Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF3 gas EM64L-G16RevC.01 22-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:-.3375,.78,2.108;-.7134,-.0624,1.7526;.1704,.5228,2.8791;-1.0367,-1.5812,.1689;-.6749,-1.5563,-1.473;-1.3971,-1.3503,-2.0681;1.0985,.368,-1.9281;1.1397,.9618,-1.1384;.0141,-.8707,-1.6554;1.9935,.0499,-2.0566;-1.239,-1.5185,1.1341;-2.1789,-1.6815,1.2213;1.2034,1.8888,.2447;.8486,2.7695,.1144;.6492,1.4824,.9556; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070868/Gau-103234.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070868/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF3/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9886 0.9585 1.6718 1.667 1.6815 0.9882 0.9582 0.989 0.9889 1.6687 0.9585 1.6663 0.9579 0.9583 0.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.1952 109.5506 110.7668 116.5799 109.8952 105.1594 110.0145 105.516 112.479 110.6892 115.103 106.1945 112.5965 110.2817 105.5378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8966 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 175.8925 177.4165 177.54 178.056 176.6135 178.0896 178.2541 183.2513 178.4917 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -129.2872 109.7013 -11.4702 -132.4816 2.7321 123.8175 118.4249 -120.4897 -14.4533 103.1143 110.3891 -132.0433 -99.6747 24.8152 18.6328 143.1227 -112.7909 4.7967 126.606 -115.8064 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 260 175 207.4553686078 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= 6.92D-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) 0.00012 0.00081 0.00312 0.00360 0.00538 0.01062 0.01352 0.01545 0.01846 0.01869 0.01949 0.02300 0.02671 0.02719 0.03301 0.03791 0.06209 0.06461 0.07368 0.07796 0.08366 0.08701 0.09243 0.09374 0.10251 0.11819 0.12743 0.14639 0.16658 0.48344 0.48405 0.48848 0.49769 0.49916 0.55848 0.55889 0.55934 0.56015 0.59890 -4.08623169e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86409 1.81661 3.24777 3.25156 3.28401 1.86222 1.81563 1.86449 1.86441 3.25273 1.81677 3.25025 1.81599 1.81628 1.86469 1.85145 1.95591 2.07959 2.18139 1.96626 1.85458 1.95263 1.84787 2.06658 1.96945 2.08448 1.85706 2.10703 1.94932 1.85460 3.07016 3.02608 3.06368 3.07667 3.05785 3.12750 3.16571 3.09187 3.16238 3.12481 -2.05491 2.03634 0.22241 -1.96952 -0.29724 2.01154 1.86421 -2.11020 -0.12942 2.01730 2.30340 -1.83307 -2.34027 -0.03673 -0.06348 2.24007 -1.93431 0.25663 2.10364 -1.98860 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00016 -0.00010 -0.00002 -0.00001 -0.00003 0.00000 -0.00006 -0.00001 -0.00016 -0.00001 -0.00001 -0.00001 -0.00003 -0.00017 -0.00023 -0.00007 0.00005 -0.00009 -0.00006 -0.00002 0.00013 0.00008 -0.00004 -0.00007 -0.00041 0.00021 -0.00006 0.00015 -0.00007 0.00004 -0.00011 -0.00024 0.00022 0.00026 -0.00021 0.00010 0.00041 0.00060 0.00068 0.00024 0.00032 -0.00034 -0.00069 -0.00089 -0.00124 -0.00060 -0.00059 -0.00079 -0.00078 0.00028 0.00031 0.00017 0.00020 0.00062 0.00043 0.00058 0.00039 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00014 -0.00015 -0.00004 0.00001 -0.00003 -0.00013 0.00002 0.00004 0.00000 -0.00013 0.00004 -0.00028 0.00006 0.00000 0.00007 -0.00003 -0.00006 0.00011 0.00015 -0.00012 -0.00017 0.00014 -0.00027 -0.00017 0.00004 0.00005 -0.00030 -0.00029 0.00022 -0.00012 0.00000 -0.00034 0.00009 -0.00000 0.00013 0.00004 0.00017 -0.00003 0.00003 -0.00017 0.00017 -0.00005 0.00015 -0.00007 -0.00001 -0.00001 -0.00003 -0.00016 -0.00008 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 -0.00001 -0.00017 -0.00001 -0.00000 -0.00001 -0.00005 -0.00031 -0.00038 -0.00011 0.00007 -0.00012 -0.00020 0.00000 0.00017 0.00009 -0.00017 -0.00003 -0.00069 0.00028 -0.00005 0.00022 -0.00010 -0.00002 -0.00000 -0.00009 0.00010 0.00010 -0.00007 -0.00017 0.00024 0.00063 0.00072 -0.00006 0.00003 -0.00011 -0.00081 -0.00089 -0.00158 -0.00051 -0.00059 -0.00066 -0.00074 0.00045 0.00028 0.00020 0.00003 0.00079 0.00038 0.00073 0.00032 1.86408 1.81660 3.24774 3.25140 3.28393 1.86221 1.81562 1.86447 1.86442 3.25267 1.81676 3.25008 1.81598 1.81627 1.86468 1.85140 1.95560 2.07921 2.18128 1.96633 1.85446 1.95243 1.84787 2.06675 1.96953 2.08431 1.85703 2.10634 1.94960 1.85454 3.07038 3.02598 3.06366 3.07667 3.05776 3.12760 3.16580 3.09180 3.16221 3.12506 -2.05428 2.03707 0.22235 -1.96949 -0.29735 2.01073 1.86332 -2.11178 -0.12993 2.01671 2.30274 -1.83381 -2.33983 -0.03645 -0.06327 2.24010 -1.93351 0.25701 2.10438 -1.98828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000007 0.001603 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.891847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9864 0.9613 1.7186 1.7207 1.7378 0.9854 0.9608 0.9866 0.9866 1.7213 0.9614 1.72 0.961 0.9611 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 106.0803 112.0654 119.1516 124.9843 112.6586 106.2596 111.8773 105.8754 118.406 112.841 119.432 106.4016 120.7237 111.688 106.2605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 2 4 8 9 15 2 4 8 9 11 11 13 7 13 11 11 13 7 7 13 4 1 5 7 13 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.9075 -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 = 0.0 173.3815 175.5359 176.2805 175.2017 179.1924 181.3816 177.1513 181.1909 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 -117.7375 116.6739 12.7434 -112.8451 -17.0304 115.2529 106.8114 -120.9053 -7.4154 115.5826 131.9749 -105.0272 -134.0879 -2.1045 -3.6369 128.3465 -110.8276 14.704 120.53 -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) -0.0099500550 