03 3.451931812480e+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. PT39.200S Fri Apr 21 22:45:36 2023 -19.12472 -19.12351 -19.12322 -19.12296 -19.12243 -1.02562 -1.01663 -1.01579 -1.00092 -0.99996 -0.54496 -0.54003 -0.53802 -0.53414 -0.53265 -0.43301 -0.43025 -0.38858 -0.38678 -0.35902 -0.32623 -0.32203 -0.32097 -0.32023 -0.31514 0.00577 0.03657 0.03848 0.06568 0.06738 0.11460 0.12296 0.12703 0.12921 0.14399 0.14962 0.16043 0.17323 0.18721 0.20391 0.20575 0.21190 0.22802 0.23635 0.24417 0.24973 0.27644 0.28231 0.29016 0.29537 0.29881 0.30933 0.33074 0.34941 0.37117 0.48619 0.48935 0.49565 0.50894 0.51224 0.56633 0.59186 0.59484 0.62640 0.63237 0.89006 0.93762 0.94684 0.95738 0.97113 0.98628 1.02616 1.02942 1.03228 1.03767 1.07315 1.07677 1.07763 1.08358 1.11738 1.23856 1.25930 1.26908 1.28767 1.29416 1.29716 1.30117 1.32585 1.35649 1.36000 1.36690 1.39359 1.41469 1.42603 1.45420 1.54159 1.58392 1.59808 1.61323 1.61934 1.70323 1.74829 1.76194 1.77843 1.80623 2.01719 2.02409 2.02689 2.02766 2.03309 2.30702 2.30848 2.31530 2.31644 2.32751 2.45996 2.49081 2.49459 2.50081 2.50762 2.67762 2.68327 2.70027 2.73383 2.73782 3.10267 3.10882 3.11250 3.11642 3.12235 3.13691 3.13993 3.17881 3.18433 3.20347 3.29680 3.30629 3.31276 3.31384 3.32177 3.65125 3.68831 3.70619 3.72591 3.74760 3.88271 3.88855 3.89484 3.90708 3.91169 4.95053 4.97082 4.97520 4.97783 4.98774 5.37695 5.38172 5.38820 5.39275 5.40490 5.65055 5.65643 5.65964 5.67039 5.67574 49.85573 49.85926 49.90848 49.91067 49.92348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700405 0.436590 0.266861 0.270833 -0.693552 0.428588 -0.700511 0.268562 0.266078 0.432303 -0.705371 0.430690 -0.701334 0.268860 0.431806 -0.00000 -0.1813 0.1750 0.9455 0.9785 -29.9925 -29.3931 -30.0065 -0.7654 -4.6536 0.9224 -0.1951 0.4043 -0.2091 -0.7654 -4.6536 0.9224 -4.4934 7.7032 0.3511 -4.8070 1.6630 23.4068 3.7843 -3.7780 -11.6118 -11.0654 -531.9154 -521.9593 -39.8436 -0.3045 -17.6946 -17.1029 34.4044 -2.7783 0.7135 -165.8415 -81.9059 -82.0412 -24.4212 -31.8562 2.7633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668446 RMSD=1.568e-09 Dipole=-0.1116076,0.1573724,0.3331353 Quadrupole=-0.5285387,-2.9123211,3.4408598,1.4250141,-0.2615862,-0.6582338 PG=C01 [X(H10O5)] 0 1.5744298867 -0.9725566712 1.3423410421 0 0.6446777251 -1.2981595747 1.3177701056 0 1.7819199753 -0.8148383467 2.2673298022 0 -1.6429611586 -1.9063715929 1.8306583557 0 -2.226944251 -0.1081213895 -0.6723184245 0 -1.6197012249 0.6262794782 -0.9279687833 0 1.9785598618 0.9773172558 -0.4890335601 0 2.6342907884 0.6491103987 -1.1106350758 0 -2.5575674018 -0.4748747353 -1.4972250641 0 1.8730581921 0.2736743441 0.1942716874 0 -1.0222000391 -1.7442839773 1.1155021959 0 -1.4946284253 -1.1751697202 0.46251027 0 -0.4423621404 1.8015867514 -1.3641380979 0 -0.5466696532 