Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF118 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9654,1.5209,.4224;-.297,1.4466,-.2668;-.4593,1.4216,1.2636;-.203,-1.5962,-.0464;.4099,1.1262,2.7107;1.0451,.4328,2.4075;-1.4799,.3926,-2.8601;-1.6834,1.2415,-2.452;.9511,1.9109,2.8422;-1.8792,-.2511,-2.2653;.7332,-1.7924,-.253;.9445,-1.1808,-.9897;1.1981,.0334,-2.2771;.2614,.1888,-2.5188;1.4475,.8173,-1.7775;2.0989,-.7567,1.804;1.6065,-1.1581,1.044;2.1327,-1.452,2.4683;-1.899,-1.0406,.2659;-1.6438,-.0937,.3337;-2.1076,-1.3029,1.1678; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071456/Gau-4394.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071456/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF118 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 6 7 7 7 11 11 12 13 13 16 16 19 19 2 3 20 5 11 19 6 9 16 8 10 14 12 17 13 14 15 17 18 20 21 0.963 0.9866 1.7536 1.7138 0.9786 1.8118 0.9881 0.9622 1.6998 0.9636 0.9631 1.786 0.9805 1.6874 1.7878 0.9798 0.9624 0.9905 0.9622 0.9831 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 6 8 8 10 4 4 12 12 12 14 6 6 17 4 4 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 20 21 21 104.2712 99.2757 98.5626 100.8294 105.0754 104.6357 103.862 103.0337 102.1188 103.8757 104.9189 103.3885 98.612 102.4787 104.2814 104.3519 106.4023 104.7329 93.682 106.3133 104.7317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 11 5 11 7 11 1 1 11 5 11 7 11 1 3 4 6 12 14 17 20 3 4 6 12 14 17 20 5 19 16 13 13 16 19 5 19 16 13 13 16 19 4 2 2 1 1 1 7 4 2 2 1 1 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.0254 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 173.5726 176.9997 174.6335 177.8425 177.9478 178.9575 181.1975 178.5062 180.6089 181.5555 176.2945 180.0751 172.2679 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 20 20 2 2 3 3 3 3 9 9 8 8 10 10 4 4 17 17 4 4 12 12 12 12 17 17 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 19 19 19 19 16 16 16 16 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 6 9 6 9 4 21 4 21 17 18 17 18 12 15 12 15 14 15 14 15 6 18 6 18 20 21 20 21 -37.2428 71.3174 63.9138 172.474 36.8421 143.4517 -68.6365 37.9731 -25.7639 -136.0579 -134.1727 115.5332 104.3419 -0.2456 -2.8055 -107.393 -19.9157 86.3211 -128.1199 -21.8831 -23.5656 87.9135 84.7103 -163.8107 -51.7144 -157.7369 54.9885 -51.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 380.2486286640 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 48 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00109 0.00180 0.00330 0.00403 0.00454 0.00646 0.00702 0.01034 0.01181 0.01365 0.01506 0.01762 0.02093 0.02204 0.02531 0.02809 0.03203 0.03688 0.04030 0.04241 0.04707 0.05107 0.05292 0.05696 0.06129 0.06656 0.06701 0.07174 0.07343 0.07563 0.08194 0.08654 0.08836 0.10112 0.10368 0.11449 0.13820 0.15104 0.15710 0.25508 0.35757 0.47144 0.48941 0.49760 0.50322 0.50611 0.51711 0.51971 0.54662 0.54884 0.55034 0.55086 0.55645 0.56522 0.57673 1.65332 -1.65765593e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.82503 1.86416 3.29901 3.31387 1.84638 3.52441 1.86431 1.82358 3.30976 1.82382 1.85391 3.40031 1.85310 3.29055 3.48752 1.85818 1.82433 1.86776 1.82372 1.86674 1.82315 1.83347 1.78751 1.89246 1.86565 1.93182 1.83863 1.83599 1.95161 1.71856 1.80001 1.85964 1.83520 1.63664 1.83979 1.83178 1.82470 1.93786 1.83775 1.73754 2.29495 1.86075 3.12940 2.88836 3.08754 2.99856 3.12809 3.09106 2.95904 3.20451 3.01394 3.18182 3.26334 2.96595 3.19428 3.03512 -1.30085 0.70307 0.60717 2.61109 1.19234 -2.63997 -0.71209 1.73878 0.00850 -1.95391 -2.04270 2.27807 2.49516 0.65618 0.57794 -1.26104 -0.48190 1.36125 -2.39402 -0.55088 -0.80750 1.23909 1.08543 3.13201 -1.07832 3.07125 0.78745 -1.34616 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 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 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00001 -0.00021 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00019 -0.00002 -0.00005 0.00035 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00016 -0.00004 0.00005 0.00019 -0.00001 0.00000 0.00004 -0.00011 -0.00003 -0.00018 0.00009 -0.00011 -0.00046 -0.00005 0.00005 0.00004 0.00001 0.00016 -0.00002 0.00000 -0.00010 0.00009 0.00014 -0.00025 -0.00009 -0.00005 0.00023 0.00000 0.00019 -0.00001 0.00009 0.00006 0.00000 0.00017 -0.00086 -0.00077 -0.00072 -0.00062 0.00022 0.00028 0.00014 0.00020 0.00061 0.00055 0.00035 0.00029 0.00028 0.00081 0.00034 0.00086 -0.00029 -0.00042 -0.00003 -0.00017 -0.00032 -0.00027 -0.00039 -0.00033 0.00021 0.00007 0.00029 0.00016 -0.00000 -0.00000 0.00012 0.00006 0.00000 -0.00004 -0.00000 0.00000 0.00007 0.00000 -0.00001 -0.00015 -0.00000 0.00005 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00007 -0.00013 -0.00002 0.00004 -0.00001 -0.00000 0.00011 0.00002 0.00002 -0.00012 0.00011 0.00004 0.00008 0.00003 0.00009 -0.00002 0.00000 -0.00008 -0.00008 0.00001 0.00014 0.00008 -0.00009 -0.00013 0.00015 -0.00006 -0.00005 -0.00003 -0.00012 0.00002 -0.00003 -0.00007 0.00005 0.00005 -0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00015 -0.00001 -0.00014 0.00001 -0.00002 0.00000 -0.00003 0.00014 0.00004 0.00007 -0.00003 -0.00001 0.00003 0.00011 0.00016 -0.00002 -0.00000 -0.00001 0.00001 -0.00007 0.00003 0.00004 0.00015 -0.00000 -0.00000 0.00005 0.00003 0.00001 -0.00025 -0.00001 0.00000 0.00008 -0.00000 -0.00001 0.00004 -0.00002 -0.00000 0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00023 -0.00017 0.00003 0.00022 -0.00002 -0.00000 0.00016 -0.00009 -0.00001 -0.00030 0.00020 -0.00006 -0.00038 -0.00002 0.00013 0.00002 0.00001 0.00009 -0.00010 0.00001 0.00004 0.00017 0.00005 -0.00039 0.00006 -0.00011 0.00018 -0.00002 0.00008 0.00001 0.00006 -0.00001 0.00005 0.00021 -0.00091 -0.00081 -0.00072 -0.00062 0.00020 0.00013 0.00013 0.00006 0.00063 0.00053 0.00035 0.00026 0.00042 0.00084 0.00041 0.00084 -0.00030 -0.00039 0.00008 -0.00001 -0.00034 -0.00027 -0.00040 -0.00033 0.00013 0.00010 0.00034 0.00031 1.82503 1.86416 3.29905 3.31390 1.84639 3.52417 1.86430 1.82358 3.30985 1.82382 1.85391 3.40035 1.85308 3.29055 3.48787 1.85817 1.82434 1.86775 1.82371 1.86673 1.82315 1.83345 1.78774 1.89229 1.86568 1.93204 1.83860 1.83599 1.95177 1.71848 1.80001 1.85934 1.83540 1.63658 1.83941 1.83177 1.82483 1.93788 1.83776 1.73762 2.29485 1.86075 3.12944 2.88853 3.08760 2.99818 3.12814 3.09095 2.95922 3.20449 3.01402 3.18183 3.26341 2.96595 3.19433 3.03533 -1.30176 0.70226 0.60645 2.61047 1.19254 -2.63984 -0.71196 1.73885 0.00913 -1.95338 -2.04235 2.27833 2.49558 0.65702 0.57835 -1.26020 -0.48220 1.36086 -2.39394 -0.55089 -0.80784 1.23882 1.08503 3.13169 -1.07819 3.07135 0.78779 -1.34586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001531 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.279737e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 6 7 7 7 11 11 12 13 13 16 16 19 19 2 3 20 5 11 19 6 9 16 8 10 14 12 17 13 14 15 17 18 20 21 0.9658 0.9865 1.7458 1.7536 0.9771 1.865 0.9866 0.965 1.7515 0.9651 0.981 1.7994 0.9806 1.7413 1.8455 0.9833 0.9654 0.9884 0.9651 0.9878 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 6 8 8 10 4 4 12 12 12 14 6 6 17 4 4 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 20 21 21 105.05 102.4171 108.4299 106.8938 110.6851 105.3456 105.1947 111.8192 98.4665 103.1331 106.5494 105.1495 93.7726 105.4121 104.9533 104.5474 111.0309 105.2953 99.5535 131.4911 106.6129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 11 5 11 7 11 1 1 11 5 11 7 11 3 4 6 12 14 17 20 3 4 6 12 14 17 5 19 16 13 13 16 19 5 19 16 13 13 16 4 2 2 1 1 1 7 4 2 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3013 -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 = 0.0 165.4907 176.9031 171.8051 179.2261 177.1047 169.5404 