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:-.3374,.78,2.108;-.7134,-.0624,1.7526;.1704,.5228,2.8791;-1.0367,-1.5812,.1689;-.6749,-1.5563,-1.473;-1.3971,-1.3503,-2.0681;1.0985,.368,-1.9281;1.1397,.9618,-1.1384;.0141,-.8707,-1.6554;1.9935,.0499,-2.0566;-1.239,-1.5185,1.1341;-2.1789,-1.6815,1.2213;1.2034,1.8888,.2447;.8485,2.7695,.1144;.6492,1.4824,.9556; 0.000000 0.988585 0.000000 0.958455 1.546816 0.000000 3.134402 2.217975 3.637206 0.000000 4.289062 3.554984 4.896755 1.681533 0.000000 4.806360 4.089499 5.517293 2.277621 0.958192 0.000000 4.303733 4.125031 4.898408 3.571562 2.656078 3.033127 0.000000 3.571276 3.583366 4.155967 3.593381 3.121711 3.555966 0.988916 0.000000 4.124566 3.577347 4.746392 2.222036 0.988971 1.546549 1.668674 2.211787 0.000000 4.828125 4.674420 5.282853 4.098260 3.168682 3.668304 0.958494 1.550417 2.219513 0.000000 2.654123 1.667033 3.032890 0.988154 2.667744 3.210553 4.289504 4.119933 3.125955 4.805161 0.000000 3.199398 2.247530 3.623077 1.556257 3.088171 3.397197 4.985975 4.854610 3.707023 5.581282 0.957870 0.000000 2.660022 3.123341 3.142128 4.131013 4.283401 4.754322 2.654283 1.666280 3.555271 3.049964 4.285595 5.014056 0.000000 3.055973 3.625288 3.626371 4.741891 4.853122 5.174783 3.162517 2.218556 4.132701 3.663405 4.876893 5.495568 0.958319 0.000000 1.671783 2.208681 2.202216 3.584278 4.109162 4.621071 3.124069 2.212803 3.571839 3.596266 3.550007 4.251911 0.988811 1.550418 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.4667,1.7132,.0906;1.716,.759,.0225;1.8694,2.1331,-.6711;1.2629,-1.4084,-.1058;-.1802,-2.2471,.0982;-.3152,-2.6674,.9486;-2.1997,-.5329,-.0967;-1.8478,.3888,-.029;-.9459,-1.6306,-.0101;-2.6619,-.5699,-.9355;2.0767,-.8544,-.1913;2.7114,-1.2146,.4292;-1.185,1.9163,.0338;-1.4197,2.3869,.835;-.1977,1.8616,.0384; 2.1505179 2.1310758 1.0895993 -19.12586 -19.12499 -19.12478 -19.12407 -19.12362 -1.03205 -1.02124 -1.02061 -1.00265 -1.00166 -0.54661 -0.54106 -0.53926 -0.53887 -0.53624 -0.43782 -0.43552 -0.39305 -0.38971 -0.36303 -0.32861 -0.32422 -0.32343 -0.32265 -0.31670 0.00319 0.03546 0.03861 0.06654 0.06865 0.11082 0.12138 0.12887 0.13101 0.14542 0.15191 0.16438 0.17099 0.18144 0.19685 0.20196 0.21818 0.22823 0.23484 0.24357 0.25067 0.27281 0.28590 0.30106 0.30333 0.30623 0.32667 0.34348 0.36381 0.38257 0.47381 0.48554 0.48907 0.51071 0.52013 0.57424 0.58121 0.58275 0.63384 0.63942 0.87830 0.92905 0.93784 0.95676 0.95835 0.97819 1.02327 1.02698 1.03039 1.03294 1.08438 1.08853 1.09699 1.09892 1.10836 1.20474 1.24268 1.26205 1.27704 1.29350 1.30313 1.30895 1.32668 1.37214 1.37669 1.39019 1.39437 1.41312 1.43599 1.45873 1.56710 1.59018 1.60462 1.62238 1.63039 1.68597 1.76158 1.76909 1.78333 1.81563 2.01324 2.02222 2.02437 2.02842 2.03834 2.28344 2.31580 2.31976 2.34032 2.34428 2.51582 2.52793 2.54749 2.56669 2.59349 2.68802 2.69682 2.72398 2.75682 2.76319 3.09359 3.10553 3.11375 3.11437 3.12811 3.13482 3.14826 3.17406 3.19336 3.20621 3.29821 3.30888 3.31370 3.32473 3.33707 3.62908 3.66430 3.71174 3.73105 3.76647 3.88625 3.89820 3.90388 3.91719 3.92528 4.95580 4.97490 4.98090 4.98817 5.00234 5.35848 5.36145 5.40562 5.40984 5.43426 5.66578 5.67457 5.67600 5.68063 5.68526 49.86192 49.86323 49.91802 49.91981 49.93600 1-A. 0.3827 0.0999 1.0995 1.1684 -30.3633 -32.0311 -30.7150 -0.9045 2.2003 -4.2670 0.6732 -0.9946 0.3214 -0.9045 2.2003 -4.2670 10.9136 5.2302 1.2397 3.2074 -2.3346 -4.5424 -5.4636 -1.0069 15.6717 -18.1279 -508.6882 -535.8143 -38.3790 -15.8699 46.4594 0.0121 -30.7316 2.7925 -4.6280 -166.1563 -87.5055 -80.3427 -8.8326 -26.2329 2.2053 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:-.1093,.6663,2.218;-.6338,-.0871,1.8571;.4095,.3066,2.9429;-1.2158,-1.5426,.1865;-.6178,-1.6511,-1.4416;-1.1647,-1.7702,-2.2225;1.1034,.376,-1.9447;1.1111,1.0164,-1.1942;.0227,-.9331,-1.6598;2.0255,.176,-2.1292;-1.4763,-1.3971,1.1257;-2.4369,-1.411,1.1462;1.1058,2.0085,.2107;.7306,2.893,.1859;.686,1.5518,.9781; 0.000000 0.986432 0.000000 0.961311 1.556431 0.000000 3.198547 2.290880 3.695782 0.000000 4.361346 3.650710 4.910335 1.737823 0.000000 5.173842 4.445008 5.785552 2.420284 0.960789 0.000000 4.345458 4.205544 4.937124 3.688108 2.706462 3.134954 0.000000 3.640732 3.684177 4.255803 3.724154 3.188361 3.741896 0.986605 0.000000 4.196796 3.676393 4.782423 2.305337 0.986648 1.558021 1.721270 2.280731 0.000000 4.867821 4.799182 5.324907 4.338482 3.286086 3.738196 0.961396 1.554541 2.336987 0.000000 2.705421 1.720650 3.124206 0.985447 2.718895 3.383320 4.384761 4.230977 3.197124 5.033035 0.000000 3.298763 2.347159 3.778928 1.558650 3.172265 3.618794 5.028029 4.894679 3.761933 5.758473 0.960979 0.000000 2.703114 3.182531 3.293342 4.242748 4.369621 5.035352 2.703899 1.719958 3.650356 3.111136 4.370599 5.011865 0.000000 3.129384 3.679136 3.793965 4.843913 5.011564 5.580192 3.318702 2.360334 4.306616 3.797158 4.915135 5.429546 0.961133 0.000000 1.718647 2.280471 2.342535 3.717344 4.220542 4.970373 3.177979 2.277350 3.684178 3.652714 3.659610 4.307974 0.986752 1.558387 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:-.5939,2.2047,-.1669;.3409,1.9027,-.0776;-.6305,2.7216,-.9765;1.9492,.275,.0323;1.778,-1.453,-.0369;2.2262,-2.0746,.5426;-.8407,-2.1333,-.1043;-1.4074,-1.3382,.0367;.8349,-1.7403,-.0736;-1.1932,-2.5727,-.8834;1.9318,1.2601,.0527;2.4898,1.5262,.7884;-2.2877,.1304,.2004;-2.798,.311,.9946;-1.7119,.9187,.0567; 2.0606368 2.0497438 1.0488992 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 1.50575100e-01 3.92963628e-02 4.32560957e-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 0.000242242 0.001939525 -0.001405247 -0.000641033 -0.001401969 0.000522189 0.001224109 -0.000612299 0.003843461 -0.000358272 -0.001101125 -0.001278106 0.000591263 -0.001715680 0.001674000 -0.002510193 -0.000114933 -0.002924150 -0.001702429 -0.001010098 -0.000774003 0.001076421 0.000986448 