2.7203538146 -1.1019019839 0 0.4640681665 1.534456156 -1.0800996596 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:1.5744,-.9726,1.3423;.6447,-1.2982,1.3178;1.7819,-.8148,2.2673;-1.643,-1.9064,1.8307;-2.2269,-.1081,-.6723;-1.6197,.6263,-.928;1.9786,.9773,-.489;2.6343,.6491,-1.1106;-2.5576,-.4749,-1.4972;1.8731,.2737,.1943;-1.0222,-1.7443,1.1155;-1.4946,-1.1752,.4625;-.4424,1.8016,-1.3641;-.5467,2.7204,-1.1019;.4641,1.5345,-1.0801; 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/ CONF14 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 25 203.9131208996 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) -0.0094966081 0.000000 0.985424 0.000000 0.961005 1.558391 0.000000 3.385568 2.422038 3.621041 0.000000 4.388228 3.690915 5.021153 3.136819 0.000000 4.232382 3.724812 4.884443 3.744981 0.986634 0.000000 2.705414 3.197120 3.293634 5.178035 4.347187 3.641892 0.000000 3.125732 3.694262 3.778932 5.785895 4.939345 4.257973 0.961297 0.000000 5.038276 4.342392 5.754876 3.736375 0.961400 1.554409 4.868446 5.326179 0.000000 1.720562 2.289504 2.343232 4.448905 4.207941 3.685529 0.986484 1.556666 4.801243 0.000000 2.718365 1.737360 3.170751 0.960763 2.706426 3.186276 4.357317 4.904483 3.285589 3.647375 0.000000 3.199105 2.307212 3.758056 1.558361 1.721254 2.279099 4.195435 4.780247 2.336839 3.675924 0.986650 0.000000 4.369022 4.240603 4.998067 5.039555 2.703763 1.719802 2.702978 3.295187 3.110319 3.181875 4.365550 3.647600 0.000000 4.910293 4.839687 5.410327 5.586444 3.317851 2.359406 3.128988 3.795871 3.795982 3.677144 5.007594 4.303617 0.961135 0.000000 3.658720 3.715658 4.296650 4.975076 3.178977 2.278162 1.718560 2.344064 3.652627 2.280098 4.216610 3.682147 0.986738 1.558339 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:-2.1449,-.8505,.0603;-1.9651,.1181,.0347;-2.7302,-.9977,.8082;-1.7725,2.4827,.5222;1.2508,1.9244,-.1002;1.646,1.0314,.0405;.1412,-2.2781,-.1734;.0725,-2.7902,-.9841;1.6858,2.2847,-.8782;-.7146,-1.7963,-.0808;-1.4509,1.7758,-.0434;-.4694,1.8715,-.0751;2.2137,-.584,.2018;2.6752,-.864,.997;1.4929,-1.2415,.0547; 2.0611274 2.0500909 1.0494404 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 -382.366844586633 -382.366844587 1 3.811495625085e+02 -1.312613212635e+03 3.451931812480e+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 7.7134 160.74 0.0286 0.000 25 26 0.66340 25 27 -0.19050 -382.083380840 2 Singlet-A 7.8932 157.08 0.0345 0.000 23 26 0.18853 23 28 0.10712 24 26 0.61850 24 27 0.11409 24 28 0.12497 3 Singlet-A 7.9073 156.80 0.0673 0.000 22 28 -0.11328 23 26 0.62905 23 27 0.11599 24 26 -0.19043 4 Singlet-A 7.9196 156.55 0.0432 0.000 22 26 0.64754 22 27 0.14458 23 28 -0.12625 5 Singlet-A 8.0119 154.75 0.1103 0.000 21 26 0.63112 21 27 -0.16857 25 28 0.17406 25 30 0.10718 6 Singlet-A 8.6438 143.44 0.0021 