Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization basicity/ CONF85 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.218,.6947,.2009;-.7839,-.0602,-.2413;.7881,.6226,-.058;4.1657,-.493,2.0427;-3.385,-2.6401,1.4276;-1.2826,3.7071,.2371;2.1612,.4717,-.4716;2.5862,1.2235,-.8917;-1.594,-1.0606,-.8867;-2.2173,-1.6017,-.3466;2.8237,.0737,.1398;-1.1342,-1.6682,-1.4717;-3.2612,-2.6285,.476;-4.1014,-2.8845,.0889;4.0558,-.5546,1.0918;4.6799,-1.214,.7818;-1.0856,3.0601,-.4452;-1.7321,3.1912,-1.1437;-.5824,1.5953,-.0391; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187981/Gau-15532.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187981/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF85 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 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 -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 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0419 1.0413 1.0008 1.44 1.4419 0.9592 0.9597 0.9607 0.9604 0.9854 0.9864 0.9607 1.6795 1.6791 0.9599 0.9594 0.9607 1.6012 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 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 111.6611 110.6373 110.7608 117.7049 120.3035 106.8597 119.4206 116.3012 106.7896 124.9779 106.4859 120.634 128.4698 106.858 123.4569 106.6495 120.0278 121.3763 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 7 1 1 1 9 7 1 2 3 10 11 19 2 3 10 11 19 9 7 13 15 17 9 7 13 15 17 18 12 4 5 8 18 12 4 5 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5643 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 176.9633 181.3487 184.749 176.9382 179.6844 179.3765 185.4417 178.4318 180.424 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 123.8002 -101.5232 0.8061 135.4827 130.4085 -1.0286 -106.3647 122.1982 127.7109 -11.344 -108.4126 112.5325 -33.9379 133.9045 103.724 -88.4336 -2.505 143.9305 131.3786 -82.186 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 216 A 210 A 320 216 269.1557868444 19 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= 210 RedAO= T EigKep= 4.88D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 28 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00055 0.00075 0.00161 0.00228 0.00239 0.00251 0.00349 0.00488 0.00507 0.01179 0.01260 0.01569 0.01642 0.01798 0.01911 0.02262 0.02648 0.02835 0.03244 0.03660 0.04414 0.06109 0.07505 0.07887 0.10332 0.11527 0.13210 0.13778 0.14128 0.14761 0.15091 0.15172 0.15736 0.15969 0.16068 0.16212 0.17303 0.38676 0.40467 0.46695 0.49548 0.50273 0.54741 0.55212 0.55330 0.55414 0.55521 0.55552 0.55628 0.55788 -1.05404342e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94911 1.94615 1.88601 2.78711 2.79349 1.81992 1.81985 1.82121 1.81780 1.86104 1.86119 1.81802 3.22558 3.22629 1.82016 1.82011 1.82072 3.05573 1.99263 1.97064 1.97539 2.18084 2.15135 1.88677 2.14186 2.16670 1.88631 2.22897 1.86415 2.18731 2.22504 1.86393 2.19027 1.87056 2.15494 2.21920 3.11227 3.12323 3.16387 3.14066 3.13851 3.19033 3.19636 3.12516 3.12102 3.20252 1.59313 -1.95426 -0.70875 2.02704 2.19032 -0.47705 -1.79465 1.82116 2.10826 -0.70928 -1.85638 1.60927 -1.33593 1.91733 1.45418 -1.57574 -1.26396 1.96841 1.46910 -1.58171 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00008 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00000 -0.00000 -0.00000 0.00005 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00007 0.00003 -0.00001 -0.00004 0.00000 0.00006 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00046 0.00031 0.00052 0.00036 -0.00001 -0.00023 -0.00007 -0.00029 0.00008 0.00017 0.00001 0.00010 0.00026 0.00012 0.00013 -0.00001 -0.00017 -0.00053 0.00003 -0.00033 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00003 0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00004 -0.00010 0.00005 -0.00001 0.00000 -0.00002 -0.00009 -0.00011 -0.00027 0.00001 -0.00037 -0.00009 0.00003 0.00002 -0.00002 -0.00003 -0.00024 0.00003 -0.00021 0.00005 -0.00001 -0.00002 -0.00000 0.00001 0.00009 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00007 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 -0.00003 0.00009 0.00002 -0.00001 -0.00006 -0.00002 0.00009 -0.00002 0.00002 0.00002 0.00001 -0.00005 -0.00005 0.00003 -0.00002 -0.00000 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00003 0.00041 0.00020 0.00057 0.00035 -0.00001 -0.00025 -0.00017 -0.00041 -0.00020 0.00018 -0.00036 0.00002 0.00028 0.00014 0.00010 -0.00005 -0.00041 -0.00050 -0.00018 -0.00028 1.94910 1.94613 1.88601 2.78712 2.79358 1.81992 1.81985 1.82120 1.81780 1.86104 1.86120 1.81802 3.22550 3.22629 1.82015 1.82010 1.82071 3.05580 1.99257 1.97063 1.97533 2.18082 2.15133 1.88674 2.14195 2.16671 1.88629 2.22891 1.86413 2.18739 2.22502 1.86395 2.19029 1.87057 2.15490 2.21914 3.11229 3.12321 3.16387 3.14070 3.13850 3.19031 3.19633 3.12515 3.12099 3.20249 1.59355 -1.95406 -0.70818 2.02739 2.19031 -0.47730 -1.79482 1.82075 2.10807 -0.70910 -1.85674 1.60928 -1.33565 1.91747 1.45428 -1.57579 -1.26437 1.96791 1.46892 -1.58199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000839 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.842428e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0314 1.0299 0.998 1.4749 1.4783 0.9631 0.963 0.9637 0.9619 0.9848 0.9849 0.9621 1.7069 1.7073 0.9632 0.9632 0.9635 1.617 -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 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 114.1692 112.9096 113.1814 124.953 123.2635 108.1038 122.7197 124.1426 108.0774 127.7107 106.8082 125.3234 127.4852 106.7956 125.4932 107.175 123.4691 127.1507 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 7 1 1 1 9 7 2 3 10 11 19 2 3 10 11 9 7 13 15 17 9 7 13 15 18 12 4 5 8 18 12 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.3197 -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 = 0.0 178.9479 181.2763 179.9468 179.8235 182.7926 183.138 179.0584 178.8214 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 91.2798 -111.9711 -40.6082 116.1409 125.4963 -27.3329 -102.826 104.3448 120.7946 -40.6387 -106.3626 92.2041 -76.543 109.8552 83.3184 -90.2834 -72.4198 112.7817 84.1734 -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) -0.0112523103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.218,.6947,.2008;-.7839,-.0602,-.2413;.788,.6226,-.058;4.1657,-.493,2.0428;-3.385,-2.6401,1.4276;-1.2826,3.7071,.2371;2.1612,.4717,-.4716;2.5862,1.2235,-.8917;-1.594,-1.0606,-.8867;-2.2173,-1.6017,-.3466;2.8237,.0737,.1398;-1.1342,-1.6682,-1.4717;-3.2612,-2.6285,.476;-4.1014,-2.8845,.0889;4.0558,-.5546,1.0918;4.6799,-1.214,.7818;-1.0856,3.0601,-.4452;-1.7321,3.1912,-1.1437;-.5824,1.5953,-.0391; 0.000000 1.041911 0.000000 1.041318 1.723623 0.000000 4.900992 5.468320 4.131133 0.000000 4.759752 4.025749 5.501508 7.874066 0.000000 3.195190 3.830133 3.726711 7.112276 6.791451 0.000000 2.482387 3.001551 1.441948 3.357163 6.637000 4.777978 0.000000 3.055626 3.664495 2.071093 3.748666 7.480763 4.733838 0.960450 0.000000 2.481333 1.439975 3.032165 6.486729 3.325414 4.908192 4.076940 4.763534 0.000000 3.093574 2.107583 3.750064 6.905112 2.364245 5.421950 4.846173 5.599333 0.986386 0.000000 3.105012 3.630118 2.117594 2.396559 6.897154 5.483799 0.985419 1.562852 4.675052 5.334314 0.000000 3.036457 2.054818 3.307793 6.466942 3.796909 5.642306 4.054499 4.747637 0.960661 1.563093 4.614760 0.000000 4.514416 3.639710 5.220260 7.884981 0.959681 6.641637 6.317491 7.134455 2.663595 1.679502 6.666353 3.039684 0.000000 5.282382 4.369355 6.018962 8.825006 1.537906 7.170544 7.127223 7.909547 3.250423 2.320554 7.530585 3.566324 0.959869 0.000000 4.540930 5.044266 3.658738 0.959240 7.734847 6.884102 2.662183 3.042381 6.007589 6.520550 1.679097 5.894772 7.630118 8.542486 0.000000 5.288662 5.677250 4.384635 1.540878 8.215442 7.750145 3.279719 3.622978 6.493792 6.999641 2.348610 6.252085 8.071864 8.965563 0.959378 0.000000 2.601052 3.141485 3.098689 6.811069 6.425453 0.960658 4.152366 4.129702 4.175327 4.798208 4.954129 4.838697 6.159684 6.687182 6.470164 7.281128 0.000000 3.214469 3.504964 3.758624 7.649204 6.583821 1.541006 4.796334 4.752122 4.261740 4.882850 