0.000695786 0.000434504 0.000983304 -0.001188787 0.003559821 -0.000439313 -0.001485359 0.001770841 0.000794246 0.001619240 -0.003435760 -0.001607829 0.000514712 0.001312828 -0.001140305 -0.001360907 -0.000530871 0.003938853 0.000093354 -0.001033470 0.000501174 0.001453816 0.003938853 0.001625871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366846165422 -382.366847643532 -0.000001478110 -382.366847652494 -0.000000008962 -382.366847659529 -0.000000007035 -382.366847660436 -0.000000000908 -382.366847660451 -0.000000000014 -382.366847660456 -0.000000000005 -382.366847660 7 3.811494247428e+02 -1.312572874754e+03 3.451732083238e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4598S Sat Apr 22 00:36:45 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 -0.689011 0.429163 0.262015 0.444292 -0.697267 0.260953 -0.704649 0.437273 0.434424 0.265562 -0.705543 0.265098 -0.697975 0.264541 0.431125 -0.00000 -19.12472 -19.12352 -19.12320 -19.12296 -19.12241 -1.02561 -1.01661 -1.01579 -1.00093 -0.99995 -0.54497 -0.54003 -0.53801 -0.53411 -0.53263 -0.43303 -0.43026 -0.38866 -0.38668 -0.35899 -0.32626 -0.32200 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11452 0.12284 0.12706 0.12923 0.14401 0.14968 0.16048 0.17323 0.18710 0.20381 0.20601 0.21198 0.22816 0.23625 0.24391 0.24949 0.27611 0.28234 0.29029 0.29517 0.29891 0.30914 0.33132 0.34979 0.37109 0.48641 0.48945 0.49523 0.50915 0.51192 0.56613 0.59189 0.59496 0.62648 0.63238 0.89008 0.93783 0.94673 0.95731 0.97105 0.98636 1.02611 1.02944 1.03242 1.03754 1.07327 1.07701 1.07749 1.08356 1.11733 1.23739 1.25994 1.26923 1.28804 1.29382 1.29717 1.30119 1.32593 1.35630 1.35969 1.36703 1.39363 1.41461 1.42582 1.45418 1.54174 1.58419 1.59846 1.61282 1.61931 1.70221 1.74860 1.76196 1.77819 1.80646 2.01746 2.02398 2.02698 2.02766 2.03296 2.30706 2.30911 2.31523 2.31652 2.32628 2.46119 2.48994 2.49318 2.50087 2.50744 2.67776 2.68333 2.69998 2.73353 2.73801 3.10276 3.10883 3.11250 3.11664 3.12222 3.13689 3.14022 3.17813 3.18475 3.20351 3.29684 3.30657 3.31244 3.31407 3.32156 3.65162 3.68830 3.70627 3.72542 3.74764 3.88257 3.88853 3.89480 3.90734 3.91148 4.95050 4.97091 4.97520 4.97765 4.98761 5.37700 5.38170 5.38801 5.39314 5.40495 5.65039 5.65644 5.65978 5.67040 5.67574 49.85579 49.85920 49.90845 49.91062 49.92343 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 -0.700085 0.432368 0.268337 0.436257 -0.704476 0.270392 -0.694125 0.428948 0.430591 0.266180 -0.700819 0.267186 -0.701469 0.268955 0.431759 -0.00000 8.55878768e-02 -4.42792071e-02 3.72876128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2175 -0.1125 0.9478 0.9789 -29.5920 -29.7332 -30.0386 -0.7007 4.7674 -0.0474 0.1959 0.0547 -0.2507 -0.7007 4.7674 -0.0474 6.0027 -4.2850 0.3054 5.1101 -2.1280 26.4587 -4.4906 2.6199 -14.4648 -3.4445 -527.7143 -532.9737 -39.7788 -6.4771 6.7756 -8.6242 -11.4765 2.8014 -0.1905 -162.2473 -83.2087 -80.9343 10.8461 44.1698 2.2699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668477 2.533E-9 9.762E-6 2.92083,-3.1112233,0.1903933,1.2194339,0.9602399,1.1540172 C01 [X(H10O5)] -0.3281607 0.1329199 -0.1515433 -0.000007867 0.000000175 0.000012379 0.000009526 0.000004118 -0.000003456 -0.000001715 -0.000000674 -0.000006408 -0.000006826 -0.000002724 0.000008409 0.000003377 -0.000008273 0.000022976 0.000011103 0.000010007 -0.000005936 0.000013637 -0.000018720 -0.000003235 -0.000012262 0.000006490 -0.000004434 -0.000020492 0.000010503 -0.000009842 0.000000655 0.000010269 -0.000001684 0.000004435 0.000002356 -0.000010216 0.000004806 0.000002567 0.000001224 0.000014767 -0.000019777 0.000017431 -0.000006359 -0.000005290 -0.000010390 -0.000006786 0.000008972 -0.000006820 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:-.1093,.6663,2.218;-.6338,-.0871,1.8571;.4095,.3066,2.9429;-1.2158,-1.5426,.1865;-.6178,-1.6511,-1.4416;-1.1647,-1.7702,-2.2225;1.1034,.376,-1.9447;1.1111,1.0164,-1.1942;.0227,-.9331,-1.6598;2.0255,.176,-2.1292;-1.4763,-1.3971,1.1257;-2.4369,-1.411,1.1462;1.1058,2.0085,.2107;.7306,2.893,.1859;.686,1.5518,.9781; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF3 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:-.1093,.6663,2.218;-.6338,-.0871,1.8571;.4095,.3066,2.9429;-1.2158,-1.5426,.1865;-.6178,-1.6511,-1.4416;-1.1647,-1.7702,-2.2225;1.1034,.376,-1.9447;1.1111,1.0164,-1.1942;.0227,-.9331,-1.6598;2.0255,.176,-2.1292;-1.4763,-1.3971,1.1257;-2.4369,-1.411,1.1462;1.1058,2.0085,.2107;.7306,2.893,.1859;.686,1.5518,.9781; Optimization 5H2O-solo/ CONF3 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/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9864 0.9613 1.7186 1.7207 1.7378 0.9854 0.9608 0.9866 0.9866 1.7213 0.9614 1.72 0.961 0.9611 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 106.0803 112.0654 119.1516 124.9843 112.6586 106.2596 111.8773 105.8754 118.406 112.841 119.432 106.4016 120.7237 111.688 106.2605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9075 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 173.3815 175.5359 176.2805 175.2017 179.1924 181.3816 177.1513 181.1909 179.0386 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -117.7375 116.6739 12.7434 -112.8451 -17.0304 115.2529 106.8114 -120.9053 -7.4154 115.5826 131.9749 -105.0272 -134.0879 -2.1045 -3.6369 128.3465 -110.8276 14.704 120.53 -113.9385 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 0.00061 0.00120 0.00166 0.00259 0.00320 0.00417 0.00776 0.00836 0.01029 0.01213 0.01468 0.01575 0.01683 0.01783 0.02022 0.02099 0.02209 0.02362 0.02373 0.02392 0.02533 0.02650 0.02707 0.06905 0.07192 0.07222 0.07350 0.07868 0.43984 0.44117 0.45152 0.45826 0.46157 0.54208 0.54246 0.54305 0.54340 0.54423 Angle between quadratic step and forces= 57.66 degrees. 