0.000 21 30 -0.13589 25 26 0.22680 25 27 0.61023 25 28 -0.14537 7 Singlet-A 8.6865 142.73 0.0038 0.000 20 26 -0.25775 21 26 -0.19346 21 27 -0.18169 22 27 0.10268 23 27 -0.10949 23 28 -0.12670 24 28 -0.10232 25 27 0.11739 25 28 0.46675 25 30 0.16841 8 Singlet-A 8.7559 141.60 0.0052 0.000 22 26 -0.13562 22 27 0.26853 22 29 -0.15043 23 27 -0.19125 23 29 0.11532 24 26 -0.20773 24 27 0.46391 24 29 -0.12215 25 28 -0.12227 9 Singlet-A 8.7650 141.45 0.0049 0.000 21 26 -0.17382 22 26 0.11797 22 27 -0.16789 23 27 0.22081 23 28 0.27457 24 26 -0.11940 24 27 0.17897 24 28 0.32876 24 29 0.12288 24 30 -0.14319 25 28 0.22831 25 30 0.12078 10 Singlet-A 8.7932 141.00 0.0041 0.000 22 26 0.12298 22 28 0.34096 22 29 -0.15768 23 26 0.21561 23 27 -0.19863 23 28 0.35022 23 29 -0.18869 24 28 -0.23987 25 28 0.10206 11 Singlet-A 8.9148 139.08 0.0044 0.000 20 26 0.27759 21 28 -0.10379 22 27 0.17661 22 28 0.17018 23 27 0.42988 23 28 -0.17444 24 27 0.22052 24 28 -0.22309 25 28 0.10062 12 Singlet-A 8.9337 138.78 0.0227 0.000 20 26 0.19495 21 27 0.28414 22 27 0.38979 24 27 -0.26689 24 28 0.24282 25 28 0.22229 13 Singlet-A 8.9544 138.46 0.0052 0.000 20 26 -0.13531 21 27 -0.33022 22 27 0.34571 23 27 0.23990 23 28 0.27664 24 27 -0.21874 25 28 -0.19201 14 Singlet-A 8.9754 138.14 0.0039 0.000 20 26 0.12762 21 27 -0.30532 22 28 0.37268 23 27 -0.15926 23 28 -0.23281 24 28 0.33891 25 28 -0.10242 15 Singlet-A 9.0272 137.35 0.0134 0.000 20 26 0.38484 21 27 -0.19770 21 28 -0.31732 22 28 -0.33903 23 27 -0.17899 24 28 -0.10149 16 Singlet-A 9.0728 136.66 0.0078 0.000 20 26 0.31030 21 27 -0.12615 21 28 0.55528 21 30 0.10913 25 27 0.12823 17 Singlet-A 9.4637 131.01 0.0155 0.000 20 27 0.12645 21 27 0.24510 24 29 0.14397 25 28 -0.15376 25 29 0.17008 25 30 0.53740 18 Singlet-A 9.4967 130.56 0.0016 0.000 22 27 0.17759 22 29 0.21765 22 30 -0.12063 23 27 -0.10394 23 29 -0.31459 24 27 0.14088 24 29 0.39917 24 30 -0.18013 25 29 -0.11268 25 30 -0.17161 19 Singlet-A 9.5202 130.23 0.0148 0.000 19 26 -0.13184 20 28 0.12602 22 28 0.19554 22 29 0.36333 23 28 0.12858 23 29 0.41046 24 28 -0.14479 24 30 -0.21128 20 Singlet-A 9.5459 129.88 0.0022 0.000 22 29 0.37912 22 30 -0.18480 23 28 0.19544 23 30 0.31109 24 27 0.13421 24 28 0.10646 24 29 -0.14208 24 30 0.28899 25 29 0.14825 PT1635.900S Fri Apr 21 22:52:56 2023 -19.12472 -19.12351 -19.12322 -19.12296 -19.12243 -1.02562 -1.01663 -1.01579 -1.00092 -0.99996 -0.54496 -0.54003 -0.53802 -0.53414 -0.53265 -0.43301 -0.43025 -0.38858 -0.38678 -0.35902 -0.32623 -0.32203 -0.32097 -0.32023 -0.31514 0.00577 0.03657 0.03848 0.06568 0.06738 0.11460 0.12296 0.12703 0.12921 0.14399 0.14962 0.16043 0.17323 0.18721 0.20391 0.20575 0.21190 0.22802 0.23635 0.24417 0.24973 0.27644 0.28231 0.29016 0.29537 0.29881 0.30933 0.33074 0.34941 0.37117 0.48619 0.48935 0.49565 0.50894 0.51224 