5.667538 4.906997 6.231351 6.636744 7.247649 8.014168 0.960716 0.000000 1.000755 1.679907 1.680666 5.589247 5.286192 2.241911 2.996119 3.302301 2.965670 3.603886 3.734804 3.606533 5.028042 5.698051 5.235882 6.021475 1.601191 2.255799 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0173,.6734,-.3517;.7941,.1854,.1422;-.9104,.4237,.05;-4.0514,-1.8779,-1.3294;3.8215,-2.0055,-1.355;.2617,3.7722,-1.091;-2.158,.046,.6666;-2.7253,.7487,.9934;1.8866,-.4345,.8464;2.5803,-.9164,.3369;-2.7447,-.6179,.2354;1.6504,-.9937,1.591;3.78,-1.8202,-.4143;4.6875,-1.7824,-.1038;-3.8492,-1.7071,-.4074;-4.2535,-2.4129,.1015;.2969,3.2584,-.2801;.9445,3.6841,.2876;.1561,1.6643,-.3349; 1.3800692 0.6894694 0.4919838 -19.30691 -19.29681 -19.27775 -19.27667 -19.27620 -19.27609 -1.21638 -1.18628 -1.17557 -1.17201 -1.16134 -1.15709 -0.72580 -0.72396 -0.70682 -0.69279 -0.69211 -0.68876 -0.68852 -0.60011 -0.56988 -0.56503 -0.54075 -0.52225 -0.50955 -0.49046 -0.47876 -0.47483 -0.46986 -0.46929 -0.12781 -0.10724 -0.10704 -0.07781 -0.06647 -0.03442 -0.02883 -0.01992 -0.01597 -0.01353 -0.00868 -0.00321 0.01663 0.02798 0.03314 0.03503 0.04036 0.05504 0.05993 0.06861 0.08165 0.08611 0.08877 0.10056 0.10928 0.12727 0.13043 0.13888 0.14377 0.16103 0.16327 0.17143 0.17835 0.19768 0.20340 0.22094 0.25736 0.34202 0.35648 0.36338 0.36814 0.36970 0.37603 0.38058 0.38110 0.43399 0.44174 0.46818 0.48720 0.51091 0.76126 0.77632 0.77967 0.78893 0.79944 0.80622 0.81220 0.82214 0.86378 0.86530 0.86708 0.87125 0.87590 0.89185 0.90726 0.91716 0.94970 0.95642 1.05268 1.06894 1.10825 1.11659 1.11732 1.13620 1.15376 1.15989 1.16475 1.19231 1.23643 1.24425 1.25317 1.26911 1.27673 1.30403 1.32050 1.35380 1.40313 1.40708 1.42653 1.46675 1.47324 1.49723 1.53013 1.55443 1.56492 1.59094 1.62864 1.77982 1.78446 1.82771 1.84103 1.84688 1.89941 1.90597 1.92369 1.95104 1.96056 1.96980 2.08283 2.09752 2.17312 2.18716 2.21612 2.24737 2.24954 2.26421 2.33347 2.35017 2.41625 2.43338 2.43774 2.55876 2.59165 2.59246 2.62796 2.63775 2.93942 2.97178 2.97537 2.98188 2.99364 2.99795 3.00551 3.01550 3.07835 3.09867 3.12273 3.13834 3.14695 3.16421 3.17043 3.18546 3.19162 3.51143 3.52735 3.54370 3.55127 3.56594 3.59185 3.70221 3.71440 3.72001 3.72792 3.73577 3.76530 3.77535 4.78808 4.78979 4.79756 4.81845 4.82114 4.90284 5.16866 5.17771 5.20809 5.22301 5.29012 5.46512 5.48471 5.49057 5.53638 5.53840 5.67525 5.76434 49.68832 49.71137 49.71417 49.74586 49.76588 49.78324 1-A. 0.5638 0.3650 -1.3122 1.4741 17.1273 -4.5160 -29.7134 5.1919 -1.1124 0.3001 22.8280 1.1847 -24.0127 5.1919 -1.1124 0.3001 22.4976 66.3808 -6.9061 -0.3254 -105.0188 -28.1766 1.5913 -5.8568 -20.6564 -1.8598 -424.2145 -342.3214 -85.4556 7.1406 -30.2451 170.5712 -44.9023 7.5901 3.2672 -104.0295 -176.8604 -79.7980 83.6150 -5.8213 -9.6957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1909,.6222,.0216;-.7912,-.1011,-.403;.8069,.5364,-.2187;4.4878,.1995,1.978;-3.1685,-3.3184,1.1081;-1.2817,3.6262,.5243;2.2398,.3461,-.5281;2.7003,.744,-1.2731;-1.7095,-1.1028,-.9762;-2.3093,-1.6537,-.4223;2.9104,.0982,.1491;-1.5505,-1.5715,-1.8012;-3.3839,-2.5869,.52;-4.3443,-2.5163,.5034;4.0823,-.3566,1.3044;4.5244,-1.2113,1.3459;-1.0879,3.0644,-.2343;-1.5044,3.47,-1.0026;-.5473,1.5459,-.1045; 0.000000 1.031425 0.000000 1.029857 1.730393 0.000000 5.088913 5.798921 4.299815 0.000000 5.057268 4.276244 5.694239 8.470683 0.000000 3.235210 3.872168 3.802768 6.866139 7.220040 0.000000 2.507310 3.066344 1.478252 3.369886 6.734720 4.926233 0.000000 3.170135 3.696169 2.177125 3.749891 7.524422 5.233926 0.961936 0.000000 2.505490 1.474876 3.097296 6.987896 3.373761 4.979757 4.230511 4.790124 0.000000 3.140826 2.171552 3.814304 7.442922 2.419058 5.461694 4.970392 5.618618 0.984900 0.000000 3.147839 3.747821 2.179931 2.417332 7.038926 5.491970 0.984822 1.576053 4.904324 5.535425 0.000000 3.159657 2.166460 3.536262 7.340335 3.759486 5.700562 4.434458 4.869289 0.962055 1.575949 5.146973 0.000000 4.554384 3.708516 5.278588 8.476672 0.963021 6.559139 6.428611 7.164312 2.691586 1.706902 6.853125 3.127277 0.000000 5.228170 4.390838 6.031220 9.357201 1.546473 6.863717 7.253155 7.963181 3.336078 2.396331 7.719597 3.742852 0.963185 0.000000 4.567708 5.170210 3.720958 0.963062 7.834904 6.726386 2.691988 3.124851 6.269221 6.746596 1.707280 6.545926 7.831579 8.735794 0.000000 5.229690 5.704931 4.395710 1.546360 7.979846 7.601825 3.340201 3.742952 6.653246 7.072596 2.398325 6.851156 8.069415 9.003735 0.963160 0.000000 2.614189 3.183838 3.159230 6.647612 6.846257 0.963741 4.306795 4.562130 4.278066 4.877264 4.993138 4.915305 6.146350 6.503269 6.387595 7.230211 0.000000 3.299081 3.690704 3.816067 7.448990 7.301193 1.550961 4.899245 5.018292 4.577458 5.218947 5.673270 5.104567 6.522052 6.794795 7.153759 7.986006 0.963482 0.000000 0.998034 1.691553 1.692891 5.612691 5.657128 2.293998 3.063797 3.543363 3.020973 3.666535 3.757110 3.688298 5.051386 5.593620 5.199770 5.952128 1.617023 2.329125 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0012,.6387,-.1347;.8181,.1927,.3098;-.9042,.3538,.265;-4.549,-1.3431,-1.2595;3.8298,-2.5557,-.9794;.1598,3.6539,-1.2966;-2.1894,-.1259,.8158;-2.6647,.2853,1.544;2.0311,-.4057,.8979;2.7012,-.8876,.3606;-2.8296,-.6679,.2997;2.0922,-.7216,1.8046;3.8919,-1.6898,-.5626;4.7916,-1.3765,-.704;-3.9395,-1.6295,-.5711;-4.129,-2.5582,-.4002;.2067,3.2276,-.4336;.5696,3.8729,.1831;.0983,1.6282,-.2218; 1.3940077 0.6422885 0.4799455 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 2.21834131e-01 1.43583367e-01 -5.16256069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000123295 0.000463603 0.000143129 0.000837306 0.001471985 0.000812002 -0.002126218 0.000003109 0.000473807 0.000540130 0.000630454 0.003921668 -0.000134974 -0.000711232 0.003912567 -0.000403621 0.003082875 0.002538300 -0.000046590 -0.000641943 0.000377237 0.001573424 0.001934935 -0.002129172 -0.000305443 0.000318665 0.000335317 -0.000913944 -0.000848008 0.000197699 0.001086459 -0.000449893 0.000440396 0.000903691 -0.001777784 -0.002616088 0.002421758 0.001627508 -0.001419835 -0.003541703 -0.001476466 -0.001610229 -0.002509872 0.001379696 -0.001751693 0.002791343 -0.002812049 -0.001348499 0.001418050 -0.002227578 0.000503730 -0.001996331 0.000936007 -0.003193854 0.000529829 -0.000903883 0.000413515 0.003921668 0.001687596 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209289374844 -459.209289679978 -0.000000305134 -459.209289682572 -0.000000002594 -459.209289682708 -0.000000000136 -459.209289682793 -0.000000000085 -459.209289683 5 4.577446279449e+02 -1.607874185919e+03 4.254685129203e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT3759.600S Tue Jul 18 19:12:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.680936 0.514431 0.511564 0.313318 0.307060 0.314524 -0.717121 0.301540 -0.702775 0.473215 0.486964 0.298011 -0.603368 0.305414 -0.619923 0.309141 -0.600978 0.311540 0.478380 1.00000 -19.31392 -19.29330 -19.27234 -19.27224 -19.27125 -19.27124 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73239 -0.73050 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53694 -0.52025 -0.51403 -0.48519 -0.46990 -0.46939 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01805 -0.01598 -0.01327 -0.00755 -0.00204 0.02362 0.02581 0.02978 0.03741 0.04285 0.05504 0.05797 0.06409 0.07946 0.09119 0.09538 0.10382 0.10852 0.11247 0.12770 0.13856 0.14984 0.15479 0.16067 0.17184 0.17661 0.18967 0.19741 0.20567 0.24506 0.35049 0.36027 0.36285 0.36840 0.37225 0.37976 0.38163 0.38407 0.44226 0.44432 0.46408 0.48917 0.51852 0.75378 0.78088 0.78325 0.78826 0.79350 0.82179 0.83710 0.83964 0.85274 0.86511 0.86564 0.86853 0.88514 0.89382 0.91451 0.92639 0.94697 0.95295 1.09587 1.09971 1.10437 1.12016 1.12028 1.14280 1.15360 1.15403 1.19637 1.21943 1.22516 1.24818 1.26064 1.26601 1.31644 1.32426 1.34794 1.36100 1.38150 1.39810 1.40746 1.45994 1.47606 1.49035 1.53186 1.56004 1.57466 1.59515 1.60151 1.79743 1.80470 1.82933 1.84346 1.84479 1.89364 1.89785 1.90281 1.93509 1.94766 1.96692 2.14713 2.15673 2.21131 2.21893 2.22738 2.23880 2.25971 2.26297 2.33026 2.33615 2.42186 2.42385 