1 2 0.00088637 0.00000055 0.00000046 0.00000019 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 1.86409 1.81661 3.24777 3.25156 3.28401 1.86222 1.81563 1.86449 1.86441 3.25273 1.81677 3.25025 1.81599 1.81628 1.86469 1.85145 1.95591 2.07959 2.18139 1.96626 1.85458 1.95263 1.84787 2.06658 1.96945 2.08448 1.85706 2.10703 1.94932 1.85460 3.07016 3.02608 3.06368 3.07667 3.05785 3.12750 3.16571 3.09187 3.16238 3.12481 -2.05491 2.03634 0.22241 -1.96952 -0.29724 2.01154 1.86421 -2.11020 -0.12942 2.01730 2.30340 -1.83307 -2.34027 -0.03673 -0.06348 2.24007 -1.93431 0.25663 2.10364 -1.98860 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00018 -0.00013 -0.00003 0.00000 -0.00001 0.00003 -0.00013 -0.00001 -0.00018 -0.00001 0.00001 0.00001 -0.00005 -0.00094 -0.00057 0.00047 0.00046 -0.00016 -0.00093 0.00001 0.00108 0.00041 -0.00045 0.00000 -0.00189 0.00084 -0.00012 0.00023 -0.00014 0.00034 -0.00015 0.00024 0.00030 0.00005 0.00021 -0.00020 0.00020 0.00023 0.00025 -0.00108 -0.00107 0.00131 -0.00056 -0.00014 -0.00201 0.00044 0.00043 0.00147 0.00146 -0.00067 -0.00093 0.00022 -0.00005 0.00013 -0.00084 -0.00078 -0.00175 0.00000 -0.00000 -0.00005 -0.00018 -0.00013 -0.00003 0.00000 -0.00001 0.00003 -0.00013 -0.00001 -0.00018 -0.00001 0.00001 0.00001 -0.00005 -0.00094 -0.00057 0.00047 0.00046 -0.00016 -0.00093 0.00002 0.00108 0.00041 -0.00045 0.00000 -0.00189 0.00084 -0.00012 0.00023 -0.00014 0.00034 -0.00015 0.00024 0.00030 0.00005 0.00021 -0.00020 0.00020 0.00023 0.00025 -0.00108 -0.00107 0.00130 -0.00056 -0.00014 -0.00201 0.00044 0.00043 0.00147 0.00146 -0.00067 -0.00093 0.00022 -0.00005 0.00013 -0.00084 -0.00078 -0.00175 1.86409 1.81661 3.24773 3.25137 3.28388 1.86220 1.81563 1.86449 1.86444 3.25260 1.81677 3.25007 1.81598 1.81629 1.86470 1.85140 1.95497 2.07902 2.18185 1.96673 1.85442 1.95170 1.84789 2.06766 1.96986 2.08403 1.85706 2.10513 1.95016 1.85447 3.07039 3.02594 3.06402 3.07653 3.05808 3.12779 3.16576 3.09208 3.16218 3.12501 -2.05468 2.03659 0.22133 -1.97059 -0.29593 2.01099 1.86407 -2.11220 -0.12898 2.01773 2.30486 -1.83161 -2.34094 -0.03766 -0.06326 2.24002 -1.93418 0.25579 2.10287 -1.99035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000007 0.002890 0.000886 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.343788e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8928886865 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) -0.0094946594 0.000000 0.986432 0.000000 0.961311 1.556431 0.000000 3.198547 2.290880 3.695782 0.000000 4.361346 3.650710 4.910335 1.737823 0.000000 5.173842 4.445008 5.785552 2.420284 0.960789 0.000000 4.345458 4.205544 4.937124 3.688108 2.706462 3.134954 0.000000 3.640732 3.684177 4.255803 3.724154 3.188361 3.741896 0.986605 0.000000 4.196796 3.676393 4.782423 2.305337 0.986648 1.558021 1.721270 2.280731 0.000000 4.867821 4.799182 5.324907 4.338482 3.286086 3.738196 0.961396 1.554541 2.336987 0.000000 2.705421 1.720650 3.124206 0.985447 2.718895 3.383320 4.384761 4.230977 3.197124 5.033035 0.000000 3.298763 2.347159 3.778928 1.558650 3.172265 3.618794 5.028029 4.894679 3.761933 5.758473 0.960979 0.000000 2.703114 3.182531 3.293342 4.242748 4.369621 5.035352 2.703899 1.719958 3.650356 3.111136 4.370599 5.011865 0.000000 3.129384 3.679136 3.793965 4.843913 5.011564 5.580192 3.318702 2.360334 4.306616 3.797158 4.915135 5.429546 0.961133 0.000000 1.718647 2.280471 2.342535 3.717344 4.220542 4.970373 3.177979 2.277350 3.684178 3.652714 3.659610 4.307974 0.986752 1.558387 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:-.5939,2.2047,-.1669;.3409,1.9027,-.0776;-.6305,2.7216,-.9765;1.9492,.275,.0323;1.778,-1.453,-.0369;2.2262,-2.0746,.5426;-.8407,-2.1333,-.1043;-1.4074,-1.3382,.0367;.8349,-1.7403,-.0736;-1.1932,-2.5727,-.8834;1.9318,1.2601,.0527;2.4898,1.5262,.7884;-2.2877,.1304,.2004;-2.798,.311,.9946;-1.7119,.9187,.0567; 2.0606368 2.0497438 1.0488992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847660460 -382.366847660 1 3.811494243470e+02 -1.312572871543e+03 3.451732055079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.08D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.73D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.26D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.73D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.34D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.17D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.126 -0.047 46.825 0.636 0.100 37.304 51.483 -0.169 51.259 1.306 -0.025 46.830 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1619.400S Sat Apr 22 00:43:57 2023 -19.12472 -19.12352 -19.12320 -19.12296 -19.12241 -1.02561 -1.01661 -1.01579 -1.00093 -0.99995 -0.54497 -0.54003 -0.53801 -0.53411 -0.53263 -0.43303 -0.43026 -0.38866 -0.38668 -0.35899 -0.32626 -0.32200 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11452 0.12284 0.12706 0.12923 0.14401 0.14968 0.16048 0.17323 0.18710 0.20381 0.20601 0.21198 0.22816 0.23625 0.24391 0.24949 0.27611 0.28234 0.29029 0.29517 0.29891 0.30914 0.33132 0.34979 0.37109 0.48641 0.48945 0.49523 0.50915 0.51192 0.56613 0.59189 0.59496 0.62648 0.63238 0.89008 0.93783 0.94673 0.95731 0.97105 0.98636 1.02611 1.02944 1.03242 1.03754 1.07327 1.07701 1.07749 1.08356 1.11733 1.23739 1.25994 1.26923 1.28804 1.29382 1.29717 1.30119 1.32593 1.35630 1.35969 1.36703 1.39363 1.41461 1.42582 1.45418 1.54174 1.58419 1.59846 1.61282 1.61931 1.70221 1.74860 1.76196 1.77819 1.80646 2.01746 2.02398 2.02698 2.02766 2.03296 2.30706 2.30911 2.31523 2.31652 2.32628 2.46119 2.48994 2.49318 2.50087 2.50744 2.67776 2.68333 2.69998 2.73353 2.73801 3.10276 3.10883 