0.56633 0.59186 0.59484 0.62640 0.63237 0.89006 0.93762 0.94684 0.95738 0.97113 0.98628 1.02616 1.02942 1.03228 1.03767 1.07315 1.07677 1.07763 1.08358 1.11738 1.23856 1.25930 1.26908 1.28767 1.29416 1.29716 1.30117 1.32585 1.35649 1.36000 1.36690 1.39359 1.41469 1.42603 1.45420 1.54159 1.58392 1.59808 1.61323 1.61934 1.70323 1.74829 1.76194 1.77843 1.80623 2.01719 2.02409 2.02689 2.02766 2.03309 2.30702 2.30848 2.31530 2.31644 2.32751 2.45996 2.49081 2.49459 2.50081 2.50762 2.67762 2.68327 2.70027 2.73383 2.73782 3.10267 3.10882 3.11250 3.11642 3.12235 3.13691 3.13993 3.17881 3.18433 3.20347 3.29680 3.30629 3.31276 3.31384 3.32177 3.65125 3.68831 3.70619 3.72591 3.74760 3.88271 3.88855 3.89484 3.90708 3.91169 4.95053 4.97082 4.97520 4.97783 4.98774 5.37695 5.38172 5.38820 5.39275 5.40490 5.65055 5.65643 5.65964 5.67039 5.67574 49.85573 49.85926 49.90848 49.91067 49.92348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700405 0.436590 0.266861 0.270833 -0.693552 0.428588 -0.700511 0.268562 0.266078 0.432303 -0.705371 0.430690 -0.701334 0.268860 0.431806 -0.00000 -0.1813 0.1750 0.9455 0.9785 -29.9925 -29.3931 -30.0065 -0.7654 -4.6536 0.9224 -0.1951 0.4043 -0.2091 -0.7654 -4.6536 0.9224 -4.4934 7.7032 0.3511 -4.8070 1.6630 23.4068 3.7843 -3.7780 -11.6118 -11.0654 -531.9154 -521.9593 -39.8436 -0.3045 -17.6946 -17.1029 34.4044 -2.7783 0.7135 -165.8415 -81.9059 -82.0412 -24.4212 -31.8562 2.7633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668446 RMSD=1.568e-09 PG=C01 [X(H10O5)] 0 1.5744298867 -0.9725566712 1.3423410421 0 0.6446777251 -1.2981595747 1.3177701056 0 1.7819199753 -0.8148383467 2.2673298022 0 -1.6429611586 -1.9063715929 1.8306583557 0 -2.226944251 -0.1081213895 -0.6723184245 0 -1.6197012249 0.6262794782 -0.9279687833 0 1.9785598618 0.9773172558 -0.4890335601 0 2.6342907884 0.6491103987 -1.1106350758 0 -2.5575674018 -0.4748747353 -1.4972250641 0 1.8730581921 0.2736743441 0.1942716874 0 -1.0222000391 -1.7442839773 1.1155021959 0 -1.4946284253 -1.1751697202 0.46251027 0 -0.4423621404 1.8015867514 -1.3641380979 0 -0.5466696532 2.7203538146 -1.1019019839 0 0.4640681665 1.534456156 -1.0800996596 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:1.5744,-.9726,1.3423;.6447,-1.2982,1.3178;1.7819,-.8148,2.2673;-1.643,-1.9064,1.8307;-2.2269,-.1081,-.6723;-1.6197,.6263,-.928;1.9786,.9773,-.489;2.6343,.6491,-1.1106;-2.5576,-.4749,-1.4972;1.8731,.2737,.1943;-1.0222,-1.7443,1.1155;-1.4946,-1.1752,.4625;-.4424,1.8016,-1.3641;-.5467,2.7204,-1.1019;.4641,1.5345,-1.0801; 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/ CONF14 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 25 203.9131208996 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) -0.0094966081 0.000000 0.985424 0.000000 0.961005 1.558391 0.000000 3.385568 2.422038 3.621041 