2.42522 2.55285 2.58156 2.58889 2.62100 2.62304 2.93147 2.93274 2.93319 2.97697 2.98361 2.99793 2.99989 3.00003 3.01321 3.01450 3.12135 3.13082 3.15435 3.16670 3.17601 3.18685 3.19869 3.53010 3.55045 3.55227 3.56960 3.57978 3.60203 3.70034 3.71694 3.71851 3.72592 3.73744 3.74461 3.75949 4.78010 4.79427 4.79519 4.80748 4.82288 4.86726 5.17347 5.17588 5.21532 5.21987 5.26924 5.46475 5.48098 5.48235 5.53814 5.54254 5.66681 5.74479 49.68520 49.71342 49.71702 49.74261 49.76963 49.78388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714875 0.538473 0.542682 0.311937 0.311951 0.318582 -0.743961 0.309799 -0.739808 0.487932 0.488147 0.308815 -0.623049 0.309455 -0.623049 0.309480 -0.624788 0.317939 0.514337 1.00000 8.70740200e-03 1.95407604e-01 -1.58543704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0221 0.4967 -0.4030 0.6400 19.8009 -1.4013 -28.1824 1.2522 0.0920 1.2315 23.0619 1.8596 -24.9215 1.2522 0.0920 1.2315 -1.7985 56.0012 6.6763 11.1646 -107.0024 -45.4380 -4.1893 4.4636 -26.2342 -0.2439 -345.8670 -180.9065 -101.2008 9.5218 7.5186 81.3480 -17.0692 15.2623 -14.7691 -131.1988 -190.2275 -87.7756 115.8557 -19.0898 -15.9411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092897 8.603E-9 2.674E-6 15.6764165,1.2536534,-16.9300699,4.088939,4.9208114,-3.6608809 C01 [X(H13O6)] -0.0818141 0.2091639 0.1138112 0.000000250 -0.000004052 0.000003004 0.000003987 0.000004608 -0.000000663 -0.000005321 0.000000528 -0.000000870 -0.000002357 0.000000396 -0.000002536 -0.000002153 -0.000000902 -0.000000252 0.000000125 -0.000002389 0.000000199 -0.000001005 -0.000000987 -0.000001117 0.000001198 -0.000000243 0.000001443 -0.000001851 -0.000001801 0.000002092 -0.000000236 -0.000003865 0.000000123 0.000002090 0.000000986 -0.000000636 0.000000573 0.000001267 0.000001139 0.000002439 0.000008643 -0.000005718 -0.000000196 -0.000004710 0.000003782 0.000004117 -0.000002264 0.000003652 -0.000002229 0.000001610 -0.000001907 -0.000000744 0.000006313 0.000000400 0.000000775 -0.000002832 -0.000000211 0.000000536 -0.000000306 -0.000001926 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1909,.6222,.0216;-.7912,-.1011,-.403;.8069,.5364,-.2187;4.4878,.1995,1.978;-3.1685,-3.3184,1.1081;-1.2817,3.6262,.5243;2.2398,.3461,-.5281;2.7003,.744,-1.2731;-1.7095,-1.1028,-.9762;-2.3093,-1.6537,-.4223;2.9104,.0982,.1491;-1.5505,-1.5715,-1.8012;-3.3839,-2.5869,.52;-4.3443,-2.5163,.5034;4.0823,-.3566,1.3044;4.5244,-1.2113,1.3459;-1.0879,3.0644,-.2343;-1.5044,3.47,-1.0026;-.5473,1.5459,-.1045; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization basicity/ CONF85 gas EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1909,.6222,.0216;-.7912,-.1011,-.403;.8069,.5364,-.2187;4.4878,.1995,1.978;-3.1685,-3.3184,1.1081;-1.2817,3.6262,.5243;2.2398,.3461,-.5281;2.7003,.744,-1.2731;-1.7095,-1.1028,-.9762;-2.3093,-1.6537,-.4223;2.9104,.0982,.1491;-1.5505,-1.5715,-1.8012;-3.3839,-2.5869,.52;-4.3443,-2.5163,.5034;4.0823,-.3566,1.3044;4.5244,-1.2113,1.3459;-1.0879,3.0644,-.2343;-1.5044,3.47,-1.0026;-.5473,1.5459,-.1045; Optimization basicity/ CONF85 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 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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/6H2O/6Agua-solo/basicity/gas/CONF85/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0314 1.0299 0.998 1.4749 1.4783 0.9631 0.963 0.9637 0.9619 0.9848 0.9849 0.9621 1.7069 1.7073 0.9632 0.9632 0.9635 1.617 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 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 114.1692 112.9096 113.1814 124.953 123.2635 108.1038 122.7197 124.1426 108.0774 127.7107 106.8082 125.3234 127.4852 106.7956 125.4932 107.175 123.4691 127.1507 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 7 1 1 1 9 7 1 2 3 10 11 19 2 3 10 11 19 9 7 13 15 17 9 7 13 15 17 18 12 4 5 8 18 12 4 5 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3197 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 178.9479 181.2763 179.9468 179.8235 182.7926 183.138 179.0584 178.8214 183.4906 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 91.2798 -111.9711 -40.6082 116.1409 125.4963 -27.3329 -102.826 104.3448 120.7946 -40.6387 -106.3626 92.2041 -76.543 109.8552 83.3184 -90.2834 -72.4198 112.7817 84.1734 -90.6251 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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00105 0.00109 0.00115 0.00171 0.00189 0.00550 0.01099 0.01236 0.01373 0.01488 0.01519 0.01709 0.01933 0.01982 0.02051 0.02080 0.02172 0.02324 0.02464 0.02502 0.02754 0.02918 0.03054 0.03187 0.03710 0.04447 0.07340 0.07899 0.09285 0.09347 0.10330 0.10356 0.10360 0.35351 0.36235 0.42745 0.46357 0.46421 0.53387 0.53514 0.53517 0.53828 0.54019 0.54025 0.54110 0.54155 Angle between quadratic step and forces= 74.26 degrees. 1 2 0.00041896 0.00000013 0.00000010 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94911 1.94615 1.88601 2.78711 2.79349 1.81992 1.81985 1.82121 1.81780 1.86104 1.86119 1.81802 3.22558 3.22629 1.82016 1.82011 1.82072 3.05573 1.99263 1.97064 1.97539 2.18084 2.15135 1.88677 2.14186 2.16670 1.88631 2.22897 1.86415 2.18731 2.22504 1.86393 2.19027 1.87056 2.15494 2.21920 3.11227 3.12323 3.16387 3.14066 3.13851 3.19033 3.19636 3.12516 3.12102 3.20252 1.59313 -1.95426 -0.70875 2.02704 2.19032 -0.47705 -1.79465 1.82116 2.10826 -0.70928 -1.85638 1.60927 -1.33593 1.91733 1.45418 -1.57574 -1.26396 1.96841 1.46910 -1.58171 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00006 0.00007 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00013 -0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00011 -0.00006 -0.00008 -0.00007 -0.00009 -0.00004 0.00017 -0.00007 0.00001 -0.00026 -0.00005 0.00026 -0.00002 0.00003 -0.00002 0.00001 -0.00010 -0.00016 0.00003 -0.00006 -0.00011 -0.00003 -0.00007 -0.00008 -0.00002 -0.00005 -0.00001 -0.00001 0.00080 0.00017 0.00110 0.00046 0.00029 -0.00001 -0.00001 -0.00031 -0.00049 0.00053 -0.00081 0.00021 0.00046 0.00062 -0.00009 0.00007 -0.00079 -0.00011 -0.00057 0.00011 -0.00002 -0.00001 0.00001 0.00006 0.00007 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00013 -0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00011 -0.00006 -0.00008 -0.00007 -0.00009 -0.00004 0.00017 -0.00007 0.00001 -0.00026 -0.00005 0.00026 -0.00002 0.00003 -0.00002 0.00001 -0.00010 -0.00016 0.00003 -0.00006 -0.00011 -0.00003 -0.00007 -0.00008 -0.00002 -0.00005 -0.00001 -0.00001 0.00080 0.00017 0.00110 0.00046 0.00029 -0.00001 -0.00001 -0.00031 -0.00049 0.00053 -0.00081 0.00021 0.00046 0.00062 -0.00009 0.00007 -0.00079 -0.00011 -0.00057 0.00011 1.94909 1.94614 1.88602 2.78717 2.79356 1.81992 1.81985 1.82121 1.81780 1.86105 1.86120 1.81802 3.22544 3.22627 1.82016 1.82010 1.82072 3.05575 1.99252 1.97058 1.97531 2.18077 2.15126 1.88673 2.14203 2.16663 1.88632 2.22871 1.86411 2.18757 2.22502 1.86396 2.19025 1.87057 2.15484 2.21904 3.11230 3.12317 3.16376 3.14063 3.13844 3.19026 3.19634 3.12510 3.12101 3.20251 1.59394 -1.95410 -0.70764 2.02751 2.19061 -0.47706 -1.79466 1.82085 2.10777 -0.70875 -1.85719 1.60948 -1.33547 1.91795 1.45409 -1.57568 -1.26476 1.96831 1.46853 -1.58159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001146 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.256721e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0314 1.0299 0.998 1.4749 1.4783 0.9631 0.963 0.9637 0.9619 0.9848 0.9849 0.9621 1.7069 1.7073 0.9632 0.9632 0.9635 1.617 -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 2 2 3 3 3 8 2 2 10 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 10 14 14 11 16 16 18 19 19 114.1692 112.9096 113.1814 124.953 123.2635 108.1038 122.7197 124.1426 108.0774 127.7107 106.8082 125.3234 127.4852 106.7956 125.4932 107.175 123.4691 127.1507 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 7 1 1 1 9 7 2 3 10 11 19 2 3 10 11 9 7 13 15 17 9 7 13 15 18 12 4 5 8 18 12 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.3197 -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 = 0.0 178.9479 181.2763 179.9468 179.8235 182.7926 183.138 179.0584 178.8214 