3.11250 3.11664 3.12222 3.13689 3.14022 3.17813 3.18475 3.20351 3.29684 3.30657 3.31244 3.31407 3.32156 3.65162 3.68830 3.70627 3.72542 3.74764 3.88257 3.88853 3.89480 3.90734 3.91148 4.95050 4.97091 4.97520 4.97765 4.98761 5.37700 5.38170 5.38801 5.39314 5.40495 5.65039 5.65644 5.65978 5.67040 5.67574 49.85579 49.85920 49.90845 49.91062 49.92343 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 -0.700085 0.432368 0.268337 0.436257 -0.704476 0.270392 -0.694125 0.428948 0.430591 0.266180 -0.700819 0.267186 -0.701469 0.268955 0.431759 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.000620 -0.003492 0.001003 0.002624 -0.000754 -0.00000 8.55878458e-02 -4.42791384e-02 3.72876059e-01 4.71257741e+01 -4.74691120e-02 4.68245298e+01 6.35621585e-01 9.96517792e-02 3.73041396e+01 0.0005 0.0007 0.0010 2.1574 4.2521 5.1741 26.2907 47.0961 71.0295 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 26.2784 47.0952 71.0294 75.4147 184.9308 188.4442 202.5792 234.7704 246.4568 249.7009 275.0652 308.9981 313.2589 315.1176 429.6773 446.1106 473.3272 487.7085 557.9475 747.4440 835.3802 895.8142 920.0806 1027.0525 1641.3464 1651.8828 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0.147512e+01 0.168827 0.388739 9 0.143766e+01 0.157658 0.363020 10 0.142796e+01 0.154715 0.356245 11 0.136086e+01 0.133814 0.308119 12 0.129052e+01 0.110765 0.255046 13 0.128294e+01 0.108205 0.249151 14 0.127970e+01 0.107109 0.246627 15 0.114383e+01 0.058363 0.134385 16 0.113143e+01 0.053626 0.123479 17 0.111342e+01 0.046657 0.107433 18 0.110501e+01 0.043367 0.099857 19 0.107263e+01 0.030450 0.070115 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412335e+06 5.615251 12.929592 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2175 -0.1125 0.9478 0.9789 -29.5920 -29.7332 -30.0386 -0.7007 4.7674 -0.0474 0.1959 0.0547 -0.2507 -0.7007 4.7674 -0.0474 6.0027 -4.2850 0.3054 5.1101 -2.1280 26.4587 -4.4906 2.6199 -14.4648 -3.4445 -527.7143 -532.9737 -39.7788 -6.4771 6.7756 -8.6242 -11.4765 2.8014 -0.1905 -162.2473 -83.2087 -80.9343 10.8461 44.1698 2.2699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668477 6.803E-10 9.762E-6 0.123801 0.1363336 -382.2305141 -382.2295699 -382.2814756 2.9208298,-3.1112231,0.1903933,1.2194344,0.9602395,1.1540173 C01 [X(H10O5)] -0.3281607 0.1329199 -0.1515432 -0.7498116 -0.2255254 0.0749802 -0.2366012 -0.7477897 -0.1186905 0.0696038 -0.0731581 -0.8075184 0.5026272 0.2870606 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0.2794469 -0.6190844 -0.2069145 0.0438541 -0.1654235 -0.7370791 0.0156032 0.0555986 0.0396 -0.9526339 0.2848674 0.0958336 0.0339222 0.0541794 0.2418975 -0.0058665 0.0417944 -0.0446402 0.2718041 0.3805021 0.1891867 -0.1660965 0.1972755 0.4765893 -0.3069548 -0.1849379 -0.2941168 0.6517604 41.7229953|4.4658916|43.4906146|-1.9950372|1.725895|46.0408336 -0.000007862 0.000000175 0.000012386 0.000009526 0.000004117 -0.000003455 -0.000001718 -0.000000671 -0.000006414 -0.000006829 -0.000002724 0.000008416 0.000003371 -0.000008275 0.000022971 0.000011108 0.000010007 -0.000005931 0.000013634 -0.000018727 -0.000003247 -0.000012263 0.000006500 -0.000004418 -0.000020489 0.000010505 -0.000009842 0.000000658 0.000010266 -0.000001686 0.000004425 0.000002356 -0.000010221 0.000004818 0.000002567 0.000001223 0.000014769 -0.000019772 0.000017425 -0.000006357 -0.000005294 -0.000010392 -0.000006789 0.000008969 -0.000006816 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:-.1093,.6663,2.218;-.6338,-.0871,1.8571;.4095,.3066,2.9429;-1.2158,-1.5426,.1865;-.6178,-1.6511,-1.4416;-1.1647,-1.7702,-2.2225;1.1034,.376,-1.9447;1.1111,1.0164,-1.1942;.0227,-.9331,-1.6598;2.0255,.176,-2.1292;-1.4763,-1.3971,1.1257;-2.4369,-1.411,1.1462;1.1058,2.0085,.2107;.7306,2.893,.1859;.686,1.5518,.9781; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.1093,.6663,2.218;-.6338,-.0871,1.8571;.4095,.3066,2.9429;-1.2158,-1.5426,.1865;-.6178,-1.6511,-1.4416;-1.1647,-1.7702,-2.2225;1.1034,.376,-1.9447;1.1111,1.0164,-1.1942;.0227,-.9331,-1.6598;2.0255,.176,-2.1292;-1.4763,-1.3971,1.1257;-2.4369,-1.411,1.1462;1.1058,2.0085,.2107;.7306,2.893,.1859;.686,1.5518,.9781; 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/ CONF3 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 25 203.8928886865 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) -0.0094946594 0.000000 0.986432 0.000000 0.961311 1.556431 0.000000 3.198547 2.290880 3.695782 0.000000 4.361346 3.650710 4.910335 1.737823 0.000000 5.173842 4.445008 5.785552 2.420284 0.960789 0.000000 4.345458 4.205544 4.937124 3.688108 2.706462 3.134954 0.000000 3.640732 3.684177 4.255803 3.724154 3.188361 3.741896 0.986605 0.000000 4.196796 3.676393 4.782423 2.305337 0.986648 1.558021 1.721270 2.280731 0.000000 4.867821 4.799182 5.324907 4.338482 3.286086 3.738196 0.961396 1.554541 2.336987 0.000000 2.705421 1.720650 3.124206 0.985447 2.718895 3.383320 4.384761 4.230977 3.197124 5.033035 0.000000 3.298763 2.347159 3.778928 1.558650 3.172265 3.618794 5.028029 4.894679 3.761933 5.758473 0.960979 0.000000 2.703114 3.182531 3.293342 4.242748 4.369621 5.035352 2.703899 1.719958 3.650356 3.111136 4.370599 5.011865 0.000000 3.129384 3.679136 3.793965 4.843913 5.011564 5.580192 3.318702 2.360334 4.306616 3.797158 4.915135 5.429546 0.961133 0.000000 1.718647 2.280471 2.342535 3.717344 4.220542 4.970373 3.177979 2.277350 3.684178 3.652714 3.659610 4.307974 0.986752 1.558387 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:-.5939,2.2047,-.1669;.3409,1.9027,-.0776;-.6305,2.7216,-.9765;1.9492,.275,.0323;1.778,-1.453,-.0369;2.2262,-2.0746,.5426;-.8407,-2.1333,-.1043;-1.4074,-1.3382,.0367;.8349,-1.7403,-.0736;-1.1932,-2.5727,-.8834;1.9318,1.2601,.0527;2.4898,1.5262,.7884;-2.2877,.1304,.2004;-2.798,.311,.9946;-1.7119,.9187,.0567; 