0.000000 4.388228 3.690915 5.021153 3.136819 0.000000 4.232382 3.724812 4.884443 3.744981 0.986634 0.000000 2.705414 3.197120 3.293634 5.178035 4.347187 3.641892 0.000000 3.125732 3.694262 3.778932 5.785895 4.939345 4.257973 0.961297 0.000000 5.038276 4.342392 5.754876 3.736375 0.961400 1.554409 4.868446 5.326179 0.000000 1.720562 2.289504 2.343232 4.448905 4.207941 3.685529 0.986484 1.556666 4.801243 0.000000 2.718365 1.737360 3.170751 0.960763 2.706426 3.186276 4.357317 4.904483 3.285589 3.647375 0.000000 3.199105 2.307212 3.758056 1.558361 1.721254 2.279099 4.195435 4.780247 2.336839 3.675924 0.986650 0.000000 4.369022 4.240603 4.998067 5.039555 2.703763 1.719802 2.702978 3.295187 3.110319 3.181875 4.365550 3.647600 0.000000 4.910293 4.839687 5.410327 5.586444 3.317851 2.359406 3.128988 3.795871 3.795982 3.677144 5.007594 4.303617 0.961135 0.000000 3.658720 3.715658 4.296650 4.975076 3.178977 2.278162 1.718560 2.344064 3.652627 2.280098 4.216610 3.682147 0.986738 1.558339 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:-2.1449,-.8505,.0603;-1.9651,.1181,.0347;-2.7302,-.9977,.8082;-1.7725,2.4827,.5222;1.2508,1.9244,-.1002;1.646,1.0314,.0405;.1412,-2.2781,-.1734;.0725,-2.7902,-.9841;1.6858,2.2847,-.8782;-.7146,-1.7963,-.0808;-1.4509,1.7758,-.0434;-.4694,1.8715,-.0751;2.2137,-.584,.2018;2.6752,-.864,.997;1.4929,-1.2415,.0547; 2.0611274 2.0500909 1.0494404 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 -382.370955362281 -382.382451005666 -0.011495643386 -382.382518666377 -0.000067660710 -382.382552851127 -0.000034184750 -382.382562966915 -0.000010115788 -382.382563025936 -0.000000059021 -382.382563027997 -0.000000002061 -382.382563028914 -0.000000000917 -382.382563028967 -0.000000000053 -382.382563029 9 3.811080871668e+02 -1.312646055169e+03 3.452517806820e+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. PT375.200S Fri Apr 21 22:54:47 2023 -19.12413 -19.12293 -19.12257 -19.12235 -19.12172 -1.02391 -1.01489 -1.01401 -0.99907 -0.99809 -0.54307 -0.53816 -0.53614 -0.53240 -0.53083 -0.43272 -0.42992 -0.38853 -0.38673 -0.35939 -0.32613 -0.32187 -0.32104 -0.32032 -0.31527 0.00475 0.03541 0.03734 0.06430 0.06643 0.11428 0.12361 0.12673 0.12866 0.14259 0.14844 0.15933 0.17191 0.18603 0.20075 0.20372 0.20683 0.22538 0.23486 0.24241 0.24780 0.26907 0.27457 0.28793 0.29230 0.29552 0.30387 0.32360 0.34359 0.36322 0.46502 0.47200 0.47655 0.48957 0.49338 0.52582 0.55802 0.56120 0.57607 0.58700 0.58802 0.60657 0.61456 0.63626 0.66326 0.69572 0.69981 0.71514 0.76732 0.77917 0.79016 0.80220 0.81247 0.82042 0.83660 0.84831 0.85244 0.86787 0.86987 0.89088 0.91272 0.93184 0.94136 0.94458 0.95486 1.00176 1.01390 1.02852 1.03444 1.05334 1.07989 1.08681 1.10003 1.11639 1.12225 1.13287 1.13465 1.14637 1.14914 1.15936 1.18201 1.19186 1.19462 1.20476 1.25155 