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 91.2798 -111.9711 -40.6082 116.1409 125.4963 -27.3329 -102.826 104.3448 120.7946 -40.6387 -106.3626 92.2041 -76.543 109.8552 83.3184 -90.2834 -72.4198 112.7817 84.1734 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4626185148 19 19 19 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) -0.0108631437 0.000000 1.031425 0.000000 1.029857 1.730393 0.000000 5.088913 5.798921 4.299815 0.000000 5.057268 4.276244 5.694239 8.470683 0.000000 3.235210 3.872168 3.802768 6.866139 7.220040 0.000000 2.507310 3.066344 1.478252 3.369886 6.734720 4.926233 0.000000 3.170135 3.696169 2.177125 3.749891 7.524422 5.233926 0.961936 0.000000 2.505490 1.474876 3.097296 6.987896 3.373761 4.979757 4.230511 4.790124 0.000000 3.140826 2.171552 3.814304 7.442922 2.419058 5.461694 4.970392 5.618618 0.984900 0.000000 3.147839 3.747821 2.179931 2.417332 7.038926 5.491970 0.984822 1.576053 4.904324 5.535425 0.000000 3.159657 2.166460 3.536262 7.340335 3.759486 5.700562 4.434458 4.869289 0.962055 1.575949 5.146973 0.000000 4.554384 3.708516 5.278588 8.476672 0.963021 6.559139 6.428611 7.164312 2.691586 1.706902 6.853125 3.127277 0.000000 5.228170 4.390838 6.031220 9.357201 1.546473 6.863717 7.253155 7.963181 3.336078 2.396331 7.719597 3.742852 0.963185 0.000000 4.567708 5.170210 3.720958 0.963062 7.834904 6.726386 2.691988 3.124851 6.269221 6.746596 1.707280 6.545926 7.831579 8.735794 0.000000 5.229690 5.704931 4.395710 1.546360 7.979846 7.601825 3.340201 3.742952 6.653246 7.072596 2.398325 6.851156 8.069415 9.003735 0.963160 0.000000 2.614189 3.183838 3.159230 6.647612 6.846257 0.963741 4.306795 4.562130 4.278066 4.877264 4.993138 4.915305 6.146350 6.503269 6.387595 7.230211 0.000000 3.299081 3.690704 3.816067 7.448990 7.301193 1.550961 4.899245 5.018292 4.577458 5.218947 5.673270 5.104567 6.522052 6.794795 7.153759 7.986006 0.963482 0.000000 0.998034 1.691553 1.692891 5.612691 5.657128 2.293998 3.063797 3.543363 3.020973 3.666535 3.757110 3.688298 5.051386 5.593620 5.199770 5.952128 1.617023 2.329125 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0012,.6387,-.1347;.8181,.1927,.3098;-.9042,.3538,.265;-4.549,-1.3431,-1.2595;3.8298,-2.5557,-.9794;.1598,3.6539,-1.2966;-2.1894,-.1259,.8158;-2.6647,.2853,1.544;2.0311,-.4057,.8979;2.7012,-.8876,.3606;-2.8296,-.6679,.2997;2.0922,-.7216,1.8046;3.8919,-1.6898,-.5626;4.7916,-1.3765,-.704;-3.9395,-1.6295,-.5711;-4.129,-2.5582,-.4002;.2067,3.2276,-.4336;.5696,3.8729,.1831;.0983,1.6282,-.2218; 1.3940077 0.6422885 0.4799455 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289682792 -459.209289683 1 4.577446362744e+02 -1.607874199611e+03 4.254685182831e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.15D+01 1.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.46D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.59D-03 9.28D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.01D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.35D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.71D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.861 0.503 49.592 -0.011 0.245 43.588 55.740 0.930 55.584 0.384 0.488 52.630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1014.100S Tue Jul 18 19:15:03 2023 -19.31392 -19.29330 -19.27234 -19.27224 -19.27125 -19.27124 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73239 -0.73050 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53694 -0.52025 -0.51403 -0.48519 -0.46990 -0.46939 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01805 -0.01598 -0.01327 -0.00755 -0.00204 0.02362 0.02581 0.02978 0.03741 0.04285 0.05504 0.05797 0.06409 0.07946 0.09119 0.09538 0.10382 0.10852 0.11247 0.12770 0.13856 0.14984 0.15479 0.16067 0.17184 0.17661 0.18967 0.19741 0.20567 0.24506 0.35049 0.36027 0.36285 0.36840 0.37225 0.37976 0.38163 0.38407 0.44226 0.44432 0.46408 0.48917 0.51852 0.75378 0.78088 0.78325 0.78826 0.79350 0.82179 0.83710 0.83964 0.85274 0.86511 0.86564 0.86853 0.88514 0.89382 0.91451 0.92639 0.94697 0.95295 1.09587 1.09971 1.10437 1.12016 1.12028 1.14280 1.15360 1.15403 1.19637 1.21943 1.22516 1.24818 1.26064 1.26601 1.31644 1.32426 1.34794 1.36100 1.38150 1.39810 1.40746 1.45994 1.47606 1.49035 1.53186 1.56004 1.57466 1.59515 1.60151 1.79743 1.80470 1.82933 1.84346 1.84479 1.89364 1.89785 1.90281 1.93509 1.94766 1.96692 2.14713 2.15673 2.21131 2.21893 2.22738 2.23880 2.25971 2.26297 2.33026 2.33615 2.42186 2.42385 2.42522 2.55285 2.58156 2.58889 2.62100 2.62304 2.93147 2.93274 2.93319 2.97697 2.98361 2.99793 2.99989 3.00003 3.01321 3.01450 3.12135 3.13082 3.15435 3.16670 3.17601 3.18685 3.19869 3.53010 3.55045 3.55227 3.56960 3.57978 3.60203 3.70034 3.71694 3.71851 3.72592 3.73744 3.74461 3.75949 4.78010 4.79427 4.79519 4.80748 4.82288 4.86726 5.17347 5.17588 5.21532 5.21987 5.26924 5.46475 5.48098 5.48235 5.53814 5.54254 5.66681 5.74479 49.68520 49.71342 49.71702 49.74261 49.76963 49.78388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714875 0.538473 0.542682 0.311937 0.311951 0.318582 -0.743961 0.309799 -0.739807 0.487932 0.488147 0.308815 -0.623049 0.309455 -0.623049 0.309480 -0.624788 0.317940 0.514337 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880617 0.053985 0.056939 -0.001643 -0.001632 0.011734 1.00000 8.70739148e-03 1.95407845e-01 -1.58543217e-01 5.28608951e+01 5.02608754e-01 4.95918765e+01 -1.05917170e-02 2.45228506e-01 4.35875695e+01 -1.2263 -0.0004 0.0004 0.0004 0.6769 1.2608 14.7051 18.2415 34.2781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7046 18.2392 34.2781 48.9900 62.3644 67.3796 73.4716 92.8006 97.0256 107.5648 180.4421 185.4732 201.6853 216.2401 224.1826 231.0143 236.2121 280.8714 289.3883 289.8663 349.4564 379.7720 396.6587 518.8411 533.7724 755.1669 832.7192 834.3667 931.6145 1075.0511 1242.0929 1634.4139 1635.0961 1636.7768 1646.9223 1655.8075 1705.2023 1719.7825 2564.3424 2712.6676 3204.0308 3436.6154 3442.9337 3811.2512 3815.7450 3815.8656 3880.5382 3882.1818 3906.0139 3912.4333 3912.6183 4.5488 3.5288 5.4849 5.4208 3.9789 2.8644 2.4497 1.1190 1.3121 1.2910 1.1631 1.1526 1.1429 1.5296 1.3435 3.0657 2.2470 4.0393 1.0935 1.1287 1.1798 5.3198 4.1494 1.0680 1.0760 1.0262 1.0502 1.0473 1.0433 1.0391 1.0731 1.0879 1.0889 1.0891 1.0827 1.0819 1.0425 1.0459 1.1333 1.0621 1.0640 1.0634 1.0637 1.0442 1.0443 1.0443 1.0679 1.0679 1.0842 1.0838 1.0839 0.0006 0.0007 0.0038 0.0077 0.0091 0.0077 0.0078 0.0057 0.0073 0.0088 0.0223 0.0234 0.0274 0.0421 0.0398 0.0964 0.0739 0.1877 0.0540 0.0559 0.0849 0.4521 0.3847 0.1694 0.1806 0.3448 0.4291 0.4296 0.5335 0.7076 0.9754 1.7122 1.7152 1.7192 1.7303 1.7477 1.7861 1.8225 4.3909 4.6050 6.4357 7.3995 7.4290 8.9369 8.9588 8.9595 9.4743 9.4827 9.7461 9.7749 9.7759 0.5160 0.5654 1.0896 2.9592 0.7068 4.6520 2.3930 9.5235 15.4465 13.6409 228.3244 162.0692 295.0470 40.8243 67.9151 138.9499 190.2404 52.2574 42.5697 82.3438 28.6197 59.7948 136.3525 33.6248 44.3772 4.2416 198.3263 116.5092 91.8700 48.9273 275.4142 97.1203 83.5571 26.4228 17.7140 8.7220 12.0369 2.9391 4318.7688 1662.7669 1367.9324 787.5340 1037.8130 44.9808 34.5117 33.7815 93.4316 138.0837 150.1168 108.8991 161.1285 -0.01 -0.13 -0.01 -0.01 -0.12 -0.00 -0.01 -0.10 0.00 -0.24 0.27 0.08 0.31 0.29 -0.11 0.04 -0.16 -0.09 -0.02 -0.06 0.03 0.05 -0.08 0.09 -0.01 -0.10 0.03 0.07 0.02 0.02 -0.08 0.03 0.02 -0.07 -0.21 -0.01 0.21 0.24 0.02 0.21 0.30 0.17 -0.21 0.18 0.02 -0.24 0.17 -0.07 0.04 -0.14 -0.08 0.03 -0.13 -0.09 0.00 -0.13 -0.04 -0.03 0.02 -0.07 -0.08 -0.05 -0.05 -0.06 0.08 -0.08 0.12 -0.32 -0.02 0.06 0.20 -0.20 0.17 0.07 0.09 -0.08 0.15 -0.07 -0.15 0.30 -0.20 -0.14 -0.14 -0.01 -0.08 -0.05 -0.01 -0.04 0.04 -0.01 -0.25 -0.30 -0.06 0.03 0.11 -0.02 0.05 0.12 0.17 0.05 -0.16 0.11 0.02 -0.12 0.32 0.17 0.02 0.06 0.26 -0.05 0.08 0.04 0.02 -0.03 0.02 0.05 -0.19 0.03 0.03 -0.22 0.04 0.00 -0.19 -0.19 -0.03 0.15 0.22 -0.15 0.18 -0.24 0.24 0.25 0.06 -0.02 -0.14 0.12 -0.01 -0.10 0.01 0.01 -0.19 0.05 -0.01 -0.11 0.01 -0.02 -0.07 -0.03 0.07 -0.17 0.20 -0.15 0.18 0.19 -0.13 0.20 -0.17 -0.01 0.14 -0.15 -0.00 0.17 -0.12 0.11 0.18 -0.01 0.00 0.22 -0.01 0.06 -0.08 -0.10 