183.605 172.6861 182.3049 186.9757 169.9366 183.0186 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 20 20 2 2 3 3 3 3 9 9 8 8 10 10 4 4 17 17 4 4 12 12 12 12 17 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 19 19 19 19 16 16 16 16 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 6 9 6 9 4 21 4 21 17 18 17 18 12 15 12 15 14 15 14 15 6 18 6 18 20 21 20 -74.533 40.2832 34.7883 149.6045 68.3162 -151.2593 -40.7995 99.625 0.4871 -111.9511 -117.0381 130.5238 142.962 37.5963 33.1133 -72.2523 -27.6106 77.9937 -137.1673 -31.5631 -46.2661 70.9945 62.1906 179.4511 -61.7835 175.9698 45.1174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0177384953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9654,1.5209,.4224;-.297,1.4466,-.2668;-.4593,1.4216,1.2636;-.203,-1.5962,-.0464;.4099,1.1262,2.7108;1.0451,.4328,2.4075;-1.4798,.3926,-2.8601;-1.6834,1.2415,-2.4521;.9511,1.9109,2.8422;-1.8792,-.2511,-2.2653;.7332,-1.7924,-.253;.9445,-1.1809,-.9897;1.1981,.0334,-2.2771;.2614,.1888,-2.5188;1.4475,.8173,-1.7775;2.0989,-.7567,1.8041;1.6065,-1.1581,1.044;2.1327,-1.452,2.4683;-1.899,-1.0406,.2659;-1.6438,-.0937,.3336;-2.1076,-1.3029,1.1677; 0.000000 0.962959 0.000000 0.986612 1.539187 0.000000 3.243079 3.052224 3.299819 0.000000 2.698799 3.077086 1.713826 3.922890 0.000000 3.027643 3.159336 2.133020 3.420000 0.988058 0.000000 3.509020 3.038946 4.370953 3.674633 5.928261 5.841704 0.000000 2.975977 2.596008 3.916197 4.003909 5.572238 5.631552 0.963618 0.000000 3.111276 3.382245 2.172737 4.687806 0.962186 1.543532 6.382124 5.951293 0.000000 3.346514 3.062560 4.155334 3.089136 5.647852 5.554722 0.963144 1.516879 6.226669 0.000000 3.784106 3.398912 3.748586 0.978577 4.172145 3.482441 4.058176 4.458699 4.831384 3.640010 0.000000 3.597450 2.994603 3.717663 1.542449 4.393412 3.762377 3.442651 3.861626 4.923707 3.234995 0.980479 0.000000 3.765737 2.876399 4.148551 3.097515 5.166645 4.704122 2.764089 3.129363 5.458352 3.090434 2.765226 1.787754 0.000000 3.454018 2.639153 4.042933 3.084539 5.314956 4.994221 1.786033 2.212408 5.672884 2.199964 3.046504 2.163466 0.979769 0.000000 3.340166 2.391972 3.639938 3.397844 4.616933 4.221819 3.149921 3.230745 4.773260 3.527957 3.105513 2.205881 0.962436 1.533447 0.000000 4.060258 3.857884 3.403130 3.070411 2.686978 1.699810 5.990219 6.034281 3.083993 5.713185 2.677567 3.052493 4.253419 4.791354 3.965933 0.000000 3.765378 3.482280 3.312209 2.157609 3.070485 2.169156 5.212763 5.366946 3.616860 4.891303 1.687428 2.138914 3.551960 4.039431 3.447883 0.990540 0.000000 4.756234 4.667600 4.053090 3.435094 3.110289 2.176917 6.696677 6.784351 3.583989 6.320194 3.078991 3.666523 5.059553 5.573604 4.862664 0.962231 1.546559 0.000000 2.730889 3.006059 3.021669 1.811850 4.000458 3.927545 3.464384 3.555518 4.844760 2.651560 2.786230 3.111605 4.148780 3.732702 4.338919 4.292972 3.592798 4.612433 0.000000 1.753618 2.132333 2.136300 2.116118 3.369949 3.436356 3.234758 3.089399 4.128503 2.614335 2.979917 3.103666 3.861142 3.441762 3.852631 4.075429 3.493167 4.545727 0.983051 0.000000 3.135963 3.591092 3.185722 2.277658 3.823523 3.806495 4.415062 4.444871 4.742106 3.597836 3.213767 3.739659 4.957838 4.628987 5.080159 4.289221 3.718997 4.437739 0.962102 1.540470 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0097,-1.7522,-.7383;.3653,-.9703,-1.157;-.9816,-1.5824,-.7325;.1198,.6883,1.3934;-2.6535,-1.2234,-.6173;-2.6224,-.256,-.419;3.2125,-.4613,-.2242;2.9172,-1.2145,-.7478;-2.9835,-1.2762,-1.5196;2.8184,-.6134,.6414;-.0542,1.5856,1.0439;.5436,1.6564,.2699;1.6335,1.6114,-1.1465;2.2206,.8825,-.8568;1.0777,1.2135,-1.824;-2.4784,1.4031,-.0783;-1.5875,1.4902,.3458;-3.1048,1.591,.6274;.4925,-1.0261,1.8459;.3327,-1.3672,.9379;-.2578,-1.339,2.3604; 1.4247786 0.8392080 0.7193368 -19.13880 -19.12425 -19.12143 -19.12134 -19.12118 -19.12029 -19.11121 -1.03147 -1.02487 -1.01530 -1.01455 -1.00871 -0.99749 -0.99134 -0.54125 -0.53271 -0.53213 -0.53109 -0.52829 -0.52734 -0.52136 -0.42880 -0.42119 -0.41796 -0.40248 -0.39678 -0.39446 -0.38134 -0.33332 -0.32446 -0.32239 -0.32167 -0.32037 -0.31826 -0.31426 -0.00026 0.03692 0.05019 0.06090 0.07250 0.09182 0.10979 0.11399 0.11852 0.13059 0.14256 0.14432 0.15317 0.15944 0.16649 0.16978 0.17682 0.18541 0.18882 0.19745 0.19989 0.21498 0.21653 0.22918 0.23399 0.24452 0.25257 0.25631 0.26522 0.27147 0.28311 0.28596 0.29645 0.30883 0.32855 0.33904 0.35710 0.37545 0.39419 0.42945 0.44271 0.48717 0.49862 0.51440 0.53230 0.53780 0.55134 0.55955 0.57070 0.58804 0.60700 0.61227 0.63664 0.64726 0.66351 0.68571 0.91250 0.91798 0.93764 0.94829 0.97822 0.98181 0.99647 1.00541 1.01387 1.02249 1.02799 1.03911 1.05128 1.05910 1.07508 1.08565 1.08976 1.10363 1.11119 1.11708 1.12864 1.18067 1.23636 1.24757 1.27538 1.28233 1.29133 1.29984 1.31096 1.33166 1.33735 1.35995 1.38099 1.39097 1.39668 1.42265 1.43477 1.44576 1.45732 1.47439 1.49915 1.52126 1.58862 1.60143 1.60910 1.63116 1.64045 1.65637 1.68656 1.69843 1.72338 1.74504 1.76188 1.77976 1.79545 1.82245 2.00206 2.01568 2.03452 2.04402 2.04798 2.08804 2.11572 2.29527 2.30763 2.33529 2.35409 2.39689 2.43156 2.47291 2.60387 2.61563 2.62406 2.63069 2.64313 2.67071 2.69463 2.73526 2.74843 2.75777 2.77789 2.80405 2.81930 2.85692 3.06997 3.07881 3.08022 3.08516 3.09378 3.10282 3.11808 3.12580 3.13436 3.14509 3.15400 3.16705 3.17545 3.19532 3.29767 3.31121 3.31807 3.32731 3.33481 3.35025 3.36914 3.66453 3.68510 3.70583 3.72746 3.73300 3.73959 3.76543 3.87557 3.90176 3.91643 3.91841 3.92745 3.93900 3.96232 4.98261 4.99926 5.00374 5.01363 5.03157 5.03385 5.06635 5.36201 5.38017 5.40416 5.40999 5.41286 5.44199 5.48649 5.59914 5.67092 5.67441 5.68144 5.69092 5.70153 5.76394 49.87686 49.88586 49.89201 49.91792 49.92584 49.94450 49.97215 1-A. -2.3751 -3.1897 -2.0213 4.4611 -52.0938 -63.7573 -41.1285 -7.2376 -2.6798 0.9734 0.2328 -11.4308 11.1980 -7.2376 -2.6798 0.9734 -54.4657 -13.4593 -13.2647 -3.1212 -7.5138 3.0228 -18.2787 -13.8611 6.6007 -2.4736 -1245.2517 -660.6092 -296.3979 -78.4978 21.2563 -32.4739 -5.9507 -11.7639 -12.3209 -296.5952 -197.4326 -162.0152 72.3322 -4.1162 11.8268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,1.5737,.658;-.627,1.8303,-.1585;-.3572,1.5011,1.3313;-.1252,-1.6364,-.1459;.848,1.3139,2.5913;1.3281,.4722,2.406;-1.4858,-.1067,-2.7223;-2.0203,.6824,-2.8746;1.5159,2.0077,2.53;-1.7491,-.4279,-1.8335;.8302,-1.7739,-.2969;1.0624,-1.0561,-.9233;1.167,.3796,-2.0783;.2273,.3061,-2.3582;1.1982,1.1617,-1.5132;2.0929,-1.0532,2.0114;1.6327,-1.3568,1.191;1.8942,-1.7228,2.6773;-1.8478,-.9234,-.093;-1.6453,-.0332,.2842;-2.6534,-1.2299,.3405; 0.000000 0.965765 0.000000 0.986470 1.549382 0.000000 3.442683 3.502820 3.475613 0.000000 2.738836 3.162886 1.753627 4.140467 0.000000 3.168822 3.499084 2.248107 3.615315 0.986551 0.000000 3.797247 3.325994 4.504470 3.290791 5.974871 5.878161 0.000000 3.764092 3.261333 4.596305 4.051444 6.205045 6.256300 0.965122 0.000000 3.225348 3.442631 2.280775 4.809701 0.964996 1.551897 6.408410 6.593301 0.000000 3.266332 3.027190 3.959071 2.635399 5.418242 5.315307 0.981048 1.546042 5.969279 0.000000 3.968191 3.890116 3.845400 0.977064 4.228109 3.549495 3.745168 4.561095 4.771031 3.290211 0.000000 3.739289 3.430709 3.692897 1.533514 4.244429 3.672945 3.260514 4.041376 4.638746 3.021104 0.980618 0.000000 3.733301 3.001447 3.899513 3.077083 4.772828 4.488124 2.772892 3.299280 4.899911 3.035721 2.815009 1.845514 0.000000 3.521166 2.809170 3.921952 2.965116 5.089042 4.892517 1.799367 2.336686 5.333904 2.172552 2.989781 2.147467 0.983304 0.000000 3.170044 2.369347 3.259711 3.383893 4.122272 3.981526 3.205444 3.527386 4.143019 3.363931 3.198878 2.298891 0.965396 1.545563 0.000000 4.331854 4.518951 3.604206 3.148660 2.736669 1.751451 6.009243 6.618463 3.157731 