2.0606368 2.0497438 1.0488992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847660456 -382.366847660 1 3.811494248923e+02 -1.312572871847e+03 3.451732052675e+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. PT36.300S Sat Apr 22 00:44:07 2023 -19.12472 -19.12352 -19.12320 -19.12296 -19.12241 -1.02561 -1.01661 -1.01579 -1.00093 -0.99995 -0.54497 -0.54003 -0.53801 -0.53411 -0.53263 -0.43303 -0.43026 -0.38866 -0.38668 -0.35899 -0.32626 -0.32200 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11452 0.12284 0.12706 0.12923 0.14401 0.14968 0.16048 0.17323 0.18710 0.20381 0.20601 0.21198 0.22816 0.23625 0.24391 0.24949 0.27611 0.28234 0.29029 0.29517 0.29891 0.30914 0.33132 0.34979 0.37109 0.48641 0.48945 0.49523 0.50915 0.51192 0.56613 0.59189 0.59496 0.62648 0.63238 0.89008 0.93783 0.94673 0.95731 0.97105 0.98636 1.02611 1.02944 1.03242 1.03754 1.07327 1.07701 1.07749 1.08356 1.11733 1.23739 1.25994 1.26923 1.28804 1.29382 1.29717 1.30119 1.32593 1.35630 1.35969 1.36703 1.39363 1.41461 1.42582 1.45418 1.54174 1.58419 1.59846 1.61282 1.61931 1.70221 1.74860 1.76196 1.77819 1.80646 2.01746 2.02398 2.02698 2.02766 2.03296 2.30706 2.30911 2.31523 2.31652 2.32628 2.46119 2.48994 2.49318 2.50087 2.50744 2.67776 2.68333 2.69998 2.73353 2.73801 3.10276 3.10883 3.11250 3.11664 3.12222 3.13689 3.14022 3.17813 3.18475 3.20351 3.29684 3.30657 3.31244 3.31407 3.32156 3.65162 3.68830 3.70627 3.72542 3.74764 3.88257 3.88853 3.89480 3.90734 3.91148 4.95050 4.97091 4.97520 4.97765 4.98761 5.37700 5.38170 5.38801 5.39314 5.40495 5.65039 5.65644 5.65978 5.67040 5.67574 49.85579 49.85920 49.90845 49.91062 49.92343 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 -0.700085 0.432368 0.268337 0.436257 -0.704476 0.270392 -0.694125 0.428948 0.430591 0.266180 -0.700819 0.267186 -0.701469 0.268955 0.431759 -0.00000 0.2175 -0.1125 0.9478 0.9789 -29.5920 -29.7332 -30.0386 -0.7007 4.7674 -0.0474 0.1959 0.0547 -0.2507 -0.7007 4.7674 -0.0474 6.0027 -4.2850 0.3054 5.1101 -2.1280 26.4587 -4.4906 2.6199 -14.4648 -3.4445 -527.7143 -532.9737 -39.7788 -6.4771 6.7756 -8.6242 -11.4765 2.8014 -0.1905 -162.2473 -83.2087 -80.9343 10.8461 44.1698 2.2699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668477 RMSD=7.847e-10 Dipole=-0.3281608,0.1329199,-0.1515433 Quadrupole=2.9208298,-3.1112234,0.1903936,1.2194343,0.9602399,1.1540173 PG=C01 [X(H10O5)] 0 -0.1092735746 0.666336569 2.2179814931 0 -0.6338358145 -0.0871037115 1.857134259 0 0.4095313167 0.3065509021 2.9429051517 0 -1.2158316147 -1.5426054578 0.1865273427 0 -0.617847891 -1.6510811793 -1.4415631829 0 -1.1647265138 -1.7702408232 -2.222485844 0 1.1034156733 0.3759911398 -1.9447211923 0 1.1110716395 1.0163720728 -1.1942261731 0 0.0227303052 -0.9331036868 -1.6598347138 0 2.0255063258 0.1759923036 -2.1291963536 0 -1.4762660162 -1.3970628156 1.1257274533 0 -2.4369264316 -1.4109630303 1.1462082474 0 1.1058235903 2.0084844673 0.2107441832 0 0.7306411539 2.8930159517 0.1858669857 0 0.6859902952 1.5517667282 0.9780954523 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.1093,.6663,2.218;-.6338,-.0871,1.8571;.4095,.3066,2.9429;-1.2158,-1.5426,.1865;-.6178,-1.6511,-1.4416;-1.1647,-1.7702,-2.2225;1.1034,.376,-1.9447;1.1111,1.0164,-1.1942;.0227,-.9331,-1.6598;2.0255,.176,-2.1292;-1.4763,-1.3971,1.1257;-2.4369,-1.411,1.1462;1.1058,2.0085,.2107;.7306,2.893,.1859;.686,1.5518,.9781; 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/ CONF3 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 25 203.8928886865 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) -0.0094946594 0.000000 0.986432 0.000000 0.961311 1.556431 0.000000 3.198547 2.290880 3.695782 0.000000 4.361346 3.650710 4.910335 1.737823 0.000000 5.173842 4.445008 5.785552 2.420284 0.960789 0.000000 4.345458 4.205544 4.937124 3.688108 2.706462 3.134954 0.000000 3.640732 3.684177 4.255803 3.724154 3.188361 3.741896 0.986605 0.000000 4.196796 3.676393 4.782423 2.305337 0.986648 1.558021 1.721270 2.280731 0.000000 4.867821 4.799182 5.324907 4.338482 3.286086 3.738196 0.961396 1.554541 2.336987 0.000000 2.705421 1.720650 3.124206 0.985447 2.718895 3.383320 4.384761 4.230977 3.197124 5.033035 0.000000 3.298763 2.347159 3.778928 1.558650 3.172265 3.618794 5.028029 4.894679 3.761933 5.758473 0.960979 0.000000 2.703114 3.182531 3.293342 4.242748 4.369621 5.035352 2.703899 1.719958 3.650356 3.111136 4.370599 5.011865 0.000000 3.129384 3.679136 3.793965 4.843913 5.011564 5.580192 3.318702 2.360334 4.306616 3.797158 4.915135 5.429546 0.961133 0.000000 1.718647 2.280471 2.342535 3.717344 4.220542 4.970373 3.177979 2.277350 3.684178 3.652714 3.659610 4.307974 0.986752 1.558387 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:-.5939,2.2047,-.1669;.3409,1.9027,-.0776;-.6305,2.7216,-.9765;1.9492,.275,.0323;1.778,-1.453,-.0369;2.2262,-2.0746,.5426;-.8407,-2.1333,-.1043;-1.4074,-1.3382,.0367;.8349,-1.7403,-.0736;-1.1932,-2.5727,-.8834;1.9318,1.2601,.0527;2.4898,1.5262,.7884;-2.2877,.1304,.2004;-2.798,.311,.9946;-1.7119,.9187,.0567; 2.0606368 2.0497438 1.0488992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847660456 -382.366847660 1 3.811494248923e+02 -1.312572871847e+03 3.451732052675e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 7.7125 160.76 0.0282 0.000 25 26 0.66336 25 27 -0.19134 -382.083418841 2 Singlet-A 7.8941 157.06 0.0345 0.000 23 26 0.18456 23 28 0.11186 24 26 0.61910 24 27 0.11736 24 28 0.12454 3 Singlet-A 7.9076 156.79 0.0679 0.000 22 28 -0.11393 23 26 0.63005 23 27 0.11651 24 26 -0.18663 4 Singlet-A 7.9188 156.57 0.0430 0.000 22 26 0.64680 22 27 0.14337 