0.02 -0.01 -0.08 -0.03 -0.10 -0.07 0.07 0.10 0.29 0.14 -0.10 0.21 0.00 -0.08 -0.24 -0.01 -0.07 0.00 0.08 0.24 -0.04 0.18 0.16 -0.13 -0.19 -0.15 -0.06 -0.12 -0.13 0.02 0.10 0.19 -0.18 -0.25 -0.17 0.14 -0.06 0.07 0.16 -0.03 0.23 0.25 0.11 -0.08 0.19 0.12 -0.07 -0.17 0.03 -0.06 -0.13 0.05 -0.11 -0.07 0.02 -0.02 -0.14 0.08 -0.05 -0.11 0.07 -0.11 -0.09 0.04 0.01 -0.19 0.12 0.20 -0.01 0.02 0.06 0.36 0.09 -0.02 0.04 -0.21 0.13 0.10 -0.41 0.28 -0.11 0.09 -0.12 -0.10 0.07 -0.08 0.01 -0.14 0.09 -0.13 0.10 -0.11 -0.02 0.01 0.08 -0.02 0.02 0.10 -0.01 -0.03 -0.02 0.16 -0.11 -0.29 0.25 0.06 -0.03 0.18 0.02 0.05 -0.11 0.08 -0.03 0.09 0.02 -0.13 0.05 0.02 -0.05 0.10 -0.00 -0.13 0.06 0.08 0.02 -0.27 0.24 -0.37 -0.11 0.07 -0.00 0.18 -0.10 -0.01 0.19 -0.03 -0.04 -0.08 -0.05 0.12 -0.07 -0.03 0.12 0.14 -0.05 -0.01 -0.37 -0.35 0.03 -0.13 0.05 0.00 0.00 -0.16 0.38 0.02 0.05 0.04 -0.06 0.07 0.07 -0.07 0.05 -0.02 0.01 0.01 -0.03 0.07 0.02 -0.09 -0.05 -0.13 -0.13 -0.04 -0.07 -0.09 -0.04 -0.07 -0.05 0.29 -0.01 -0.25 -0.10 0.02 0.02 -0.24 0.03 0.17 -0.01 0.01 0.08 -0.07 0.28 -0.10 0.03 0.15 -0.02 0.01 0.10 0.00 -0.02 0.03 0.08 -0.04 0.11 -0.03 -0.04 0.02 0.02 -0.02 -0.05 0.03 0.06 0.04 -0.03 -0.21 0.14 0.20 0.02 -0.11 0.09 0.52 -0.31 0.01 -0.04 -0.13 -0.12 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.42 0.10 0.44 -0.03 0.03 -0.05 -0.35 0.03 0.06 -0.02 0.06 -0.02 0.08 -0.13 0.15 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.04 0.05 0.01 -0.00 -0.01 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.03 -0.00 -0.00 0.43 -0.14 -0.32 -0.01 -0.02 0.02 0.32 -0.09 -0.11 0.01 -0.02 -0.03 0.01 -0.02 -0.07 -0.01 -0.02 -0.03 0.01 -0.01 -0.06 0.03 0.03 0.02 0.25 -0.28 0.61 0.03 0.03 0.03 0.05 -0.00 -0.00 0.06 0.01 -0.00 -0.06 -0.06 0.03 -0.03 -0.06 0.07 0.03 0.00 0.01 0.04 0.15 0.09 -0.04 0.04 -0.01 -0.22 0.35 -0.46 0.03 0.03 0.02 0.07 0.01 -0.03 -0.00 -0.00 0.02 -0.10 0.00 0.07 0.02 -0.02 -0.05 0.01 0.05 0.07 0.01 0.03 0.04 0.00 0.03 0.04 0.14 -0.06 -0.19 0.09 -0.07 0.12 -0.55 0.05 -0.00 0.01 -0.05 -0.00 -0.03 -0.02 -0.05 -0.01 -0.04 0.00 -0.01 -0.03 -0.00 0.03 -0.04 -0.03 0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.03 0.08 -0.11 -0.04 -0.02 -0.01 -0.19 0.04 0.11 0.01 0.06 -0.03 0.63 -0.01 -0.32 0.01 0.05 0.04 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.05 -0.04 -0.07 0.19 -0.26 0.48 0.21 -0.07 -0.04 0.00 -0.01 0.01 -0.06 0.12 -0.11 0.01 0.01 0.01 0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.05 -0.04 0.00 -0.01 0.02 -0.09 0.21 -0.31 0.55 -0.02 0.01 0.02 0.21 -0.08 -0.20 -0.03 0.01 0.01 0.17 -0.06 -0.04 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.48 -0.15 -0.46 -0.06 0.08 -0.14 -0.21 0.06 0.05 -0.00 0.02 -0.02 0.05 -0.18 0.12 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.06 0.08 0.02 -0.01 -0.00 0.01 -0.02 0.02 -0.03 -0.04 0.03 0.07 0.40 -0.15 -0.42 0.02 -0.02 -0.00 -0.13 0.03 0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.04 -0.00 -0.01 -0.04 -0.07 -0.00 -0.04 0.09 -0.22 0.38 -0.10 -0.08 0.02 -0.04 0.02 -0.18 0.44 -0.39 0.00 0.01 0.02 -0.01 0.01 0.00 0.05 -0.01 -0.05 -0.05 -0.08 -0.01 0.03 -0.03 0.02 -0.09 0.16 -0.33 -0.03 0.02 0.02 0.31 -0.09 -0.21 -0.04 0.02 0.00 0.28 -0.10 -0.06 -0.01 0.01 0.01 -0.06 0.01 0.02 -0.08 0.02 0.02 -0.08 -0.02 -0.00 0.10 0.07 0.04 -0.13 0.09 -0.13 0.36 -0.17 -0.08 0.01 -0.02 -0.10 0.12 -0.26 0.10 -0.05 -0.04 -0.01 0.00 -0.03 0.05 -0.01 -0.03 -0.08 0.37 0.52 0.16 0.01 0.02 0.00 0.06 -0.11 0.06 0.08 0.06 0.05 -0.04 0.10 0.17 -0.05 -0.02 0.02 0.33 -0.13 -0.08 -0.05 0.01 0.02 0.04 -0.03 0.01 0.04 -0.03 0.02 0.03 -0.03 0.00 -0.15 -0.05 0.07 -0.13 0.09 -0.03 -0.26 0.08 0.05 0.03 -0.02 0.04 -0.16 0.40 -0.31 -0.01 -0.06 -0.07 0.03 -0.07 -0.01 0.05 0.00 -0.01 0.38 0.52 0.11 -0.05 0.05 0.03 0.03 -0.10 0.23 -0.02 -0.00 -0.02 0.09 -0.03 -0.02 0.04 0.01 -0.00 -0.19 0.11 0.02 0.04 -0.04 0.01 -0.10 -0.01 -0.10 -0.15 0.06 0.00 -0.11 -0.00 -0.05 -0.06 -0.00 0.04 -0.00 -0.06 -0.19 -0.28 0.31 0.10 -0.03 -0.03 0.04 -0.07 0.13 -0.08 -0.05 0.01 0.21 0.01 0.06 0.27 -0.03 -0.02 0.02 0.17 0.33 0.31 0.17 -0.10 -0.13 0.22 -0.26 -0.17 0.00 0.00 -0.01 -0.01 0.01 0.04 0.05 0.09 -0.03 -0.22 0.10 0.12 -0.09 -0.02 -0.12 0.08 0.01 -0.08 0.05 0.01 -0.04 0.11 0.07 -0.01 0.04 -0.03 -0.19 -0.12 0.06 -0.09 0.43 -0.07 -0.07 0.01 0.10 0.13 0.14 -0.17 0.37 0.00 -0.05 0.02 0.05 -0.05 0.08 0.01 0.06 0.21 0.21 0.30 0.13 0.01 0.01 0.01 0.01 -0.05 -0.07 -0.11 -0.11 -0.09 -0.21 -0.12 -0.22 -0.06 0.04 0.01 0.33 -0.11 -0.05 0.07 0.02 -0.07 -0.01 -0.26 0.00 0.04 -0.19 0.03 -0.04 -0.20 0.03 0.16 0.28 0.06 0.13 0.03 -0.02 0.27 0.41 -0.01 -0.11 -0.03 -0.02 -0.04 -0.10 0.06 0.12 -0.04 -0.01 0.03 -0.11 -0.06 -0.10 -0.14 0.07 0.06 -0.15 -0.05 -0.06 0.02 0.03 -0.09 0.18 0.16 0.05 0.01 0.05 -0.12 0.01 -0.18 -0.01 0.31 -0.05 0.18 0.14 0.02 -0.04 -0.29 -0.08 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.14 -0.36 -0.08 0.48 0.02 -0.23 0.03 0.01 -0.00 0.01 -0.01 0.02 0.07 -0.07 0.09 0.01 0.02 0.01 -0.16 -0.21 0.00 -0.06 0.17 -0.08 0.03 0.12 0.05 -0.02 -0.04 -0.02 -0.12 0.39 0.31 -0.02 0.02 -0.03 0.23 0.03 0.30 -0.00 0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.03 0.00 -0.01 0.03 0.01 0.00 0.02 -0.01 0.16 0.48 0.11 0.36 0.02 -0.19 -0.05 -0.04 0.01 0.01 0.02 -0.02 -0.08 0.10 -0.12 -0.01 0.02 0.01 -0.14 -0.15 0.01 0.11 -0.22 0.11 0.02 0.13 0.04 -0.01 -0.04 -0.02 -0.08 0.28 0.21 0.01 -0.04 0.03 -0.34 -0.04 -0.38 0.00 -0.04 0.01 -0.03 -0.02 0.00 0.00 0.03 0.01 -0.01 0.04 0.04 0.01 0.09 0.03 -0.02 0.05 0.04 -0.02 -0.00 0.01 -0.01 0.00 0.02 0.07 0.60 0.24 0.02 0.00 -0.00 -0.03 -0.02 -0.02 0.03 -0.03 -0.00 0.01 -0.02 -0.03 0.05 -0.01 -0.04 0.07 -0.04 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.02 -0.03 -0.07 0.06 -0.54 0.41 -0.05 0.02 -0.27 -0.05 -0.22 0.20 0.00 -0.17 0.19 -0.12 -0.16 0.19 -0.07 -0.04 -0.04 0.04 -0.06 0.01 0.05 0.16 0.04 0.29 0.14 -0.06 0.43 0.11 0.05 -0.23 0.13 -0.05 -0.22 0.19 -0.09 0.23 0.14 0.00 -0.20 0.08 -0.07 0.05 -0.03 -0.04 0.08 -0.09 -0.04 -0.06 -0.06 -0.05 -0.09 -0.06 -0.06 -0.00 0.05 -0.01 0.01 -0.03 0.06 -0.05 -0.27 0.02 0.30 -0.03 0.04 0.34 -0.05 0.13 0.32 0.01 -0.06 0.04 0.01 0.02 0.03 -0.04 -0.03 0.10 0.18 0.06 -0.18 -0.08 0.03 -0.28 -0.16 0.01 -0.22 0.11 -0.05 -0.17 0.06 0.05 -0.14 -0.07 -0.03 -0.32 0.30 0.02 0.06 -0.03 -0.05 0.07 -0.08 -0.07 0.04 0.04 0.04 0.09 0.04 0.06 -0.02 0.00 -0.02 0.11 -0.20 0.11 0.20 -0.04 -0.09 0.03 0.02 0.00 -0.04 0.06 0.17 -0.04 -0.12 -0.24 0.04 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.02 0.01 -0.02 -0.03 -0.02 0.46 0.33 0.09 -0.02 0.00 0.02 -0.13 0.18 -0.27 -0.40 0.09 0.31 0.36 -0.18 -0.07 -0.00 -0.00 0.00 -0.00 0.01 0.03 0.01 -0.01 -0.00 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.05 0.03 0.02 0.01 -0.02 -0.03 -0.10 0.02 0.20 0.00 0.16 0.06 -0.02 -0.01 0.01 0.04 -0.01 0.01 0.00 -0.04 -0.01 0.01 0.02 0.02 -0.34 -0.24 -0.06 -0.03 0.01 0.03 -0.18 0.27 -0.39 0.27 -0.08 -0.19 0.52 -0.27 -0.11 -0.00 -0.01 0.01 -0.00 0.01 0.04 -0.00 0.01 0.00 0.00 0.01 0.03 -0.00 0.00 0.01 0.00 0.03 -0.03 0.09 -0.02 -0.04 -0.01 0.01 0.01 -0.27 -0.45 0.03 -0.23 0.44 -0.16 0.02 0.04 0.01 -0.03 0.00 0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.07 0.02 0.02 0.01 0.01 -0.01 -0.03 -0.09 0.03 -0.09 0.12 -0.03 -0.03 0.03 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.03 -0.01 -0.03 -0.01 0.00 -0.00 -0.02 -0.01 0.02 0.62 -0.06 -0.05 0.00 0.00 0.00 0.02 -0.07 -0.14 0.03 -0.01 0.07 0.04 0.08 0.02 0.17 -0.01 -0.08 0.01 0.02 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.02 -0.00 0.54 0.61 0.14 -0.10 0.33 -0.23 0.03 0.02 0.00 -0.02 -0.03 -0.01 -0.06 0.14 0.11 0.00 -0.02 0.01 -0.07 -0.01 -0.07 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.03 0.01 0.09 0.00 -0.00 -0.01 0.06 0.12 0.03 0.05 -0.02 0.12 0.08 0.17 0.04 -0.08 0.00 0.04 -0.01 -0.02 -0.01 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.28 -0.29 -0.09 -0.18 0.66 -0.47 0.01 -0.02 -0.00 0.01 0.01 0.00 0.03 -0.07 -0.05 0.01 -0.03 0.02 -0.13 -0.03 -0.13 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.10 0.00 -0.06 0.01 0.01 -0.02 -0.07 -0.26 -0.16 0.04 -0.20 -0.10 -0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.17 0.05 0.00 0.01 0.01 -0.06 -0.04 -0.01 -0.00 0.01 0.01 -0.11 -0.09 -0.05 0.05 0.02 -0.05 0.06 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.04 0.03 -0.15 0.10 -0.02 0.10 0.86 -0.01 0.01 -0.00 0.18 -0.15 -0.56 0.23 0.08 0.65 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.02 0.13 0.11 -0.00 -0.02 0.01 0.02 -0.14 -0.02 -0.10 -0.07 -0.08 0.11 0.17 -0.07 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.18 -0.01 -0.05 -0.00 -0.03 -0.05 -0.12 0.32 0.54 0.10 0.35 0.51 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.05 0.02 -0.00 -0.01 -0.02 0.11 0.08 0.00 0.01 -0.01 -0.02 0.09 0.00 0.06 -0.07 -0.04 0.08 -0.13 0.05 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.04 0.03 0.08 0.01 0.35 -0.00 0.00 -0.00 0.01 0.08 0.00 -0.03 -0.11 -0.02 0.20 0.48 0.02 0.18 0.02 -0.05 0.13 0.30 0.14 -0.02 0.00 0.01 0.15 0.09 0.06 -0.00 0.00 -0.00 0.00 -0.02 0.04 0.16 -0.07 -0.17 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.04 -0.16 -0.10 -0.04 -0.03 -0.02 0.37 -0.01 0.36 -0.01 -0.04 0.01 0.02 0.23 -0.26 0.12 -0.03 0.01 0.01 -0.00 -0.00 -0.08 -0.05 0.04 0.03 -0.02 0.03 -0.00 -0.01 -0.00 0.57 0.05 -0.17 -0.11 -0.26 -0.13 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.05 -0.09 0.18 -0.00 0.00 0.00 0.12 -0.09 -0.05 -0.05 0.03 0.03 0.12 -0.51 -0.30 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.01 -0.02 -0.20 0.23 -0.04 0.02 -0.03 -0.01 0.00 0.00 0.05 0.08 -0.02 -0.02 -0.02 -0.02 -0.17 -0.40 -0.01 0.25 0.02 -0.07 0.18 0.41 0.20 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 0.05 -0.22 -0.13 0.03 0.03 0.02 -0.31 0.01 -0.30 -0.01 -0.05 0.01 0.02 0.32 -0.36 0.07 -0.03 0.03 0.00 0.01 -0.00 -0.15 0.03 0.09 0.04 -0.28 0.06 -0.07 -0.16 -0.00 -0.15 -0.01 0.04 -0.02 -0.04 -0.02 -0.05 -0.00 0.01 0.33 0.19 0.13 -0.03 0.03 -0.02 0.14 -0.21 0.36 0.37 -0.12 -0.34 0.24 -0.20 -0.10 0.01 -0.01 -0.01 -0.03 0.13 0.08 0.01 0.01 0.01 -0.12 0.00 -0.12 0.00 0.01 -0.00 -0.00 -0.03 0.03 0.17 0.00 -0.05 0.01 0.00 0.00 -0.12 -0.10 0.04 0.08 0.04 0.05 0.03 0.08 0.00 -0.09 -0.01 0.02 0.06 0.14 0.07 0.04 0.00 -0.01 -0.29 -0.16 -0.11 -0.03 0.03 -0.02 0.17 -0.26 0.47 -0.32 0.11 0.29 0.34 -0.27 -0.13 0.01 -0.00 -0.01 -0.02 0.07 0.04 -0.00 -0.01 -0.00 0.06 -0.00 0.06 -0.00 -0.02 0.00 0.01 0.12 -0.13 -0.16 0.01 -0.03 -0.04 0.00 0.00 0.12 0.44 -0.01 0.03 -0.44 -0.06 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.03 -0.06 -0.03 0.02 0.01 -0.00 -0.21 -0.13 -0.06 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.18 0.07 0.16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.07 0.07 0.67 -0.06 0.04 -0.00 -0.04 0.01 0.43 0.41 -0.29 -0.34 0.48 -0.24 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.07 0.03 0.03 -0.02 0.01 -0.00 0.04 -0.10 0.16 0.06 -0.03 -0.05 0.18 -0.12 -0.05 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.05 0.04 -0.01 -0.05 0.21 -0.09 0.01 -0.01 0.61 -0.29 0.32 0.57 0.13 -0.24 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.02 -0.00 -0.00 0.00 0.00 0.07 -0.05 0.01 0.07 0.03 -0.00 0.05 -0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.01 0.00 -0.01 -0.04 0.04 -0.49 0.31 -0.28 0.65 0.24 -0.30 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.01 0.06 0.02 -0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.09 0.01 -0.01 -0.06 0.00 0.09 -0.04 0.03 -0.09 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 0.02 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.09 0.98 -0.09 0.01 -0.00 0.00 -0.05 0.03 -0.03 -0.05 -0.01 0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.02 0.02 0.51 -0.36 -0.42 0.41 0.36 0.35 -0.00 -0.02 0.07 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 -0.02 0.02 -0.04 -0.01 0.02 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.03 -0.02 -0.02 0.03 -0.03 -0.06 0.03 -0.02 -0.02 -0.43 0.31 0.36 0.48 0.42 0.41 0.00 0.01 -0.06 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 -0.01 0.05 -0.29 0.66 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 0.05 -0.01 -0.26 -0.44 -0.47 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.38 -0.21 0.44 -0.04 -0.30 -0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.01 0.01 0.31 0.13 -0.04 -0.03 -0.02 -0.02 0.10 0.60 -0.13 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.21 0.11 -0.24 -0.07 -0.55 -0.26 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 0.01 0.01 0.01 0.01 -0.00 0.01 -0.02 -0.03 0.02 0.02 0.58 0.23 -0.08 0.02 0.01 0.01 -0.05 -0.33 0.07 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.06 -0.05 -0.10 0.00 0.02 -0.06 -0.06 0.05 0.02 -0.01 -0.00 -0.00 0.05 -0.31 0.93 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.05 -0.47 0.43 0.75 0.00 0.00 -0.01 -0.01 0.01 0.00 0.07 0.04 0.03 0.01 -0.04 0.12 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.31 0.62 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.07 0.27 0.48 0.46 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.42 0.20 -0.48 -0.01 -0.21 -0.10 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.21 -0.07 0.03 0.02 -0.05 0.04 0.13 0.64 -0.12 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.15 0.07 -0.17 0.04 0.61 0.29 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.01 0.62 0.21 -0.10 0.01 -0.02 0.01 0.05 0.22 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 109.07121 1294.64221 2809.86063 3760.30457 1.0 7.0E-4 -9.0E-5 -7.0E-4 1.0 0.00212 9.0E-5 -0.00212 1.0 asymmetric 1 0.06690 0.03082 0.02303 1.39401 0.64229 0.47995 411114.3 21.16 26.24 49.32 70.49 89.73 96.94 105.71 133.52 139.60 154.76 259.62 266.85 290.18 311.12 322.55 332.38 339.86 404.11 416.37 417.05 502.79 546.41 570.70 746.50 767.98 1086.52 1198.10 1200.47 1340.39 1546.76 1787.09 2351.56 2352.54 2354.96 2369.55 2382.34 2453.41 2474.38 3689.52 3902.92 4609.89 4944.52 4953.61 5483.54 5490.01 5490.18 5583.23 5585.59 5619.88 5629.12 5629.39 0.156585 0.174419 0.175363 0.107602 -459.052705 -459.034871 -459.033927 -459.101688 109.449 53.620 142.615 0.000 0.000 0.000 0.889 2.981 39.977 0.889 2.981 30.993 107.672 47.658 71.645 1 0.593 1.986 7.245 2 0.593 1.986 6.817 3 0.594 1.983 5.565 4 0.595 1.978 4.858 5 0.597 1.972 4.381 6 0.598 1.970 4.228 7 0.599 1.967 4.058 8 0.602 1.954 3.600 9 0.603 1.951 3.513 10 0.606 1.943 3.312 11 0.629 1.866 2.324 12 0.632 1.860 2.273 13 0.639 1.837 2.118 14 0.645 1.816 1.990 15 0.649 1.804 1.925 16 0.653 1.794 1.871 17 0.655 1.785 1.831 18 0.681 1.709 1.528 19 0.686 1.693 1.478 20 0.686 1.693 1.475 21 0.727 1.576 1.169 22 0.750 1.513 1.040 23 0.763 1.477 0.975 24 0.874 1.208 0.613 25 0.889 1.175 0.579 0.320994e-49 -49.493503 -113.963001 0.339322e+23 22.530612 51.878651 0.541507e-63 -63.266396 -145.676260 1 0.140895e+02 1.148897 2.645432 2 0.113578e+02 1.055296 2.429908 3 0.603851e+01 0.780930 1.798157 4 0.422010e+01 0.625323 1.439859 5 0.331030e+01 0.519867 1.197038 6 0.306197e+01 0.486001 1.119060 7 0.280575e+01 0.448049 1.031672 8 0.221446e+01 0.345268 0.795008 9 0.211639e+01 0.325595 0.749711 10 0.190505e+01 0.279906 0.644508 11 0.111293e+01 0.046469 0.106998 12 0.108084e+01 0.033760 0.077734 13 0.988005e+00 -0.005241 -0.012067 14 0.916171e+00 -0.038023 -0.087552 15 0.880773e+00 -0.055136 -0.126956 16 0.852201e+00 -0.069458 -0.159933 17 0.831527e+00 -0.080124 -0.184492 18 0.684203e+00 -0.164815 -0.379500 19 0.661039e+00 -0.179773 -0.413943 20 0.659777e+00 -0.180603 -0.415854 21 0.528147e+00 -0.277245 -0.638381 22 0.476165e+00 -0.322242 -0.741991 23 0.450440e+00 -0.346363 -0.797531 24 0.311435e+00 -0.506633 -1.166566 25 0.298566e+00 -0.524960 -1.208765 0.572425e+09 8.757718 20.165391 1 0.145984e+02 1.164305 2.680912 2 0.118688e+02 1.074408 2.473916 3 0.655918e+01 0.816849 1.880865 4 0.474962e+01 0.676659 1.558064 5 0.384784e+01 0.585218 1.347513 6 0.360253e+01 0.556607 1.281636 7 0.334995e+01 0.525039 1.208947 8 0.277020e+01 0.442512 1.018921 9 0.267465e+01 0.427267 0.983818 10 0.246957e+01 0.392622 0.904045 11 0.172009e+01 0.235551 0.542376 12 0.169088e+01 0.228114 0.525252 13 0.160732e+01 0.206102 0.474567 14 0.154373e+01 0.188571 0.434201 15 0.151280e+01 0.179781 0.413961 16 0.148805e+01 0.172618 0.397468 17 0.147028e+01 0.167399 0.385451 18 0.134743e+01 0.129506 0.298197 19 0.132884e+01 0.123472 0.284305 