5.471270 2.728024 3.110370 4.431171 4.941777 4.257815 0.000000 4.025036 4.133388 3.485263 2.226198 3.115926 2.216776 5.157737 5.833734 3.623025 4.631089 1.741285 2.210469 3.730961 4.163792 3.720807 0.988375 0.000000 4.874219 5.198355 4.156253 3.472198 3.212998 2.283007 6.572110 7.206441 3.752529 5.941193 3.159270 3.755160 5.250201 5.679032 5.134734 0.965069 1.552895 0.000000 2.719873 3.012888 3.182617 1.865039 4.413430 4.275434 2.776935 3.216490 5.175534 1.812356 2.817238 3.029219 3.837783 3.308900 3.955166 4.469304 3.735066 4.724039 0.000000 1.745758 2.169202 2.260461 2.250720 3.654253 3.687602 3.011662 3.260548 4.381977 2.156703 3.081562 3.136202 3.696094 3.256381 3.569926 4.242360 3.649583 4.594525 0.987838 0.000000 3.233279 3.704041 3.703099 2.606394 4.878197 4.797511 3.464887 3.793997 5.714812 2.487401 3.582990 3.928645 4.799645 4.235604 4.898080 5.034956 4.371551 5.136603 0.964772 1.565748 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0641,-2.0716,-.2397;.4078,-1.7057,-.9988;-1.001,-1.7869,-.3591;.3091,1.0521,1.1587;-2.6836,-1.3044,-.4643;-2.7231,-.3479,-.2257;3.146,-.0484,-.0945;3.5073,-.8924,-.3921;-2.9959,-1.3532,-1.3761;2.5227,-.276,.6281;-.0298,1.8001,.6293;.3632,1.6432,-.2553;1.2438,1.0711,-1.7729;1.9578,.6216,-1.2679;.7024,.3556,-2.1293;-2.6911,1.3382,.2471;-1.7374,1.5286,.4233;-3.1373,1.4693,1.0928;1.0883,-.5534,1.7006;.6191,-1.1763,1.0942;1.1288,-.9854,2.5623; 1.4497873 0.8181939 0.7130802 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -9.34428680e-01 -1.25493906e+00 -7.95248024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002309627 0.000626612 -0.000840860 0.001823001 0.000394033 -0.003251020 0.000235704 0.000042958 0.001563291 -0.002580805 -0.000262432 0.000241283 -0.001996604 -0.000007430 0.000932758 0.001062325 -0.000956743 -0.000107029 0.001654978 0.000122748 -0.002151662 -0.000891409 0.003120814 0.000895204 0.001378831 0.002832198 0.001365895 -0.001758928 -0.003302638 0.002328261 0.001513827 -0.001980121 -0.000170607 0.000512134 0.000628818 -0.001574051 0.001657757 -0.001798165 -0.000592188 -0.002345592 0.000313877 -0.001331235 0.001785845 0.002699864 0.001346284 0.001234506 0.001298425 -0.000158720 -0.000545154 -0.000868500 -0.000956695 0.001077016 -0.002029691 0.002381787 -0.000272234 -0.002072795 -0.002947248 0.000064134 0.002401578 0.000086288 -0.001299705 -0.001203409 0.002940264 0.003302638 0.001636671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.358236242414 -535.358236534422 -0.000000292008 -535.358236536284 -0.000000001862 -535.358236537136 -0.000000000851 -535.358236537280 -0.000000000145 -535.358236537 5 5.335066909227e+02 -2.023523063049e+03 5.756380086673e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11177.400S Mon Apr 24 17:33:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.720306 0.295085 0.446552 0.418805 -0.773776 0.445654 -0.617872 0.308869 0.321620 0.327221 -0.835477 0.414088 -0.715868 0.413850 0.304216 -0.771591 0.447506 0.318540 -0.753174 0.405049 0.321009 -0.00000 -19.12861 -19.12559 -19.12367 -19.12303 -19.12290 -19.12160 -19.11486 -1.02683 -1.01864 -1.01542 -1.00983 -1.00674 -0.99861 -0.99373 -0.54548 -0.53420 -0.53327 -0.53018 -0.52807 -0.52596 -0.51956 -0.43134 -0.42435 -0.41194 -0.40062 -0.39293 -0.38865 -0.37698 -0.32846 -0.32584 -0.32377 -0.32288 -0.32187 -0.32004 -0.31589 0.00169 0.03934 0.05070 0.06103 0.07518 0.08940 0.10827 0.11355 0.12238 0.13149 0.13833 0.14083 0.15134 0.16173 0.16769 0.17037 0.17951 0.18762 0.19001 0.19660 0.21015 0.21762 0.22041 0.22971 0.23776 0.24471 0.24660 0.25596 0.26349 0.26609 0.27715 0.27951 0.28471 0.29535 0.29831 0.31937 0.35204 0.36617 0.38972 0.44838 0.45825 0.47390 0.49440 0.50998 0.52646 0.52859 0.54929 0.55681 0.57538 0.58336 0.59981 0.60256 0.61766 0.62698 0.64496 0.67227 0.91179 0.93208 0.95611 0.96509 0.97271 0.98351 0.99005 0.99353 1.01518 1.02039 1.02551 1.04596 1.04815 1.05719 1.08155 1.09208 1.09866 1.10014 1.10752 1.11715 1.11839 1.22842 1.23939 1.24810 1.26007 1.26913 1.27534 1.30405 1.30969 1.31393 1.33619 1.34694 1.36226 1.37101 1.38395 1.41544 1.42142 1.44534 1.45471 1.46809 1.50213 1.52561 1.58315 1.59439 1.60055 1.61776 1.63841 1.65121 1.69193 1.71267 1.73368 1.74339 1.75087 1.77423 1.78624 1.84453 2.01896 2.02349 2.03633 2.04253 2.05023 2.07384 2.21417 2.28385 2.29573 2.30478 2.33671 2.35948 2.39933 2.43892 2.53463 2.56353 2.58518 2.59496 2.61203 2.63964 2.67798 2.71263 2.71396 2.74200 2.75411 2.77984 2.79900 2.83661 3.06278 3.07592 3.08482 3.09564 3.10049 3.10755 3.11490 3.12495 3.13725 3.14010 3.15492 3.16192 3.18153 3.20605 3.28961 3.29515 3.30644 3.32237 3.33475 3.34185 3.38731 3.66371 3.66921 3.70437 3.71134 3.72920 3.73945 3.76303 3.89032 3.89681 3.90435 3.90924 3.91693 3.93370 3.95184 4.97781 4.99474 4.99748 5.01305 5.02010 5.03247 5.05327 5.34562 5.38300 5.39436 5.40500 5.41547 5.43298 5.47776 5.64985 5.65479 5.65986 5.66614 5.67978 5.68358 5.72210 49.87518 49.87664 49.88237 49.90675 49.91828 49.93242 49.95797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.708845 0.302138 0.437204 0.375205 -0.759021 0.430423 -0.724680 0.317312 0.319761 0.403814 -0.756848 0.370675 -0.698962 0.402224 0.307095 -0.765437 0.440610 0.320430 -0.763635 0.399323 0.351214 0.00000 -1.49365207e-02 -2.08590770e+00 4.22565026e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0380 -5.3018 0.1074 5.3031 -49.9497 -63.6045 -36.1354 -12.1530 1.6776 5.7003 -0.0532 -13.7080 13.7612 -12.1530 1.6776 5.7003 -12.8241 -4.7859 19.7720 11.0090 -26.0633 0.7585 -14.3378 -26.2733 4.2378 -10.6185 -1183.1805 -673.1678 -268.3952 -116.6723 -29.1110 -23.4287 1.3626 47.0066 10.5103 -292.4154 -197.3875 -141.6540 66.9449 5.0148 -26.7040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3582365 9.276E-9 9.684E-6 2.8066876,3.7583004,-6.564988,6.2952467,5.455173,-10.1729471 C01 [X(H14O7)] -1.3319751 1.4424129 0.7059087 -0.000011099 0.000001566 -0.000011516 -0.000004515 -0.000000885 -0.000002883 -0.000012649 -0.000007888 -0.000001160 0.000008773 0.000001451 0.000007318 -0.000021126 0.000006015 0.000003548 -0.000008971 0.000007520 0.000008605 0.000027725 -0.000002455 0.000002755 0.000005353 -0.000012783 -0.000009832 -0.000019566 0.000004027 0.000007386 0.000014552 -0.000003164 -0.000014713 0.000009899 0.000008542 -0.000002301 0.000010023 -0.000000289 0.000001084 0.000013468 0.000011259 0.000011514 -0.000008526 -0.000007680 -0.000002171 0.000002200 0.000002593 0.000006223 -0.000010373 0.000009189 0.000006227 0.000000003 0.000003894 0.000013400 -0.000004962 0.000010647 0.000006735 -0.000004156 0.000002799 -0.000007365 0.000003909 -0.000021012 -0.000009915 0.000010038 -0.000013345 -0.000012940 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,1.5737,.658;-.627,1.8303,-.1585;-.3572,1.5011,1.3313;-.1252,-1.6364,-.1459;.848,1.3139,2.5913;1.3281,.4722,2.406;-1.4858,-.1067,-2.7223;-2.0203,.6824,-2.8746;1.5159,2.0077,2.53;-1.7491,-.4279,-1.8335;.8302,-1.7739,-.2969;1.0624,-1.0561,-.9233;1.167,.3796,-2.0783;.2273,.3061,-2.3582;1.1982,1.1617,-1.5132;2.0929,-1.0532,2.0113;1.6327,-1.3568,1.191;1.8942,-1.7228,2.6773;-1.8478,-.9234,-.093;-1.6453,-.0332,.2842;-2.6534,-1.2299,.3405; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF118 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,1.5737,.658;-.627,1.8303,-.1585;-.3572,1.5011,1.3313;-.1252,-1.6364,-.1459;.848,1.3139,2.5913;1.3281,.4722,2.406;-1.4858,-.1067,-2.7223;-2.0203,.6824,-2.8746;1.5159,2.0077,2.53;-1.7491,-.4279,-1.8335;.8302,-1.7739,-.2969;1.0624,-1.0561,-.9233;1.167,.3796,-2.0783;.2273,.3061,-2.3582;1.1982,1.1617,-1.5132;2.0929,-1.0532,2.0114;1.6327,-1.3568,1.191;1.8942,-1.7228,2.6773;-1.8478,-.9234,-.093;-1.6453,-.0332,.2842;-2.6534,-1.2299,.3405; Optimization 7H2O-solo/ CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF118/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 6 7 7 7 11 11 12 13 13 16 16 19 19 2 3 20 5 11 19 6 9 16 8 10 14 12 17 13 14 15 17 18 20 21 0.9658 0.9865 1.7458 1.7536 0.9771 1.865 0.9866 0.965 1.7515 0.9651 0.981 1.7994 0.9806 1.7413 1.8455 0.9833 0.9654 0.9884 0.9651 0.9878 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 6 8 8 10 4 4 12 12 12 14 6 6 17 4 4 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 20 21 21 105.05 102.4171 108.4299 106.8938 110.6851 105.3456 105.1947 111.8192 98.4665 103.1331 106.5494 105.1495 93.7726 105.4121 104.9533 104.5474 111.0309 105.2953 99.5535 131.4911 106.6129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 11 5 11 7 11 1 1 11 5 11 7 11 1 3 4 6 12 14 17 20 3 4 6 12 14 17 20 5 19 16 13 13 16 19 5 19 16 13 13 16 19 4 2 2 1 1 1 7 4 2 2 1 1 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.3013 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 165.4907 176.9031 171.8051 179.2261 177.1047 169.5404 183.605 172.6861 182.3049 186.9757 169.9366 183.0186 173.8997 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 20 20 2 2 3 3 3 3 9 9 8 8 10 10 4 4 17 17 4 4 12 12 12 12 17 17 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 19 19 19 19 16 16 16 16 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 6 9 6 9 4 21 4 21 17 18 17 18 12 15 12 15 14 15 14 15 6 18 6 18 20 21 20 21 -74.533 40.2832 34.7883 149.6045 68.3162 -151.2593 -40.7995 99.625 0.4871 -111.9511 -117.0381 130.5238 142.962 37.5963 33.1133 -72.2523 -27.6106 77.9937 -137.1673 -31.5631 -46.2661 70.9945 62.1906 179.4511 -61.7835 175.9698 45.1174 -77.1294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00028 0.00079 0.00124 0.00208 0.00215 0.00323 0.00370 0.00474 0.00537 0.00609 0.00730 0.00843 0.00890 0.00909 0.00954 0.01036 0.01064 0.01155 0.01246 0.01393 0.01488 0.01628 0.01653 0.01797 0.01831 0.01915 0.01963 0.02009 0.02034 0.02115 0.02403 0.03531 0.04193 0.05601 0.05881 0.06384 0.06540 0.06767 0.07281 0.10006 0.17093 0.27142 0.42089 0.42915 0.44231 0.44675 0.45539 0.45934 0.47113 0.48032 0.52567 0.52683 0.52699 0.52726 0.52880 0.53417 1.28713 Angle between quadratic step and forces= 75.40 degrees. 1 2 0.00097477 0.00000068 0.00000059 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.82503 1.86416 3.29901 3.31387 1.84638 3.52441 1.86431 1.82358 3.30976 1.82382 1.85391 3.40031 1.85310 3.29055 3.48752 1.85818 1.82433 1.86776 1.82372 1.86674 1.82315 1.83347 1.78751 1.89246 1.86565 1.93182 1.83863 1.83599 1.95161 1.71856 1.80001 1.85964 1.83520 1.63664 1.83979 1.83178 1.82470 1.93786 1.83775 1.73754 2.29495 1.86075 3.12940 2.88836 3.08754 2.99856 3.12809 3.09106 2.95904 3.20451 3.01394 3.18182 3.26334 2.96595 3.19428 3.03512 -1.30085 0.70307 0.60717 2.61109 1.19234 -2.63997 -0.71209 1.73878 0.00850 -1.95391 -2.04270 2.27807 2.49516 0.65618 0.57794 -1.26104 -0.48190 1.36125 -2.39402 -0.55088 -0.80750 1.23909 1.08543 3.13201 -1.07832 3.07125 0.78745 -1.34616 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 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 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00012 0.00003 0.00003 -0.00050 0.00001 -0.00000 -0.00013 -0.00000 -0.00003 -0.00095 -0.00002 0.00004 0.00039 0.00006 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00046 -0.00034 -0.00013 0.00016 -0.00003 -0.00000 0.00141 0.00015 -0.00002 -0.00093 0.00025 -0.00026 -0.00059 0.00004 0.00058 0.00010 0.00003 0.00016 -0.00117 0.00004 0.00008 0.00036 -0.00002 -0.00069 0.00042 -0.00016 0.00007 -0.00000 0.00001 0.00003 0.00002 -0.00005 0.00004 0.00044 -0.00151 -0.00154 -0.00111 -0.00114 0.00020 -0.00107 0.00004 -0.00122 0.00111 0.00074 0.00100 0.00063 0.00141 0.00210 0.00086 0.00155 -0.00064 -0.00075 0.00049 0.00037 -0.00060 -0.00023 -0.00088 -0.00051 0.00024 0.00084 0.00045 0.00105 -0.00001 0.00000 0.00012 0.00003 0.00003 -0.00050 0.00001 -0.00000 -0.00013 -0.00000 -0.00003 -0.00095 -0.00002 0.00004 0.00039 0.00006 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00046 -0.00034 -0.00013 0.00016 -0.00003 -0.00000 0.00141 0.00015 -0.00002 -0.00093 0.00025 -0.00026 -0.00059 0.00004 0.00058 0.00010 0.00003 0.00016 -0.00117 0.00004 0.00008 0.00036 -0.00002 -0.00069 0.00042 -0.00016 0.00007 0.00000 0.00001 0.00003 0.00002 -0.00005 0.00004 0.00044 -0.00151 -0.00154 -0.00111 -0.00114 0.00020 -0.00107 0.00004 -0.00122 0.00111 0.00074 0.00100 0.00063 0.00141 0.00210 0.00086 0.00155 -0.00064 -0.00075 0.00049 0.00037 -0.00060 -0.00023 -0.00088 -0.00051 0.00024 0.00084 0.00045 0.00105 1.82503 1.86416 3.29913 3.31391 1.84642 3.52392 1.86432 1.82358 3.30963 1.82382 1.85388 3.39936 1.85308 3.29060 3.48791 1.85823 1.82432 1.86775 1.82371 1.86671 1.82314 1.83347 1.78798 1.89212 1.86552 1.93198 1.83859 1.83599 1.95302 1.71871 1.79999 1.85871 1.83546 1.63638 1.83920 1.83182 1.82527 1.93796 1.83778 1.73770 2.29378 1.86079 3.12948 2.88872 3.08752 2.99788 3.12851 3.09090 2.95910 3.20451 3.01395 3.18185 3.26336 2.96590 3.19432 3.03556 -1.30236 0.70153 0.60606 2.60995 1.19254 -2.64104 -0.71204 1.73756 0.00961 -1.95317 -2.04170 2.27870 2.49657 0.65828 0.57880 -1.25949 -0.48253 1.36049 -2.39353 -0.55051 -0.80810 1.23886 1.08455 3.13150 -1.07809 3.07209 0.78789 -1.34511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.003407 0.000975 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.663467e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 379.0288200314 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0173293917 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965765 0.000000 0.986470 1.549382 0.000000 3.442683 3.502820 3.475613 0.000000 2.738836 3.162886 1.753627 4.140467 0.000000 3.168822 3.499084 2.248107 3.615315 0.986551 0.000000 3.797247 3.325994 4.504470 3.290791 5.974871 5.878161 0.000000 3.764092 3.261333 4.596305 4.051444 6.205045 6.256300 0.965122 0.000000 3.225348 3.442631 2.280775 4.809701 0.964996 1.551897 6.408410 6.593301 0.000000 3.266332 3.027190 3.959071 2.635399 5.418242 5.315307 0.981048 1.546042 5.969279 0.000000 3.968191 3.890116 3.845400 0.977064 4.228109 3.549495 3.745168 4.561095 4.771031 3.290211 0.000000 3.739289 3.430709 3.692897 1.533514 4.244429 3.672945 3.260514 4.041376 4.638746 3.021104 0.980618 0.000000 3.733301 3.001447 3.899513 3.077083 4.772828 4.488124 2.772892 3.299280 4.899911 3.035721 2.815009 1.845514 0.000000 3.521166 2.809170 3.921952 2.965116 5.089042 4.892517 1.799367 2.336686 5.333904 2.172552 2.989781 2.147467 0.983304 0.000000 3.170044 2.369347 3.259711 3.383893 4.122272 3.981526 3.205444 3.527386 4.143019 3.363931 3.198878 2.298891 0.965396 1.545563 0.000000 4.331854 4.518951 3.604206 3.148660 2.736669 1.751451 6.009243 6.618463 3.157731 5.471270 2.728024 3.110370 4.431171 4.941777 4.257815 0.000000 4.025036 4.133388 3.485263 2.226198 3.115926 2.216776 5.157737 5.833734 3.623025 4.631089 1.741285 2.210469 3.730961 4.163792 3.720807 0.988375 0.000000 4.874219 5.198355 4.156253 3.472198 3.212998 2.283007 6.572110 7.206441 3.752529 5.941193 3.159270 3.755160 5.250201 5.679032 5.134734 0.965069 1.552895 0.000000 2.719873 3.012888 3.182617 1.865039 4.413430 4.275434 2.776935 3.216490 5.175534 1.812356 2.817238 3.029219 3.837783 3.308900 3.955166 4.469304 3.735066 4.724039 0.000000 1.745758 2.169202 2.260461 2.250720 3.654253 3.687602 3.011662 3.260548 4.381977 2.156703 3.081562 3.136202 3.696094 3.256381 3.569926 4.242360 3.649583 4.594525 0.987838 0.000000 3.233279 3.704041 3.703099 2.606394 4.878197 4.797511 3.464887 3.793997 5.714812 2.487401 3.582990 3.928645 4.799645 4.235604 4.898080 5.034956 4.371551 5.136603 0.964772 1.565748 