23 28 -0.12522 5 Singlet-A 8.0122 154.74 0.1102 0.000 21 26 0.63112 21 27 -0.17022 25 28 -0.17616 25 30 -0.10759 6 Singlet-A 8.6424 143.46 0.0019 0.000 21 30 0.13626 25 26 0.22727 25 27 0.61287 25 28 -0.13767 7 Singlet-A 8.6867 142.73 0.0040 0.000 20 26 0.25860 21 26 0.19622 21 27 0.17999 22 27 -0.10256 23 27 0.11475 23 28 0.12462 24 28 0.10126 25 27 0.10699 25 28 0.46760 25 30 0.17337 8 Singlet-A 8.7555 141.61 0.0049 0.000 22 26 -0.13669 22 27 0.27100 22 29 -0.15063 23 27 -0.19616 23 29 0.11488 24 26 -0.20507 24 27 0.46038 24 29 -0.12661 25 28 0.12938 9 Singlet-A 8.7642 141.47 0.0050 0.000 21 26 -0.16815 22 26 0.11282 22 27 -0.15949 23 27 0.21988 23 28 0.27537 24 26 -0.12765 24 27 0.19311 24 28 0.32715 24 29 0.12000 24 30 -0.14469 25 28 -0.22742 25 30 -0.11572 10 Singlet-A 8.7938 140.99 0.0042 0.000 22 26 0.12676 22 28 0.34584 22 29 -0.15730 23 26 0.21335 23 27 -0.19485 23 28 0.34842 23 29 -0.18698 24 28 -0.23990 11 Singlet-A 8.9147 139.08 0.0045 0.000 20 26 0.28376 21 28 -0.10166 22 27 0.19839 22 28 0.17013 23 27 0.42518 23 28 -0.17579 24 27 0.20306 24 28 -0.21663 25 28 -0.11005 12 Singlet-A 8.9336 138.78 0.0229 0.000 20 26 0.17923 21 27 0.28180 22 27 0.38693 23 27 -0.10418 24 27 -0.27803 24 28 0.24605 25 28 -0.21685 13 Singlet-A 8.9541 138.47 0.0051 0.000 20 26 0.13558 21 27 0.34239 22 27 -0.33947 23 27 -0.23298 23 28 -0.27225 24 27 0.21609 25 28 -0.19630 14 Singlet-A 8.9749 138.15 0.0038 0.000 20 26 0.13839 21 27 -0.29972 22 28 0.36426 23 27 -0.16843 23 28 -0.23704 24 28 0.34432 15 Singlet-A 9.0264 137.36 0.0130 0.000 20 26 0.39080 21 27 -0.19505 21 28 -0.30345 22 28 -0.34333 23 27 -0.18041 24 28 -0.10978 16 Singlet-A 9.0737 136.64 0.0080 0.000 20 26 0.30148 21 27 -0.11486 21 28 0.56423 21 30 0.11143 25 27 -0.12698 17 Singlet-A 9.4631 131.02 0.0156 0.000 20 27 -0.12810 21 27 -0.24527 24 29 -0.13911 25 28 -0.15568 25 29 0.16443 25 30 0.53976 18 Singlet-A 9.4964 130.56 0.0017 0.000 22 27 0.17783 22 29 0.23384 22 30 -0.11683 23 27 -0.10881 23 29 -0.29792 24 27 0.14164 24 29 0.40664 24 30 -0.18019 25 29 0.10189 25 30 0.17239 19 Singlet-A 9.5215 130.22 0.0153 0.000 19 26 -0.13415 20 28 0.12750 22 28 0.19928 22 29 0.34561 22 30 0.10773 23 28 0.12234 23 29 0.42082 24 28 -0.14670 24 30 -0.21121 20 Singlet-A 9.5463 129.88 0.0018 0.000 22 29 0.39227 22 30 -0.17502 23 28 0.20186 23 30 0.31270 24 27 0.13431 24 28 0.10260 24 29 -0.15411 24 30 0.28269 25 29 -0.12836 PT1687.500S Sat Apr 22 00:51:11 2023 -19.12472 -19.12352 -19.12320 -19.12296 -19.12241 -1.02561 -1.01661 -1.01579 -1.00093 -0.99995 -0.54497 -0.54003 -0.53801 -0.53411 -0.53263 -0.43303 -0.43026 -0.38866 -0.38668 -0.35899 -0.32626 -0.32200 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11452 0.12284 0.12706 0.12923 0.14401 0.14968 0.16048 0.17323 0.18710 0.20381 0.20601 0.21198 0.22816 0.23625 0.24391 0.24949 0.27611 0.28234 0.29029 0.29517 0.29891 0.30914 0.33132 0.34979 0.37109 0.48641 0.48945 0.49523 0.50915 0.51192 0.56613 0.59189 0.59496 0.62648 0.63238 0.89008 0.93783 0.94673 0.95731 0.97105 0.98636 1.02611 1.02944 1.03242 1.03754 1.07327 1.07701 1.07749 1.08356 1.11733 1.23739 1.25994 1.26923 1.28804 1.29382 1.29717 1.30119 1.32593 1.35630 1.35969 1.36703 1.39363 1.41461 1.42582 1.45418 1.54174 1.58419 1.59846 1.61282 1.61931 1.70221 1.74860 1.76196 1.77819 1.80646 2.01746 2.02398 2.02698 2.02766 2.03296 2.30706 2.30911 2.31523 2.31652 2.32628 2.46119 2.48994 2.49318 2.50087 2.50744 2.67776 2.68333 2.69998 2.73353 2.73801 3.10276 3.10883 3.11250 3.11664 3.12222 3.13689 3.14022 3.17813 3.18475 3.20351 3.29684 3.30657 3.31244 3.31407 3.32156 3.65162 3.68830 3.70627 3.72542 3.74764 3.88257 3.88853 3.89480 3.90734 3.91148 4.95050 4.97091 4.97520 4.97765 4.98761 5.37700 5.38170 5.38801 5.39314 5.40495 5.65039 5.65644 5.65978 5.67040 5.67574 49.85579 49.85920 49.90845 49.91062 49.92343 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 -0.700085 0.432368 0.268337 0.436257 -0.704476 0.270392 -0.694125 0.428948 0.430591 0.266180 -0.700819 0.267186 -0.701469 0.268955 0.431759 -0.00000 0.2175 -0.1125 0.9478 0.9789 -29.5920 -29.7332 -30.0386 -0.7007 4.7674 -0.0474 0.1959 0.0547 -0.2507 -0.7007 4.7674 -0.0474 6.0027 -4.2850 0.3054 5.1101 -2.1280 26.4587 -4.4906 2.6199 -14.4648 -3.4445 -527.7143 -532.9737 -39.7788 -6.4771 6.7756 -8.6242 -11.4765 2.8014 -0.1905 -162.2473 -83.2087 -80.9343 10.8461 44.1698 2.2699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668477 RMSD=7.847e-10 PG=C01 [X(H10O5)] 0 -0.1092735746 0.666336569 2.2179814931 0 -0.6338358145 -0.0871037115 1.857134259 0 0.4095313167 0.3065509021 2.9429051517 0 -1.2158316147 -1.5426054578 0.1865273427 0 -0.617847891 -1.6510811793 -1.4415631829 0 -1.1647265138 -1.7702408232 -2.222485844 0 1.1034156733 0.3759911398 -1.9447211923 0 1.1110716395 1.0163720728 -1.1942261731 0 0.0227303052 -0.9331036868 -1.6598347138 0 2.0255063258 0.1759923036 -2.1291963536 0 -1.4762660162 -1.3970628156 1.1257274533 0 -2.4369264316 -1.4109630303 1.1462082474 0 1.1058235903 2.0084844673 0.2107441832 0 0.7306411539 2.8930159517 0.1858669857 0 0.6859902952 1.5517667282 0.9780954523 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.1093,.6663,2.218;-.6338,-.0871,1.8571;.4095,.3066,2.9429;-1.2158,-1.5426,.1865;-.6178,-1.6511,-1.4416;-1.1647,-1.7702,-2.2225;1.1034,.376,-1.9447;1.1111,1.0164,-1.1942;.0227,-.9331,-1.6598;2.0255,.176,-2.1292;-1.4763,-1.3971,1.1257;-2.4369,-1.411,1.1462;1.1058,2.0085,.2107;.7306,2.893,.1859;.686,1.5518,.9781; 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/ CONF3 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 25 203.8928886865 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) -0.0094946594 0.000000 0.986432 