1.26543 1.28128 1.29527 1.30816 1.33190 1.36193 1.38429 1.44087 1.47881 1.48751 1.49623 1.52009 1.55860 1.56568 1.57976 1.59056 1.60453 1.65034 1.67804 1.70582 1.75667 1.80708 1.86760 1.88386 1.89337 2.16740 2.17587 2.18620 2.20793 2.21346 2.67889 2.69721 2.70281 2.72703 2.75077 2.76632 2.77270 2.83116 2.83944 2.87707 3.02787 3.11244 3.13191 3.14089 3.15250 3.16351 3.16483 3.20616 3.28530 3.29017 3.31367 3.32670 3.33078 3.33711 3.35436 3.38953 3.40902 3.41757 3.42337 3.43037 3.51481 3.51670 3.53400 3.53906 3.54943 3.75854 3.77090 3.79296 3.79838 3.82536 3.98111 3.99222 3.99668 4.01407 4.01737 4.12372 4.14693 4.18858 4.21196 4.25663 4.27604 4.28263 4.30605 4.31877 4.35041 4.63176 4.63946 4.64745 4.64956 4.65452 4.81234 4.82343 4.84416 4.84522 4.87816 5.08164 5.08893 5.10265 5.11095 5.11267 5.12197 5.14659 5.17469 5.19195 5.20124 5.25192 5.25720 5.26508 5.26867 5.27779 5.37874 5.38815 5.39066 5.41783 5.42852 5.46532 5.48146 5.48633 5.50182 5.50883 5.54526 5.57802 5.58288 5.58689 5.59166 5.59650 5.61927 5.62974 5.70377 5.70725 5.78177 5.78414 5.79924 5.85687 5.86812 6.92335 6.93104 6.97558 6.99121 7.00273 7.00353 7.00904 7.04745 7.06271 7.09059 14.36622 14.37185 14.37551 14.37948 14.38096 14.39213 14.40558 14.40971 14.41964 14.42428 14.43640 14.43809 14.44643 14.45446 14.46960 14.65427 14.65646 14.65787 14.66414 14.67004 15.06349 15.06552 15.06736 15.06916 15.07806 49.98981 49.99953 50.01278 50.01723 50.01849 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 -0.696302 0.467062 0.226422 0.225379 -0.709721 0.478725 -0.712205 0.230993 0.231049 0.481459 -0.696909 0.474032 -0.710308 0.229762 0.480563 -0.00000 -0.1704 0.1548 0.8670 0.8971 -29.7320 -29.1763 -29.9113 -0.7148 -4.3752 0.8770 -0.1254 0.4302 -0.3048 -0.7148 -4.3752 0.8770 -4.2989 7.3823 0.2947 -4.5961 1.5757 22.3434 3.6637 -3.6966 -11.0812 -10.6620 -529.8523 -520.0241 -39.4262 -0.1859 -16.7768 -16.5614 33.6697 -2.5698 0.6308 -165.5432 -81.4523 -81.6754 -23.8921 -30.7794 2.7642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.382563 RMSD=3.486e-09 Dipole=-0.0996919,0.1442601,0.3062842 Quadrupole=-0.4586326,-2.7507774,3.20941,1.3490721,-0.2287934,-0.677188 PG=C01 [X(H10O5)] 0 1.5744298867 -0.9725566712 1.3423410421 0 0.6446777251 -1.2981595747 1.3177701056 0 1.7819199753 -0.8148383467 2.2673298022 0 -1.6429611586 -1.9063715929 1.8306583557 0 -2.226944251 -0.1081213895 -0.6723184245 0 -1.6197012249 0.6262794782 -0.9279687833 0 1.9785598618 0.9773172558 -0.4890335601 0 2.6342907884 0.6491103987 -1.1106350758 0 -2.5575674018 -0.4748747353 -1.4972250641 0 1.8730581921 0.2736743441 0.1942716874 0 -1.0222000391 -1.7442839773 1.1155021959 0 -1.4946284253 -1.1751697202 0.46251027 0 -0.4423621404 1.8015867514 -1.3641380979 0 -0.5466696532 2.7203538146 -1.1019019839 0 0.4640681665 1.534456156 -1.0800996596