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0641,-2.0716,-.2397;.4078,-1.7057,-.9988;-1.001,-1.7869,-.3591;.3091,1.0521,1.1587;-2.6836,-1.3044,-.4643;-2.7231,-.3479,-.2257;3.146,-.0484,-.0945;3.5073,-.8924,-.3921;-2.9959,-1.3532,-1.3761;2.5227,-.276,.6281;-.0298,1.8001,.6293;.3632,1.6432,-.2553;1.2438,1.0711,-1.7729;1.9578,.6216,-1.2679;.7024,.3556,-2.1293;-2.6911,1.3382,.2471;-1.7374,1.5286,.4233;-3.1373,1.4693,1.0928;1.0883,-.5534,1.7006;.6191,-1.1763,1.0942;1.1288,-.9854,2.5623; 1.4497873 0.8181939 0.7130802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.358236537270 -535.358236537 1 5.335066993780e+02 -2.023523066483e+03 5.756380036460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D+01 1.21D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.50D+00 2.12D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.45D-02 1.72D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.80D-05 5.99D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.77D-08 1.82D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.28D-11 7.91D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.98D-14 3.07D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.52D-09 XBig12= 5.69D-17 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.639 -1.250 72.945 0.449 1.341 75.082 72.004 -1.002 67.699 0.211 0.928 71.111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1816.300S Mon Apr 24 17:37:22 2023 -19.12861 -19.12559 -19.12367 -19.12303 -19.12290 -19.12160 -19.11486 -1.02683 -1.01864 -1.01542 -1.00983 -1.00674 -0.99861 -0.99373 -0.54548 -0.53420 -0.53327 -0.53018 -0.52807 -0.52596 -0.51956 -0.43134 -0.42435 -0.41194 -0.40062 -0.39293 -0.38865 -0.37698 -0.32846 -0.32584 -0.32377 -0.32288 -0.32187 -0.32004 -0.31589 0.00169 0.03934 0.05070 0.06103 0.07518 0.08940 0.10827 0.11355 0.12238 0.13149 0.13833 0.14083 0.15134 0.16173 0.16769 0.17037 0.17951 0.18762 0.19001 0.19660 0.21015 0.21762 0.22041 0.22971 0.23776 0.24471 0.24660 0.25596 0.26349 0.26609 0.27715 0.27951 0.28471 0.29535 0.29831 0.31937 0.35204 0.36617 0.38972 0.44838 0.45825 0.47390 0.49440 0.50998 0.52646 0.52859 0.54929 0.55681 0.57538 0.58336 0.59981 0.60256 0.61766 0.62698 0.64496 0.67227 0.91179 0.93208 0.95611 0.96509 0.97271 0.98351 0.99005 0.99353 1.01518 1.02039 1.02551 1.04596 1.04815 1.05719 1.08155 1.09208 1.09866 1.10014 1.10752 1.11715 1.11839 1.22842 1.23939 1.24810 1.26007 1.26913 1.27534 1.30405 1.30969 1.31393 1.33619 1.34694 1.36226 1.37101 1.38395 1.41544 1.42142 1.44534 1.45471 1.46809 1.50213 1.52561 1.58315 1.59439 1.60055 1.61776 1.63841 1.65121 1.69193 1.71267 1.73368 1.74339 1.75087 1.77423 1.78624 1.84453 2.01896 2.02349 2.03633 2.04253 2.05023 2.07384 2.21417 2.28385 2.29573 2.30478 2.33671 2.35948 2.39933 2.43892 2.53463 2.56353 2.58518 2.59496 2.61203 2.63964 2.67798 2.71263 2.71396 2.74200 2.75411 2.77984 2.79900 2.83661 3.06278 3.07592 3.08482 3.09564 3.10049 3.10755 3.11490 3.12495 3.13725 3.14010 3.15492 3.16192 3.18153 3.20606 3.28961 3.29515 3.30644 3.32237 3.33475 3.34185 3.38730 3.66371 3.66921 3.70437 3.71134 3.72920 3.73945 3.76303 3.89032 3.89681 3.90435 3.90924 3.91693 3.93370 3.95184 4.97781 4.99474 4.99748 5.01305 5.02010 5.03247 5.05327 5.34562 5.38300 5.39436 5.40500 5.41547 5.43298 5.47776 5.64985 5.65480 5.65986 5.66614 5.67978 5.68358 5.72210 49.87518 49.87664 49.88237 49.90675 49.91828 49.93241 49.95797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.708847 0.302138 0.437204 0.375205 -0.759021 0.430423 -0.724680 0.317312 0.319761 0.403814 -0.756848 0.370675 -0.698961 0.402224 0.307095 -0.765437 0.440610 0.320430 -0.763634 0.399323 0.351214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.030496 -0.008837 -0.003554 -0.010968 0.010357 -0.004397 -0.013098 0.00000 -1.49363500e-02 -2.08590601e+00 4.22559370e-02 7.86388232e+01 -1.25018017e+00 7.29449627e+01 4.48667927e-01 1.34079992e+00 7.50824109e+01 -13.7446 0.0005 0.0009 0.0015 5.5843 14.3471 30.0092 42.9318 47.3564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7993 41.9102 46.9788 57.5906 62.2792 76.0944 117.0441 163.4077 179.9068 190.9121 207.3409 216.5078 226.3465 234.9395 243.7911 249.4139 254.1611 271.6864 273.3157 283.7735 363.2087 385.6502 420.3049 445.3124 477.1874 508.6384 545.7564 557.1301 603.7057 649.5728 697.4176 735.8149 777.9083 800.9308 839.7553 890.0498 1597.6874 1601.7966 1619.9871 1622.8393 1628.4537 1641.8063 1664.6326 3288.6682 3314.4330 3354.9372 3396.7823 3409.5362 3483.5146 3502.7204 3576.0768 3824.6700 3829.0841 3829.6721 3830.6502 3836.7681 3839.9834 4.8482 5.2430 5.3169 6.0607 6.9344 5.5789 5.0636 2.4811 6.3613 4.7551 4.3286 4.6382 5.1978 1.5741 1.2229 1.1697 1.5905 2.1398 5.8316 1.1511 1.0962 1.0706 1.0842 1.0633 1.0509 1.0424 1.0430 1.0458 1.0475 1.0596 1.0499 1.0582 1.0382 1.0427 1.0343 1.0341 1.0773 1.0756 1.0724 1.0719 1.0694 1.0663 1.0711 1.0662 1.0663 1.0657 1.0655 1.0652 1.0612 1.0632 1.0697 1.0665 1.0663 1.0674 1.0668 1.0670 1.0659 0.0022 0.0054 0.0069 0.0118 0.0158 0.0190 0.0409 0.0390 0.1213 0.1021 0.1096 0.1281 0.1569 0.0512 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,1.5737,.658;-.627,1.8303,-.1585;-.3572,1.5011,1.3313;-.1252,-1.6364,-.1459;.848,1.3139,2.5913;1.3281,.4722,2.406;-1.4858,-.1067,-2.7223;-2.0203,.6824,-2.8746;1.5159,2.0077,2.53;-1.7491,-.4279,-1.8335;.8302,-1.7739,-.2969;1.0624,-1.0561,-.9233;1.167,.3796,-2.0783;.2273,.3061,-2.3582;1.1982,1.1617,-1.5132;2.0929,-1.0532,2.0113;1.6327,-1.3568,1.191;1.8942,-1.7228,2.6773;-1.8478,-.9234,-.093;-1.6453,-.0332,.2842;-2.6534,-1.2299,.3405; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,1.5737,.658;-.627,1.8303,-.1585;-.3572,1.5011,1.3313;-.1252,-1.6364,-.1459;.848,1.3139,2.5913;1.3281,.4722,2.406;-1.4858,-.1067,-2.7223;-2.0203,.6824,-2.8746;1.5159,2.0077,2.53;-1.7491,-.4279,-1.8335;.8302,-1.7739,-.2969;1.0624,-1.0561,-.9233;1.167,.3796,-2.0783;.2273,.3061,-2.3582;1.1982,1.1617,-1.5132;2.0929,-1.0532,2.0114;1.6327,-1.3568,1.191;1.8942,-1.7228,2.6773;-1.8478,-.9234,-.093;-1.6453,-.0332,.2842;-2.6534,-1.2299,.3405; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 379.0288200314 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0173293917 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965765 0.000000 0.986470 1.549382 0.000000 3.442683 3.502820 3.475613 0.000000 2.738836 3.162886 1.753627 4.140467 0.000000 3.168822 3.499084 2.248107 3.615315 0.986551 0.000000 3.797247 3.325994 4.504470 3.290791 5.974871 5.878161 0.000000 3.764092 3.261333 4.596305 4.051444 6.205045 6.256300 0.965122 0.000000 3.225348 3.442631 2.280775 4.809701 0.964996 1.551897 6.408410 6.593301 0.000000 3.266332 3.027190 3.959071 2.635399 5.418242 5.315307 0.981048 1.546042 5.969279 0.000000 3.968191 3.890116 3.845400 0.977064 4.228109 3.549495 3.745168 4.561095 4.771031 3.290211 0.000000 3.739289 3.430709 3.692897 1.533514 4.244429 3.672945 3.260514 4.041376 4.638746 3.021104 0.980618 0.000000 3.733301 3.001447 3.899513 3.077083 4.772828 4.488124 2.772892 3.299280 4.899911 3.035721 2.815009 1.845514 0.000000 3.521166 2.809170 3.921952 2.965116 5.089042 4.892517 1.799367 2.336686 5.333904 2.172552 2.989781 2.147467 0.983304 0.000000 3.170044 2.369347 3.259711 3.383893 4.122272 3.981526 3.205444 3.527386 4.143019 3.363931 3.198878 2.298891 0.965396 1.545563 0.000000 4.331854 4.518951 3.604206 3.148660 2.736669 1.751451 6.009243 6.618463 3.157731 5.471270 2.728024 3.110370 4.431171 4.941777 4.257815 0.000000 4.025036 4.133388 3.485263 2.226198 3.115926 2.216776 5.157737 5.833734 3.623025 4.631089 1.741285 2.210469 3.730961 4.163792 3.720807 0.988375 0.000000 4.874219 5.198355 4.156253 3.472198 3.212998 2.283007 6.572110 7.206441 3.752529 5.941193 3.159270 3.755160 5.250201 5.679032 5.134734 0.965069 1.552895 0.000000 2.719873 3.012888 3.182617 1.865039 4.413430 4.275434 2.776935 3.216490 5.175534 1.812356 2.817238 3.029219 3.837783 3.308900 