0.000000 0.961311 1.556431 0.000000 3.198547 2.290880 3.695782 0.000000 4.361346 3.650710 4.910335 1.737823 0.000000 5.173842 4.445008 5.785552 2.420284 0.960789 0.000000 4.345458 4.205544 4.937124 3.688108 2.706462 3.134954 0.000000 3.640732 3.684177 4.255803 3.724154 3.188361 3.741896 0.986605 0.000000 4.196796 3.676393 4.782423 2.305337 0.986648 1.558021 1.721270 2.280731 0.000000 4.867821 4.799182 5.324907 4.338482 3.286086 3.738196 0.961396 1.554541 2.336987 0.000000 2.705421 1.720650 3.124206 0.985447 2.718895 3.383320 4.384761 4.230977 3.197124 5.033035 0.000000 3.298763 2.347159 3.778928 1.558650 3.172265 3.618794 5.028029 4.894679 3.761933 5.758473 0.960979 0.000000 2.703114 3.182531 3.293342 4.242748 4.369621 5.035352 2.703899 1.719958 3.650356 3.111136 4.370599 5.011865 0.000000 3.129384 3.679136 3.793965 4.843913 5.011564 5.580192 3.318702 2.360334 4.306616 3.797158 4.915135 5.429546 0.961133 0.000000 1.718647 2.280471 2.342535 3.717344 4.220542 4.970373 3.177979 2.277350 3.684178 3.652714 3.659610 4.307974 0.986752 1.558387 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:-.5939,2.2047,-.1669;.3409,1.9027,-.0776;-.6305,2.7216,-.9765;1.9492,.275,.0323;1.778,-1.453,-.0369;2.2262,-2.0746,.5426;-.8407,-2.1333,-.1043;-1.4074,-1.3382,.0367;.8349,-1.7403,-.0736;-1.1932,-2.5727,-.8834;1.9318,1.2601,.0527;2.4898,1.5262,.7884;-2.2877,.1304,.2004;-2.798,.311,.9946;-1.7119,.9187,.0567; 2.0606368 2.0497438 1.0488992 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 -382.370957742317 -382.382451997041 -0.011494254725 -382.382519608582 -0.000067611541 -382.382553732009 -0.000034123427 -382.382563843034 -0.000010111025 -382.382563901919 -0.000000058885 -382.382563903946 -0.000000002027 -382.382563904843 -0.000000000897 -382.382563904901 -0.000000000057 -382.382563905 9 3.811079457158e+02 -1.312605675378e+03 3.452317717301e+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. PT375.900S Sat Apr 22 00:53:03 2023 -19.12413 -19.12295 -19.12256 -19.12235 -19.12170 -1.02390 -1.01487 -1.01401 -0.99908 -0.99809 -0.54309 -0.53816 -0.53613 -0.53236 -0.53082 -0.43274 -0.42993 -0.38861 -0.38663 -0.35936 -0.32615 -0.32184 -0.32106 -0.32034 -0.31524 0.00474 0.03537 0.03736 0.06432 0.06644 0.11421 0.12348 0.12677 0.12869 0.14261 0.14849 0.15938 0.17190 0.18592 0.20079 0.20380 0.20691 0.22551 0.23481 0.24214 0.24760 0.26876 0.27468 0.28805 0.29220 0.29557 0.30365 0.32420 0.34391 0.36319 0.46515 0.47212 0.47608 0.48983 0.49309 0.52524 0.55837 0.56117 0.57554 0.58713 0.58819 0.60649 0.61494 0.63706 0.66197 0.69578 0.69994 0.71489 0.76716 0.77962 0.79012 0.80241 0.81242 0.82030 0.83659 0.84834 0.85240 0.86795 0.86939 0.89057 0.91280 0.93200 0.94122 0.94481 0.95483 1.00174 1.01376 1.02847 1.03442 1.05370 1.07914 1.08698 1.10038 1.11671 1.12237 1.13228 1.13415 1.14598 1.14958 1.15913 1.18190 1.19149 1.19491 1.20484 1.25041 1.26657 1.28129 1.29565 1.30724 1.33229 1.36167 1.38456 1.44085 1.47839 1.48633 1.49643 1.52014 1.55886 1.56651 1.57932 1.59028 1.60526 1.65053 1.67717 1.70523 1.75741 1.80610 1.86787 1.88381 1.89413 2.16726 2.17527 2.18643 2.20772 2.21322 2.67863 2.69724 2.70336 2.72681 2.75064 2.76643 2.77242 2.83155 2.83891 2.87687 3.02830 3.11167 3.13199 3.14139 3.15216 3.16332 3.16453 3.20549 3.28503 3.29028 3.31392 3.32714 3.33013 3.33724 3.35464 3.38864 3.40921 3.41769 3.42284 3.43053 3.51534 3.51621 3.53377 3.53918 3.54913 3.75833 3.77075 3.79325 3.79858 3.82597 3.98119 3.99224 3.99655 4.01404 4.01766 4.12239 4.14729 4.18773 4.21223 4.25652 4.27605 4.28227 4.30549 4.31870 4.35145 4.63181 4.63968 4.64731 4.64955 4.65439 4.81224 4.82335 4.84403 4.84520 4.87806 5.08263 5.08838 5.10272 5.11061 5.11253 5.12204 5.14728 5.17543 5.19166 5.20066 5.25208 5.25681 5.26517 5.26843 5.27805 5.37979 5.38834 5.39054 5.41788 5.42859 5.46589 5.48151 5.48622 5.50180 5.50793 5.54533 5.57827 5.58258 5.58697 5.59170 5.59650 5.61924 5.62919 5.70358 5.70693 5.78193 5.78421 5.79861 5.85685 5.86812 6.92341 6.93108 6.97551 6.99133 7.00286 7.00375 7.00865 7.04754 7.06271 7.09054 14.36678 14.37182 14.37501 14.37953 14.38086 14.39239 14.40578 14.40950 14.41966 14.42404 14.43662 14.43870 14.44688 14.45347 14.46906 14.65412 14.65648 14.65773 14.66417 14.66996 15.06353 15.06555 15.06738 15.06923 15.07797 49.98992 49.99944 50.01266 50.01718 50.01857 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.712214 0.481326 0.231040 0.466677 -0.697420 0.225474 -0.709792 0.478720 0.474522 0.231060 -0.695631 0.226197 -0.710468 0.229765 0.480744 -0.00000 0.2025 -0.0967 0.8693 0.8978 -29.3557 -29.4945 -29.9420 -0.6534 4.4847 -0.0551 0.2417 0.1029 -0.3446 -0.6534 4.4847 -0.0551 5.7362 -4.1078 0.2492 4.8949 -2.0266 25.3009 -4.3556 2.5725 -13.8431 -3.3817 -525.8680 -530.7287 -39.3606 -6.1814 6.0917 -8.3938 -11.4472 2.5790 -0.1534 -162.0171 -82.7546 -80.5554 10.6604 42.8546 2.2875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825639 RMSD=3.466e-09 Dipole=-0.3023252,0.1212682,-0.1366121 Quadrupole=2.7129723,-2.9246682,0.2116959,1.2036232,0.8802879,1.0972351 PG=C01 [X(H10O5)] 0 -0.1092735746 0.666336569 2.2179814931 0 -0.6338358145 -0.0871037115 1.857134259 0 0.4095313167 0.3065509021 2.9429051517 0 -1.2158316147 -1.5426054578 0.1865273427 0 -0.617847891 -1.6510811793 -1.4415631829 0 -1.1647265138 -1.7702408232 -2.222485844 0 1.1034156733 0.3759911398 -1.9447211923 0 1.1110716395 1.0163720728 -1.1942261731 0 0.0227303052 -0.9331036868 -1.6598347138 0 2.0255063258 0.1759923036 -2.1291963536 0 -1.4762660162 -1.3970628156 1.1257274533 0 -2.4369264316 -1.4109630303 1.1462082474 0 1.1058235903 2.0084844673 0.2107441832 0 0.7306411539 2.8930159517 0.1858669857 0 0.6859902952 1.5517667282 0.9780954523