20 0.132783e+01 0.123143 0.283547 21 0.122728e+01 0.088944 0.204802 22 0.119046e+01 0.075714 0.174339 23 0.117298e+01 0.069289 0.159544 24 0.108906e+01 0.037052 0.085315 25 0.108236e+01 0.034371 0.079142 0.100000e+01 0.000000 0.000000 0.447733e+08 7.651019 17.617123 0.132396e+07 6.121874 14.096137 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0221 0.4967 -0.4030 0.6400 19.8010 -1.4013 -28.1824 1.2522 0.0920 1.2315 23.0619 1.8596 -24.9215 1.2522 0.0920 1.2315 -1.7985 56.0013 6.6763 11.1646 -107.0024 -45.4380 -4.1893 4.4636 -26.2342 -0.2438 -345.8668 -180.9063 -101.2008 9.5217 7.5185 81.3480 -17.0692 15.2622 -14.7692 -131.1988 -190.2275 -87.7756 115.8557 -19.0898 -15.9411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092897 2.763E-9 2.667E-6 0.1565852 0.1744188 -459.0348709 -459.0339267 -459.1016875 15.6764182,1.2536549,-16.9300731,4.0889389,4.9208103,-3.6608819 C01 [X(H13O6)] -0.081814 0.209164 0.1138106 -1.3314739 -0.059102 -0.0504485 -0.0867115 -1.1356704 -0.121918 -0.0397861 -0.1592629 -0.5045448 0.7577133 0.6018459 0.2354472 0.6326366 0.9724961 0.2602657 0.3089378 0.3371856 0.4203209 1.5837943 -0.1333778 -0.1238267 -0.1405628 0.2549391 0.0105226 -0.2281926 0.0197522 0.3077353 0.3058804 0.0179221 -0.0762431 0.0354621 0.3213249 0.0077446 -0.0681247 -0.008315 0.3062668 0.2890105 -0.0383447 0.0391435 -0.0179543 0.3139321 0.0611311 0.0243318 0.061648 0.3296137 0.3514043 0.06482 0.0008881 0.0547651 0.28211 -0.0047753 -0.0124065 0.0196484 0.3336825 -1.1458526 0.1403553 -0.1589075 0.156779 -0.6366568 0.0025141 -0.1222951 0.0137488 -0.7090544 0.2337023 -0.0111512 0.0244368 0.0039322 0.352653 0.0311937 -0.0121718 0.0250451 0.3360302 -0.9383203 -0.3124552 0.006512 -0.3156825 -0.8715554 0.0791305 -0.0000424 0.0387914 -0.6776498 0.6159982 0.2475369 -0.2453632 0.2303598 0.4844496 -0.2278324 -0.3086543 -0.2864696 0.4926649 0.6002287 -0.137803 0.3398707 -0.1688467 0.3701239 -0.125626 0.4234038 -0.1353867 0.6219521 0.3211846 -0.0557511 0.0058958 -0.0425664 0.2705162 -0.0530594 0.0205239 -0.0188524 0.3304558 -0.6140565 -0.0790349 0.0533373 -0.0785687 -0.6520102 -0.0281148 0.0738866 -0.0083811 -0.668247 0.2796219 -0.0215113 0.0263628 -0.0404908 0.3228016 0.0540908 0.0408923 0.0541686 0.3345493 -0.7030067 0.0015633 -0.0109146 0.0083981 -0.5552332 0.065978 -0.0389411 0.0693943 -0.6756281 0.3060292 0.0435669 -0.0639808 0.0265048 0.3177522 -0.0021085 -0.071675 0.0133693 0.3119114 -0.6458156 0.0155349 0.0166723 0.0324859 -0.8201329 0.0175422 0.0120986 0.0299892 -0.5269278 0.3502079 0.0589016 -0.0186882 0.0581006 0.2811973 0.0005105 -0.0043054 -0.0248096 0.3333088 0.3837499 -0.3435156 -0.000194 -0.3480406 1.126963 -0.0271894 0.0025202 -0.0412634 0.3035602 52.6657013|0.645265|49.3293641|1.3546046|-1.1356012|44.0452756 0.000000262 -0.000004081 0.000003128 0.000003893 0.000004499 -0.000000737 -0.000005187 0.000000522 -0.000000909 -0.000002363 0.000000387 -0.000002546 -0.000002143 -0.000000929 -0.000000241 0.000000122 -0.000002373 0.000000232 -0.000001082 -0.000000984 -0.000001119 0.000001209 -0.000000226 0.000001411 -0.000001837 -0.000001793 0.000002094 -0.000000224 -0.000003856 0.000000116 0.000002123 0.000000966 -0.000000592 0.000000572 0.000001278 0.000001158 0.000002461 0.000008667 -0.000005726 -0.000000227 -0.000004706 0.000003778 0.000004119 -0.000002269 0.000003662 -0.000002229 0.000001627 -0.000001913 -0.000000719 0.000006261 0.000000395 0.000000765 -0.000002826 -0.000000238 0.000000483 -0.000000163 -0.000001955 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1909,.6222,.0216;-.7912,-.1011,-.403;.8069,.5364,-.2187;4.4878,.1995,1.978;-3.1685,-3.3184,1.1081;-1.2817,3.6262,.5243;2.2398,.3461,-.5281;2.7003,.744,-1.2731;-1.7095,-1.1028,-.9762;-2.3093,-1.6537,-.4223;2.9104,.0982,.1491;-1.5505,-1.5715,-1.8012;-3.3839,-2.5869,.52;-4.3443,-2.5163,.5034;4.0823,-.3566,1.3044;4.5244,-1.2113,1.3459;-1.0879,3.0644,-.2343;-1.5044,3.47,-1.0026;-.5473,1.5459,-.1045; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1909,.6222,.0216;-.7912,-.1011,-.403;.8069,.5364,-.2187;4.4878,.1995,1.978;-3.1685,-3.3184,1.1081;-1.2817,3.6262,.5243;2.2398,.3461,-.5281;2.7003,.744,-1.2731;-1.7095,-1.1028,-.9762;-2.3093,-1.6537,-.4223;2.9104,.0982,.1491;-1.5505,-1.5715,-1.8012;-3.3839,-2.5869,.52;-4.3443,-2.5163,.5034;4.0823,-.3566,1.3044;4.5244,-1.2113,1.3459;-1.0879,3.0644,-.2343;-1.5044,3.47,-1.0026;-.5473,1.5459,-.1045; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF85 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 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 216 A 210 A 210 320 216 30 30 265.4626185148 19 19 19 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) -0.0108631437 0.000000 1.031425 0.000000 1.029857 1.730393 0.000000 5.088913 5.798921 4.299815 0.000000 5.057268 4.276244 5.694239 8.470683 0.000000 3.235210 3.872168 3.802768 6.866139 7.220040 0.000000 2.507310 3.066344 1.478252 3.369886 6.734720 4.926233 0.000000 3.170135 3.696169 2.177125 3.749891 7.524422 5.233926 0.961936 0.000000 2.505490 1.474876 3.097296 6.987896 3.373761 4.979757 4.230511 4.790124 0.000000 3.140826 2.171552 3.814304 7.442922 2.419058 5.461694 4.970392 5.618618 0.984900 0.000000 3.147839 3.747821 2.179931 2.417332 7.038926 5.491970 0.984822 1.576053 4.904324 5.535425 0.000000 3.159657 2.166460 3.536262 7.340335 3.759486 5.700562 4.434458 4.869289 0.962055 1.575949 5.146973 0.000000 4.554384 3.708516 5.278588 8.476672 0.963021 6.559139 6.428611 7.164312 2.691586 1.706902 6.853125 3.127277 0.000000 5.228170 4.390838 6.031220 9.357201 1.546473 6.863717 7.253155 7.963181 3.336078 2.396331 7.719597 3.742852 0.963185 0.000000 4.567708 5.170210 3.720958 0.963062 7.834904 6.726386 2.691988 3.124851 6.269221 6.746596 1.707280 6.545926 7.831579 8.735794 0.000000 5.229690 5.704931 4.395710 1.546360 7.979846 7.601825 3.340201 3.742952 6.653246 7.072596 2.398325 6.851156 8.069415 9.003735 0.963160 0.000000 2.614189 3.183838 3.159230 6.647612 6.846257 0.963741 4.306795 4.562130 4.278066 4.877264 4.993138 4.915305 6.146350 6.503269 6.387595 7.230211 0.000000 3.299081 3.690704 3.816067 7.448990 7.301193 1.550961 4.899245 5.018292 4.577458 5.218947 5.673270 5.104567 6.522052 6.794795 7.153759 7.986006 0.963482 0.000000 0.998034 1.691553 1.692891 5.612691 5.657128 2.293998 3.063797 3.543363 3.020973 3.666535 3.757110 3.688298 5.051386 5.593620 5.199770 5.952128 1.617023 2.329125 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0012,.6387,-.1347;.8181,.1927,.3098;-.9042,.3538,.265;-4.549,-1.3431,-1.2595;3.8298,-2.5557,-.9794;.1598,3.6539,-1.2966;-2.1894,-.1259,.8158;-2.6647,.2853,1.544;2.0311,-.4057,.8979;2.7012,-.8876,.3606;-2.8296,-.6679,.2997;2.0922,-.7216,1.8046;3.8919,-1.6898,-.5626;4.7916,-1.3765,-.704;-3.9395,-1.6295,-.5711;-4.129,-2.5582,-.4002;.2067,3.2276,-.4336;.5696,3.8729,.1831;.0983,1.6282,-.2218; 1.3940077 0.6422885 0.4799455 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289682793 -459.209289683 1 4.577446245641e+02 -1.607874196880e+03 4.254685272618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT21.600S Tue Jul 18 19:15:06 2023 -19.31392 -19.29330 -19.27234 -19.27224 -19.27125 -19.27124 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73239 -0.73050 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53694 -0.52025 -0.51403 -0.48519 -0.46990 -0.46939 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01805 -0.01598 -0.01327 -0.00755 -0.00204 0.02362 0.02581 0.02978 0.03741 0.04285 0.05504 0.05797 0.06409 0.07946 0.09119 0.09538 0.10382 0.10852 0.11247 0.12770 0.13856 0.14984 0.15479 0.16067 0.17184 0.17661 0.18967 0.19741 0.20567 0.24506 0.35049 0.36027 0.36285 0.36840 0.37225 0.37976 0.38163 0.38407 0.44226 0.44432 0.46408 0.48917 0.51852 0.75378 0.78088 0.78325 0.78826 0.79350 0.82179 0.83710 0.83964 0.85274 0.86511 0.86564 0.86853 0.88514 0.89382 0.91451 0.92639 0.94697 0.95295 1.09587 1.09971 1.10437 1.12016 1.12028 1.14280 1.15360 1.15403 1.19637 1.21943 1.22516 1.24818 1.26064 1.26601 1.31644 1.32426 1.34794 1.36100 1.38150 1.39810 1.40746 1.45994 1.47606 1.49035 1.53186 1.56004 1.57466 1.59515 1.60151 