3.955166 4.469304 3.735066 4.724039 0.000000 1.745758 2.169202 2.260461 2.250720 3.654253 3.687602 3.011662 3.260548 4.381977 2.156703 3.081562 3.136202 3.696094 3.256381 3.569926 4.242360 3.649583 4.594525 0.987838 0.000000 3.233279 3.704041 3.703099 2.606394 4.878197 4.797511 3.464887 3.793997 5.714812 2.487401 3.582990 3.928645 4.799645 4.235604 4.898080 5.034956 4.371551 5.136603 0.964772 1.565748 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0641,-2.0716,-.2397;.4078,-1.7057,-.9988;-1.001,-1.7869,-.3591;.3091,1.0521,1.1587;-2.6836,-1.3044,-.4643;-2.7231,-.3479,-.2257;3.146,-.0484,-.0945;3.5073,-.8924,-.3921;-2.9959,-1.3532,-1.3761;2.5227,-.276,.6281;-.0298,1.8001,.6293;.3632,1.6432,-.2553;1.2438,1.0711,-1.7729;1.9578,.6216,-1.2679;.7024,.3556,-2.1293;-2.6911,1.3382,.2471;-1.7374,1.5286,.4233;-3.1373,1.4693,1.0928;1.0883,-.5534,1.7006;.6191,-1.1763,1.0942;1.1288,-.9854,2.5623; 1.4497873 0.8181939 0.7130802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.358236537274 -535.358236537270 0.000000000004 -535.358236537 2 5.335066938238e+02 -2.023523057304e+03 5.756380000215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT62.600S Mon Apr 24 17:37:31 2023 -19.12861 -19.12559 -19.12367 -19.12303 -19.12290 -19.12160 -19.11486 -1.02683 -1.01864 -1.01542 -1.00983 -1.00674 -0.99861 -0.99373 -0.54548 -0.53420 -0.53327 -0.53018 -0.52807 -0.52596 -0.51956 -0.43134 -0.42435 -0.41194 -0.40062 -0.39293 -0.38865 -0.37698 -0.32846 -0.32584 -0.32377 -0.32288 -0.32187 -0.32004 -0.31589 0.00169 0.03934 0.05070 0.06103 0.07518 0.08940 0.10827 0.11355 0.12238 0.13149 0.13833 0.14083 0.15134 0.16173 0.16769 0.17037 0.17951 0.18762 0.19001 0.19660 0.21015 0.21762 0.22041 0.22971 0.23776 0.24471 0.24660 0.25596 0.26349 0.26609 0.27715 0.27951 0.28471 0.29535 0.29831 0.31937 0.35204 0.36617 0.38972 0.44838 0.45825 0.47390 0.49440 0.50998 0.52646 0.52859 0.54929 0.55681 0.57538 0.58336 0.59981 0.60256 0.61766 0.62698 0.64496 0.67227 0.91179 0.93208 0.95611 0.96509 0.97271 0.98351 0.99005 0.99353 1.01518 1.02039 1.02551 1.04596 1.04815 1.05719 1.08155 1.09208 1.09866 1.10014 1.10752 1.11715 1.11839 1.22842 1.23939 1.24810 1.26007 1.26913 1.27534 1.30405 1.30969 1.31393 1.33619 1.34694 1.36226 1.37101 1.38395 1.41544 1.42142 1.44534 1.45471 1.46809 1.50213 1.52561 1.58315 1.59439 1.60055 1.61776 1.63841 1.65121 1.69193 1.71267 1.73368 1.74339 1.75087 1.77423 1.78624 1.84453 2.01896 2.02349 2.03633 2.04253 2.05023 2.07384 2.21417 2.28385 2.29573 2.30478 2.33671 2.35948 2.39933 2.43892 2.53463 2.56353 2.58518 2.59496 2.61203 2.63964 2.67798 2.71263 2.71396 2.74200 2.75411 2.77984 2.79900 2.83661 3.06278 3.07592 3.08482 3.09564 3.10049 3.10755 3.11490 3.12495 3.13725 3.14010 3.15492 3.16192 3.18153 3.20605 3.28961 3.29515 3.30644 3.32237 3.33475 3.34185 3.38730 3.66371 3.66921 3.70437 3.71134 3.72920 3.73945 3.76303 3.89032 3.89681 3.90435 3.90924 3.91693 3.93370 3.95184 4.97781 4.99474 4.99748 5.01305 5.02010 5.03247 5.05327 5.34562 5.38300 5.39436 5.40500 5.41547 5.43298 5.47776 5.64985 5.65480 5.65986 5.66614 5.67978 5.68358 5.72210 49.87518 49.87664 49.88237 49.90675 49.91828 49.93241 49.95797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.708846 0.302138 0.437204 0.375205 -0.759021 0.430423 -0.724680 0.317312 0.319761 0.403814 -0.756848 0.370675 -0.698961 0.402224 0.307095 -0.765437 0.440610 0.320430 -0.763635 0.399323 0.351214 0.00000 -0.0380 -5.3018 0.1074 5.3031 -49.9497 -63.6045 -36.1353 -12.1530 1.6776 5.7003 -0.0532 -13.7080 13.7612 -12.1530 1.6776 5.7003 -12.8241 -4.7859 19.7720 11.0090 -26.0634 0.7585 -14.3378 -26.2733 4.2378 -10.6185 -1183.1805 -673.1677 -268.3953 -116.6723 -29.1111 -23.4287 1.3626 47.0066 10.5103 -292.4154 -197.3875 -141.6540 66.9449 5.0148 -26.7041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3582365 RMSD=7.558e-09 Dipole=-1.3319746,1.4424126,0.7059083 Quadrupole=2.8066853,3.758301,-6.5649863,6.2952494,5.4551734,-10.1729473 PG=C01 [X(H14O7)] 0 -1.074483748 1.5737046024 0.6579780756 0 -0.6270131127 1.8302596813 -0.1585090253 0 -0.3571743812 1.5011300727 1.331270795 0 -0.1252429473 -1.63641204 -0.1458631049 0 0.8479886158 1.3138632034 2.5913184062 0 1.3281329991 0.4721988702 2.4059916824 0 -1.4858328935 -0.1066672745 -2.7222917417 0 -2.0203391825 0.6823577236 -2.8746198252 0 1.5158641542 2.0076969184 2.5300406224 0 -1.7490572747 -0.427911787 -1.833488767 0 0.8302227137 -1.7739472337 -0.296937242 0 1.0623649632 -1.0560580112 -0.9233209794 0 1.1670448344 0.3795692944 -2.0782837833 0 0.2272841276 0.3060919889 -2.3581732665 0 1.1982465001 1.1616990508 -1.5132265579 0 2.0929484944 -1.0532173547 2.0113498363 0 1.6327445604 -1.3567731043 1.1910137715 0 1.894232752 -1.7228016047 2.6773284027 0 -1.8478115979 -0.9234378564 -0.0929900463 0 -1.6452779027 -0.0332157507 0.2842492546 0 -2.6533908109 -1.2299246729 0.3404756105 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,1.5737,.658;-.627,1.8303,-.1585;-.3572,1.5011,1.3313;-.1252,-1.6364,-.1459;.848,1.3139,2.5913;1.3281,.4722,2.406;-1.4858,-.1067,-2.7223;-2.0203,.6824,-2.8746;1.5159,2.0077,2.53;-1.7491,-.4279,-1.8335;.8302,-1.7739,-.2969;1.0624,-1.0561,-.9233;1.167,.3796,-2.0783;.2273,.3061,-2.3582;1.1982,1.1617,-1.5132;2.0929,-1.0532,2.0114;1.6327,-1.3568,1.191;1.8942,-1.7228,2.6773;-1.8478,-.9234,-.093;-1.6453,-.0332,.2842;-2.6534,-1.2299,.3405; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 379.0288200314 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0173293917 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965765 0.000000 0.986470 1.549382 0.000000 3.442683 3.502820 3.475613 0.000000 2.738836 3.162886 1.753627 4.140467 0.000000 3.168822 3.499084 2.248107 3.615315 0.986551 0.000000 3.797247 3.325994 4.504470 3.290791 5.974871 5.878161 0.000000 3.764092 3.261333 4.596305 4.051444 6.205045 6.256300 0.965122 0.000000 3.225348 3.442631 2.280775 4.809701 0.964996 1.551897 6.408410 6.593301 0.000000 3.266332 3.027190 3.959071 2.635399 5.418242 5.315307 0.981048 1.546042 5.969279 0.000000 3.968191 3.890116 3.845400 0.977064 4.228109 3.549495 3.745168 4.561095 4.771031 3.290211 0.000000 3.739289 3.430709 3.692897 1.533514 4.244429 3.672945 3.260514 4.041376 4.638746 3.021104 0.980618 0.000000 3.733301 3.001447 3.899513 3.077083 4.772828 4.488124 2.772892 3.299280 4.899911 3.035721 2.815009 1.845514 0.000000 3.521166 2.809170 3.921952 2.965116 5.089042 4.892517 1.799367 2.336686 5.333904 2.172552 2.989781 2.147467 0.983304 0.000000 3.170044 2.369347 3.259711 3.383893 4.122272 3.981526 3.205444 3.527386 4.143019 3.363931 3.198878 2.298891 0.965396 1.545563 0.000000 4.331854 4.518951 3.604206 3.148660 2.736669 1.751451 6.009243 6.618463 3.157731 5.471270 2.728024 3.110370 4.431171 4.941777 4.257815 0.000000 4.025036 4.133388 3.485263 2.226198 3.115926 2.216776 5.157737 5.833734 3.623025 4.631089 1.741285 2.210469 3.730961 4.163792 3.720807 0.988375 0.000000 4.874219 5.198355 4.156253 3.472198 3.212998 2.283007 6.572110 7.206441 3.752529 5.941193 3.159270 3.755160 5.250201 5.679032 5.134734 0.965069 1.552895 0.000000 2.719873 3.012888 3.182617 1.865039 4.413430 4.275434 2.776935 3.216490 5.175534 1.812356 2.817238 3.029219 3.837783 3.308900 3.955166 4.469304 3.735066 4.724039 0.000000 1.745758 2.169202 2.260461 2.250720 3.654253 3.687602 3.011662 3.260548 4.381977 2.156703 3.081562 3.136202 3.696094 3.256381 3.569926 4.242360 3.649583 4.594525 0.987838 0.000000 3.233279 3.704041 3.703099 2.606394 4.878197 4.797511 3.464887 3.793997 5.714812 2.487401 3.582990 3.928645 4.799645 4.235604 4.898080 5.034956 4.371551 5.136603 0.964772 1.565748 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0641,-2.0716,-.2397;.4078,-1.7057,-.9988;-1.001,-1.7869,-.3591;.3091,1.0521,1.1587;-2.6836,-1.3044,-.4643;-2.7231,-.3479,-.2257;3.146,-.0484,-.0945;3.5073,-.8924,-.3921;-2.9959,-1.3532,-1.3761;2.5227,-.276,.6281;-.0298,1.8001,.6293;.3632,1.6432,-.2553;1.2438,1.0711,-1.7729;1.9578,.6216,-1.2679;.7024,.3556,-2.1293;-2.6911,1.3382,.2471;-1.7374,1.5286,.4233;-3.1373,1.4693,1.0928;1.0883,-.5534,1.7006;.6191,-1.1763,1.0942;1.1288,-.9854,2.5623; 1.4497873 0.8181939 0.7130802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.18D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.358236537274 -535.358236537262 0.000000000011 -535.358236537 2 5.335066938238e+02 -2.023523057304e+03 5.756380000215e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7401 160.18 0.0409 0.000 31 36 -0.10335 32 36 0.10215 34 36 0.53577 35 36 0.40938 -535.073792742 2 Singlet-A 7.7785 159.39 0.0452 0.000 31 36 0.11879 34 36 -0.38809 35 36 0.55878 3 Singlet-A 7.8422 158.10 0.0491 0.000 30 36 -0.35118 31 36 -0.26884 32 36 0.27979 33 36 0.43919 34 36 -0.10600 4 Singlet-A 7.9085 156.77 0.0670 0.000 31 36 0.25649 32 36 -0.39134 33 36 0.46825 33 37 0.11931 34 36 0.13546 5 Singlet-A 7.9541 155.87 0.0286 0.000 29 36 -0.10298 30 36 -0.43271 30 37 0.10475 31 36 0.46697 32 36 0.14977 33 36 -0.13087 6 Singlet-A 8.0047 154.89 0.0940 0.000 30 36 0.38911 31 36 0.26169 31 37 0.10537 32 36 0.44490 32 37 0.11658 33 36 0.18647 7 Singlet-A 8.0536 153.95 0.1414 0.000 29 36 0.67217 31 36 0.12108 8 Singlet-A 8.8240 140.51 0.0230 0.000 31 37 -0.14073 32 36 0.12262 32 37 -0.25768 33 37 -0.11115 35 37 0.52707 35 38 -0.15489 35 39 -0.10643 9 Singlet-A 8.9190 139.01 0.0171 0.000 32 37 -0.17584 33 36 -0.14479 33 37 0.57569 33 40 0.10882 33 41 0.10652 34 37 0.16139 10 Singlet-A 8.9696 138.23 0.0384 0.000 31 37 0.27476 32 36 -0.10793 32 37 0.43943 32 38 -0.12970 35 37 0.37883 11 Singlet-A 8.9931 137.87 0.0425 0.000 30 37 -0.22581 31 36 0.13433 31 37 0.29026 31 40 -0.15745 32 37 -0.19402 33 37 -0.19103 34 37 0.43524 12 Singlet-A 9.0593 136.86 0.0009 0.000 31 37 0.45209 32 37 -0.20313 34 37 -0.44769 13 Singlet-A 9.0810 136.53 0.0128 0.000 29 37 -0.19152 29 38 -0.25504 33 38 0.14566 35 37 0.12543 35 38 0.54851 14 Singlet-A 9.1294 135.81 0.0030 0.000 30 37 0.56928 32 37 -0.17743 33 37 -0.16432 34 37 0.16015 34 38 -0.19916 15 Singlet-A 9.1644 135.29 0.0124 0.000 28 36 -0.12085 29 37 0.17597 29 38 0.20676 30 37 0.19019 33 38 -0.16701 34 38 0.47091 35 38 0.22965 16 Singlet-A 9.1970 134.81 0.0202 0.000 28 36 0.10582 29 37 -0.18979 29 38 -0.18993 30 38 -0.14738 31 38 -0.25538 32 38 0.12219 33 38 0.23388 34 38 0.38607 35 38 -0.24714 17 Singlet-A 9.2681 133.77 0.0152 0.000 28 36 0.16107 29 37 0.17795 29 38 0.33836 30 38 -0.33612 31 38 -0.19993 32 38 0.23562 33 38 0.19036 34 38 -0.10345 35 38 0.12351 18 Singlet-A 9.3208 133.02 0.0157 0.000 28 36 -0.17319 29 37 0.47782 29 38 -0.20473 33 37 -0.14305 33 38 0.31301 35 39 -0.14744 19 Singlet-A 9.3637 132.41 0.0119 0.000 29 38 -0.10854 32 38 0.46020 32 39 0.10954 33 38 -0.32053 33 39 -0.18378 35 39 -0.24107 20 Singlet-A 9.3844 132.12 0.0053 0.000 29 37 -0.20939 29 38 0.18965 31 38 0.40963 32 37 0.12937 32 38 0.13743 33 38 0.18919 33 39 0.16481 35 39 -0.32558 PT1686.800S Mon Apr 24 17:41:03 2023 -19.12861 -19.12559 -19.12367 -19.12303 -19.12290 -19.12160 -19.11486 -1.02683 -1.01864 -1.01542 -1.00983 -1.00674 -0.99861 -0.99373 -0.54548 -0.53420 -0.53327 -0.53018 -0.52807 -0.52596 -0.51956 -0.43134 -0.42435 -0.41194 -0.40062 -0.39293 -0.38865 -0.37698 -0.32846 -0.32584 -0.32377 -0.32288 -0.32187 -0.32004 -0.31589 0.00169 0.03934 0.05070 0.06103 0.07518 0.08940 0.10827 0.11355 0.12238 0.13149 0.13833 0.14083 0.15134 0.16173 0.16769 0.17037 0.17951 0.18762 0.19001 0.19660 0.21015 0.21762 0.22041 0.22971 0.23776 0.24471 0.24660 0.25596 0.26349 0.26609 0.27715 0.27951 0.28471 0.29535 0.29831 0.31937 0.35204 0.36617 0.38972 0.44838 0.45825 0.47390 0.49440 0.50998 0.52646 0.52859 0.54929 0.55681 0.57538 0.58336 0.59981 0.60256 0.61766 0.62698 0.64496 0.67227 0.91179 0.93208 0.95611 0.96509 0.97271 0.98351 0.99005 0.99353 1.01518 1.02039 1.02551 1.04596 1.04815 1.05719 1.08155 1.09208 1.09866 1.10014 1.10752 1.11715 1.11839 1.22842 1.23939 1.24810 1.26007 1.26913 1.27534 1.30405 1.30969 1.31393 1.33619 1.34694 1.36226 1.37101 1.38395 1.41544 1.42142 1.44534 1.45471 1.46809 1.50213 1.52561 1.58315 1.59439 1.60055 1.61776 1.63841 1.65121 1.69193 1.71267 1.73368 1.74339 1.75087 1.77423 1.78624 1.84453 2.01896 2.02349 2.03633 2.04253 2.05023 2.07384 2.21417 2.28385 2.29573 2.30478 2.33671 2.35948 2.39933 2.43892 2.53463 2.56353 2.58518 2.59496 2.61203 2.63964 2.67798 2.71263 2.71396 2.74200 2.75411 2.77984 2.79900 2.83661 3.06278 3.07592 3.08482 3.09564 3.10049 3.10755 3.11490 3.12495 3.13725 3.14010 3.15492 3.16192 3.18153 3.20605 3.28961 3.29515 3.30644 3.32237 3.33475 3.34185 3.38730 3.66371 3.66921 3.70437 3.71134 3.72920 3.73945 3.76303 3.89032 3.89681 3.90435 3.90924 3.91693 3.93370 3.95184 4.97781 4.99474 4.99748 5.01305 5.02010 5.03247 5.05327 5.34562 5.38300 5.39436 5.40500 5.41547 5.43298 5.47776 5.64985 5.65480 5.65986 5.66614 5.67978 5.68358 5.72210 49.87518 49.87664 49.88237 49.90675 49.91828 49.93241 49.95797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.708846 0.302138 0.437204 0.375205 -0.759021 0.430423 -0.724680 0.317312 0.319761 0.403814 -0.756848 0.370675 -0.698961 0.402224 0.307095 -0.765437 0.440610 0.320430 -0.763635 0.399323 0.351214 0.00000 -0.0380 -5.3018 0.1074 5.3031 -49.9497 -63.6045 -36.1353 -12.1530 1.6776 5.7003 -0.0532 -13.7080 13.7612 -12.1530 1.6776 5.7003 -12.8241 -4.7859 19.7720 11.0090 -26.0634 0.7585 -14.3378 -26.2733 4.2378 -10.6185 -1183.1805 -673.1677 -268.3953 -116.6723 -29.1111 -23.4287 1.3626 47.0066 10.5103 -292.4154 -197.3875 -141.6540 66.9449 5.0148 -26.7041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3582365 RMSD=7.558e-09 PG=C01 [X(H14O7)] 0 -1.074483748 1.5737046024 0.6579780756 0 -0.6270131127 1.8302596813 -0.1585090253 0 -0.3571743812 1.5011300727 1.331270795 0 -0.1252429473 -1.63641204 -0.1458631049 0 0.8479886158 1.3138632034 2.5913184062 0 1.3281329991 0.4721988702 2.4059916824 0 -1.4858328935 -0.1066672745 -2.7222917417 0 -2.0203391825 0.6823577236 -2.8746198252 0 1.5158641542 2.0076969184 2.5300406224 0 -1.7490572747 -0.427911787 -1.833488767 0 0.8302227137 -1.7739472337 -0.296937242 0 1.0623649632 -1.0560580112 -0.9233209794 0 1.1670448344 0.3795692944 -2.0782837833 0 0.2272841276 0.3060919889 -2.3581732665 0 1.1982465001 1.1616990508 -1.5132265579 0 2.0929484944 -1.0532173547 2.0113498363 0 1.6327445604 -1.3567731043 1.1910137715 0 1.894232752 -1.7228016047 2.6773284027 0 -1.8478115979 -0.9234378564 -0.0929900463 0 -1.6452779027 -0.0332157507 0.2842492546 0 -2.6533908109 -1.2299246729 0.3404756105 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0745,1.5737,.658;-.627,1.8303,-.1585;-.3572,1.5011,1.3313;-.1252,-1.6364,-.1459;.848,1.3139,2.5913;1.3281,.4722,2.406;-1.4858,-.1067,-2.7223;-2.0203,.6824,-2.8746;1.5159,2.0077,2.53;-1.7491,-.4279,-1.8335;.8302,-1.7739,-.2969;1.0624,-1.0561,-.9233;1.167,.3796,-2.0783;.2273,.3061,-2.3582;1.1982,1.1617,-1.5132;2.0929,-1.0532,2.0114;1.6327,-1.3568,1.191;1.8942,-1.7228,2.6773;-1.8478,-.9234,-.093;-1.6453,-.0332,.2842;-2.6534,-1.2299,.3405; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 379.0288200314 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0173293917 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965765 0.000000 0.986470 1.549382 0.000000 3.442683 3.502820 3.475613 0.000000 2.738836 3.162886 1.753627 4.140467 0.000000 3.168822 3.499084 2.248107 3.615315 0.986551 0.000000 3.797247 3.325994 4.504470 3.290791 5.974871 5.878161 0.000000 3.764092 3.261333 4.596305 4.051444 6.205045 6.256300 0.965122 0.000000 3.225348 3.442631 2.280775 4.809701 0.964996 1.551897 6.408410 6.593301 0.000000 3.266332 3.027190 3.959071 2.635399 5.418242 5.315307 0.981048 1.546042 5.969279 0.000000 3.968191 3.890116 3.845400 0.977064 4.228109 3.549495 3.745168 4.561095 4.771031 3.290211 0.000000 3.739289 3.430709 3.692897 1.533514 4.244429 3.672945 3.260514 4.041376 4.638746 3.021104 0.980618 0.000000 3.733301 3.001447 3.899513 3.077083 4.772828 4.488124 2.772892 3.299280 4.899911 3.035721 2.815009 1.845514 0.000000 3.521166 2.809170 3.921952 2.965116 5.089042 4.892517 1.799367 2.336686 5.333904 2.172552 2.989781 2.147467 0.983304 0.000000 3.170044 2.369347 3.259711 3.383893 4.122272 3.981526 3.205444 3.527386 4.143019 3.363931 3.198878 2.298891 0.965396 1.545563 0.000000 4.331854 4.518951 3.604206 3.148660 2.736669 1.751451 6.009243 6.618463 3.157731 5.471270 2.728024 3.110370 4.431171 4.941777 4.257815 0.000000 4.025036 4.133388 3.485263 2.226198 3.115926 2.216776 5.157737 5.833734 3.623025 4.631089 1.741285 2.210469 3.730961 4.163792 3.720807 0.988375 0.000000 4.874219 5.198355 4.156253 3.472198 3.212998 2.283007 6.572110 7.206441 3.752529 5.941193 3.159270 3.755160 5.250201 5.679032 5.134734 0.965069 1.552895 0.000000 2.719873 3.012888 3.182617 1.865039 4.413430 4.275434 2.776935 3.216490 5.175534 1.812356 2.817238 3.029219 3.837783 3.308900 3.955166 4.469304 3.735066 4.724039 0.000000 1.745758 2.169202 2.260461 2.250720 3.654253 3.687602 3.011662 3.260548 4.381977 2.156703 3.081562 3.136202 3.696094 3.256381 3.569926 4.242360 3.649583 4.594525 0.987838 0.000000 3.233279 3.704041 3.703099 2.606394 4.878197 4.797511 3.464887 3.793997 5.714812 2.487401 3.582990 3.928645 4.799645 4.235604 4.898080 5.034956 4.371551 5.136603 0.964772 1.565748 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0641,-2.0716,-.2397;.4078,-1.7057,-.9988;-1.001,-1.7869,-.3591;.3091,1.0521,1.1587;-2.6836,-1.3044,-.4643;-2.7231,-.3479,-.2257;3.146,-.0484,-.0945;3.5073,-.8924,-.3921;-2.9959,-1.3532,-1.3761;2.5227,-.276,.6281;-.0298,1.8001,.6293;.3632,1.6432,-.2553;1.2438,1.0711,-1.7729;1.9578,.6216,-1.2679;.7024,.3556,-2.1293;-2.6911,1.3382,.2471;-1.7374,1.5286,.4233;-3.1373,1.4693,1.0928;1.0883,-.5534,1.7006;.6191,-1.1763,1.0942;1.1288,-.9854,2.5623; 1.4497873 0.8181939 0.7130802 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.95D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.363718124725 -535.377345833494 -0.013627708769 -535.377408471715 -0.000062638221 -535.377420961874 -0.000012490159 -535.377427841120 -0.000006879246 -535.377427889697 -0.000000048577 -535.377427895003 -0.000000005306 -535.377427895393 -0.000000000391 -535.377427895 8 5.334588674368e+02 -2.023680642305e+03 5.758242200514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT497.400S Mon Apr 24 17:42:05 2023 -19.12831 -19.12534 -19.12338 -19.12279 -19.12263 -19.12138 -19.11472 -1.02580 -1.01755 -1.01434 -1.00877 -1.00556 -0.99748 -0.99264 -0.54436 -0.53299 -0.53209 -0.52901 -0.52694 -0.52476 -0.51853 -0.43137 -0.42440 -0.41216 -0.40084 -0.39312 -0.38884 -0.37729 -0.32866 -0.32603 -0.32397 -0.32302 -0.32213 -0.32023 -0.31618 0.00110 0.03807 0.04880 0.05995 0.07365 0.08773 0.10695 0.11239 0.12146 0.13032 0.13695 0.13955 0.15022 0.16002 0.16590 0.16899 0.17711 0.18571 0.18708 0.19400 0.20725 0.21330 0.21667 0.22648 0.23251 0.24109 0.24292 0.25133 0.26032 0.26280 0.27323 0.27790 0.28183 0.29212 0.29265 0.31144 0.34165 0.35250 0.37448 0.42132 0.44269 0.44395 0.47625 0.48868 0.49530 0.50478 0.51955 0.52708 0.53800 0.54212 0.55266 0.56010 0.56302 0.57300 0.58702 0.59826 0.60997 0.61443 0.63835 0.64274 0.65523 0.66491 0.70051 0.70487 0.72409 0.73381 0.75383 0.76400 0.77633 0.78480 0.79677 0.82189 0.82604 0.82949 0.83627 0.84658 0.86214 0.86746 0.88081 0.88355 0.89691 0.90490 0.91269 0.92548 0.93261 0.93654 0.95428 0.96723 0.97265 0.98892 0.99446 1.00560 1.01974 1.02660 1.03013 1.04487 1.04751 1.06030 1.06904 1.07203 1.08706 1.10187 1.10317 1.11534 1.13033 1.13414 1.14523 1.15164 1.16420 1.17394 1.18511 1.21208 1.22134 1.23638 1.25271 1.25874 1.28252 1.29227 1.30685 1.32396 1.33288 1.35240 1.36719 1.38697 1.40387 1.42204 1.43295 1.44565 1.46374 1.48229 1.51571 1.52040 1.52711 1.54029 1.55528 1.56901 1.57001 1.58229 1.60203 1.63057 1.64891 1.66806 1.68647 1.72903 1.73754 1.76143 1.80911 1.84867 1.88133 1.88581 1.91269 1.99692 2.04249 2.15318 2.17985 2.20008 2.21683 2.23409 2.24747 2.26882 2.36632 2.65670 2.69253 2.70848 2.72019 2.73198 2.74371 2.75687 2.77737 2.80373 2.82221 2.85118 2.87213 2.88100 2.99152 3.07446 3.09403 3.12029 3.13052 3.14772 3.16571 3.17301 3.18667 3.22982 3.23689 3.26357 3.27385 3.29158 3.29836 3.31842 3.32911 3.33915 3.38131 3.39162 3.40922 3.42796 3.44192 3.45009 3.45310 3.46585 3.46741 3.48373 3.49795 3.51480 3.52131 3.53693 3.56453 3.57982 3.60466 3.63115 3.77026 3.78045 3.80257 3.83536 3.84028 3.86256 3.98531 4.01309 4.02083 4.03053 4.03979 4.05573 4.10276 4.14015 4.14823 4.15823 4.19259 4.20420 4.21307 4.24482 4.26170 4.29541 4.30468 4.31369 4.33123 4.34514 4.36002 4.38736 4.62697 4.63378 4.64804 4.65266 4.65992 4.69045 4.75564 4.82989 4.83657 4.84255 4.85888 4.87798 4.88883 4.89115 5.01928 5.03261 5.04307 5.05492 5.06768 5.09094 5.13497 5.13905 5.14353 5.17035 5.17555 5.18229 5.20891 5.23562 5.26482 5.27374 5.27964 5.28656 5.29672 5.30031 5.31971 5.34548 5.36221 5.36824 5.38726 5.39424 5.40004 5.41420 5.42472 5.43502 5.43995 5.45409 5.46001 5.47292 5.52243 5.56507 5.57899 5.58218 5.58360 5.59162 5.60102 5.61163 5.63083 5.65945 5.68613 5.69230 5.70205 5.71563 5.76345 5.78748 5.79909 5.81181 5.82810 5.88147 5.90617 5.95722 6.92551 6.94178 6.94698 6.96738 6.98132 6.98935 7.00061 7.00076 7.01674 7.04119 7.05128 7.08020 7.08720 7.13995 14.35510 14.36209 14.37310 14.37970 14.38698 14.38879 14.39118 14.39371 14.39920 14.40429 14.40818 14.41205 14.41627 14.43594 14.44204 14.44791 14.45743 14.46691 14.47017 14.48382 14.52440 14.66124 14.66379 14.67052 14.67515 14.68153 14.68659 14.69310 15.05936 15.06254 15.06573 15.06899 15.07027 15.07660 15.08815 50.00386 50.00640 50.01453 50.02307 50.03185 50.05812 50.06460 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.767333 0.295024 0.495516 0.380317 -0.801091 0.496427 -0.742533 0.286904 0.298150 0.440255 -0.834660 0.427445 -0.745883 0.466476 0.285666 -0.831586 0.524930 0.300281 -0.743768 0.456247 0.313216 -0.00000 -0.0136 -5.0635 0.1231 5.0650 -49.2648 -62.3508 -35.9948 -11.5330 1.6361 5.3232 -0.0613 -13.1473 13.2087 -11.5330 1.6361 5.3232 -12.1666 -4.7586 19.5842 10.5743 -24.7832 0.4292 -13.8748 -25.0613 3.9458 -10.3205 -1171.2273 -662.2719 -266.8994 -111.5930 -29.8840 -21.3363 0.0619 46.7921 9.0478 -288.7697 -197.1436 -140.1133 64.9091 4.2378 -25.5151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3774279 RMSD=7.698e-09 Dipole=-1.281327,1.3714439,0.6695171 Quadrupole=2.7276387,3.5089375,-6.2365762,6.0806316,5.1520885,-9.685856 PG=C01 [X(H14O7)] 0 -1.074483748 1.5737046024 0.6579780756 0 -0.6270131127 1.8302596813 -0.1585090253 0 -0.3571743812 1.5011300727 1.331270795 0 -0.1252429473 -1.63641204 -0.1458631049 0 0.8479886158 1.3138632034 2.5913184062 0 1.3281329991 0.4721988702 2.4059916824 0 -1.4858328935 -0.1066672745 -2.7222917417 0 -2.0203391825 0.6823577236 -2.8746198252 0 1.5158641542 2.0076969184 2.5300406224 0 -1.7490572747 -0.427911787 -1.833488767 0 0.8302227137 -1.7739472337 -0.296937242 0 1.0623649632 -1.0560580112 -0.9233209794 0 1.1670448344 0.3795692944 -2.0782837833 0 0.2272841276 0.3060919889 -2.3581732665 0 1.1982465001 1.1616990508 -1.5132265579 0 2.0929484944 -1.0532173547 2.0113498363 0 1.6327445604 -1.3567731043 1.1910137715 0 1.894232752 -1.7228016047 2.6773284027 0 -1.8478115979 -0.9234378564 -0.0929900463 0 -1.6452779027 -0.0332157507 0.2842492546 0 -2.6533908109 -1.2299246729 0.3404756105