1.79743 1.80470 1.82933 1.84346 1.84479 1.89364 1.89785 1.90281 1.93509 1.94766 1.96692 2.14713 2.15673 2.21131 2.21893 2.22738 2.23880 2.25971 2.26297 2.33026 2.33615 2.42186 2.42385 2.42522 2.55285 2.58156 2.58889 2.62100 2.62304 2.93147 2.93274 2.93319 2.97697 2.98361 2.99793 2.99989 3.00003 3.01321 3.01450 3.12135 3.13082 3.15435 3.16670 3.17601 3.18685 3.19869 3.53010 3.55045 3.55227 3.56960 3.57978 3.60203 3.70034 3.71694 3.71851 3.72592 3.73744 3.74461 3.75949 4.78010 4.79427 4.79519 4.80748 4.82288 4.86726 5.17347 5.17588 5.21532 5.21987 5.26924 5.46475 5.48098 5.48235 5.53814 5.54254 5.66681 5.74479 49.68520 49.71342 49.71702 49.74261 49.76963 49.78388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714874 0.538473 0.542682 0.311937 0.311951 0.318582 -0.743961 0.309798 -0.739808 0.487932 0.488147 0.308815 -0.623049 0.309455 -0.623049 0.309480 -0.624788 0.317939 0.514337 1.00000 0.0221 0.4967 -0.4030 0.6400 19.8009 -1.4013 -28.1824 1.2522 0.0920 1.2315 23.0619 1.8596 -24.9215 1.2522 0.0920 1.2315 -1.7985 56.0012 6.6763 11.1646 -107.0024 -45.4380 -4.1893 4.4636 -26.2342 -0.2439 -345.8670 -180.9066 -101.2008 9.5218 7.5186 81.3480 -17.0692 15.2623 -14.7691 -131.1988 -190.2276 -87.7756 115.8557 -19.0898 -15.9411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=3.923e-09 Dipole=-0.0818139,0.2091637,0.1138113 Quadrupole=15.6764157,1.2536535,-16.9300691,4.0889392,4.9208118,-3.6608802 PG=C01 [X(H13O6)] 0 -0.1908754156 0.6222485503 0.0215523724 0 -0.7911613385 -0.1011315788 -0.4029652523 0 0.8068953896 0.5364437448 -0.2186501862 0 4.4878489304 0.1994689093 1.9780374777 0 -3.1685374412 -3.3184128585 1.1081415312 0 -1.2817153426 3.6262270777 0.5243086392 0 2.2398042122 0.3461310785 -0.5281385632 0 2.7002922117 0.7440420758 -1.2730802905 0 -1.7095178114 -1.1027734215 -0.9761969531 0 -2.3092732455 -1.6537423407 -0.4223420165 0 2.9104103361 0.0981881281 0.1491243966 0 -1.5505166241 -1.5714983668 -1.8011602652 0 -3.3838720256 -2.5869226165 0.5199562068 0 -4.344321303 -2.5162985371 0.5033893948 0 4.0823167292 -0.3566009992 1.3043768402 0 4.524412879 -1.2112976109 1.3458733461 0 -1.0878643282 3.0643622858 -0.2343263115 0 -1.5043729624 3.4700092281 -1.0026159485 0 -0.5472839058 1.545918127 -0.1044628823 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1909,.6222,.0216;-.7912,-.1011,-.403;.8069,.5364,-.2187;4.4878,.1995,1.978;-3.1685,-3.3184,1.1081;-1.2817,3.6262,.5243;2.2398,.3461,-.5281;2.7003,.744,-1.2731;-1.7095,-1.1028,-.9762;-2.3093,-1.6537,-.4223;2.9104,.0982,.1491;-1.5505,-1.5715,-1.8012;-3.3839,-2.5869,.52;-4.3443,-2.5163,.5034;4.0823,-.3566,1.3044;4.5244,-1.2113,1.3459;-1.0879,3.0644,-.2343;-1.5044,3.47,-1.0026;-.5473,1.5459,-.1045; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF85 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 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 216 A 210 A 210 320 216 30 30 265.4626185148 19 19 19 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) -0.0108631437 0.000000 1.031425 0.000000 1.029857 1.730393 0.000000 5.088913 5.798921 4.299815 0.000000 5.057268 4.276244 5.694239 8.470683 0.000000 3.235210 3.872168 3.802768 6.866139 7.220040 0.000000 2.507310 3.066344 1.478252 3.369886 6.734720 4.926233 0.000000 3.170135 3.696169 2.177125 3.749891 7.524422 5.233926 0.961936 0.000000 2.505490 1.474876 3.097296 6.987896 3.373761 4.979757 4.230511 4.790124 0.000000 3.140826 2.171552 3.814304 7.442922 2.419058 5.461694 4.970392 5.618618 0.984900 0.000000 3.147839 3.747821 2.179931 2.417332 7.038926 5.491970 0.984822 1.576053 4.904324 5.535425 0.000000 3.159657 2.166460 3.536262 7.340335 3.759486 5.700562 4.434458 4.869289 0.962055 1.575949 5.146973 0.000000 4.554384 3.708516 5.278588 8.476672 0.963021 6.559139 6.428611 7.164312 2.691586 1.706902 6.853125 3.127277 0.000000 5.228170 4.390838 6.031220 9.357201 1.546473 6.863717 7.253155 7.963181 3.336078 2.396331 7.719597 3.742852 0.963185 0.000000 4.567708 5.170210 3.720958 0.963062 7.834904 6.726386 2.691988 3.124851 6.269221 6.746596 1.707280 6.545926 7.831579 8.735794 0.000000 5.229690 5.704931 4.395710 1.546360 7.979846 7.601825 3.340201 3.742952 6.653246 7.072596 2.398325 6.851156 8.069415 9.003735 0.963160 0.000000 2.614189 3.183838 3.159230 6.647612 6.846257 0.963741 4.306795 4.562130 4.278066 4.877264 4.993138 4.915305 6.146350 6.503269 6.387595 7.230211 0.000000 3.299081 3.690704 3.816067 7.448990 7.301193 1.550961 4.899245 5.018292 4.577458 5.218947 5.673270 5.104567 6.522052 6.794795 7.153759 7.986006 0.963482 0.000000 0.998034 1.691553 1.692891 5.612691 5.657128 2.293998 3.063797 3.543363 3.020973 3.666535 3.757110 3.688298 5.051386 5.593620 5.199770 5.952128 1.617023 2.329125 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0012,.6387,-.1347;.8181,.1927,.3098;-.9042,.3538,.265;-4.549,-1.3431,-1.2595;3.8298,-2.5557,-.9794;.1598,3.6539,-1.2966;-2.1894,-.1259,.8158;-2.6647,.2853,1.544;2.0311,-.4057,.8979;2.7012,-.8876,.3606;-2.8296,-.6679,.2997;2.0922,-.7216,1.8046;3.8919,-1.6898,-.5626;4.7916,-1.3765,-.704;-3.9395,-1.6295,-.5711;-4.129,-2.5582,-.4002;.2067,3.2276,-.4336;.5696,3.8729,.1831;.0983,1.6282,-.2218; 1.3940077 0.6422885 0.4799455 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289682792 -459.209289683 1 4.577446245641e+02 -1.607874196880e+03 4.254685272618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT157.600S Tue Jul 18 19:15:28 2023 -19.31392 -19.29330 -19.27234 -19.27224 -19.27125 -19.27124 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73239 -0.73050 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53694 -0.52025 -0.51403 -0.48519 -0.46990 -0.46939 -0.46378 -0.46368 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01805 -0.01598 -0.01327 -0.00755 -0.00204 0.02362 0.02581 0.02978 0.03741 0.04285 0.05504 0.05797 0.06409 0.07946 0.09119 0.09538 0.10382 0.10852 0.11247 0.12770 0.13856 0.14984 0.15479 0.16067 0.17184 0.17661 0.18967 0.19741 0.20567 0.24506 0.35049 0.36027 0.36285 0.36840 0.37225 0.37976 0.38163 0.38407 0.44226 0.44432 0.46408 0.48917 0.51852 0.75378 0.78088 0.78325 0.78826 0.79350 0.82179 0.83710 0.83964 0.85274 0.86511 0.86564 0.86853 0.88514 0.89382 0.91451 0.92639 0.94697 0.95295 1.09587 1.09971 1.10437 1.12016 1.12028 1.14280 1.15360 1.15403 1.19637 1.21943 1.22516 1.24818 1.26064 1.26601 1.31644 1.32426 1.34794 1.36100 1.38150 1.39810 1.40746 1.45994 1.47606 1.49035 1.53186 1.56004 1.57466 1.59515 1.60151 1.79743 1.80470 1.82933 1.84346 1.84479 1.89364 1.89785 1.90281 1.93509 1.94766 1.96692 2.14713 2.15673 2.21131 2.21893 2.22738 2.23880 2.25971 2.26297 2.33026 2.33615 2.42186 2.42385 2.42522 2.55285 2.58156 2.58889 2.62100 2.62304 2.93147 2.93274 2.93319 2.97697 2.98361 2.99793 2.99989 3.00003 3.01321 3.01450 3.12135 3.13082 3.15435 3.16670 3.17601 3.18685 3.19869 3.53010 3.55045 3.55227 3.56960 3.57978 3.60203 3.70034 3.71694 3.71851 3.72592 3.73744 3.74461 3.75949 4.78010 4.79427 4.79519 4.80748 4.82288 4.86726 5.17347 5.17588 5.21532 5.21987 5.26924 5.46475 5.48098 5.48235 5.53814 5.54254 5.66681 5.74479 49.68520 49.71342 49.71702 49.74261 49.76963 49.78388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714874 0.538473 0.542682 0.311937 0.311951 0.318582 -0.743961 0.309798 -0.739808 0.487932 0.488147 0.308815 -0.623049 0.309455 -0.623049 0.309480 -0.624788 0.317939 0.514337 1.00000 0.0221 0.4967 -0.4030 0.6400 19.8009 -1.4013 -28.1824 1.2522 0.0920 1.2315 23.0619 1.8596 -24.9215 1.2522 0.0920 1.2315 -1.7985 56.0012 6.6763 11.1646 -107.0024 -45.4380 -4.1893 4.4636 -26.2342 -0.2439 -345.8670 -180.9066 -101.2008 9.5218 7.5186 81.3480 -17.0692 15.2623 -14.7691 -131.1988 -190.2276 -87.7756 115.8557 -19.0898 -15.9411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=3.923e-09 Dipole=-0.0818139,0.2091637,0.1138113 Quadrupole=15.6764157,1.2536535,-16.9300691,4.0889392,4.9208118,-3.6608802 PG=C01 [X(H13O6)] 0 -0.1908754156 0.6222485503 0.0215523724 0 -0.7911613385 -0.1011315788 -0.4029652523 0 0.8068953896 0.5364437448 -0.2186501862 0 4.4878489304 0.1994689093 1.9780374777 0 -3.1685374412 -3.3184128585 1.1081415312 0 -1.2817153426 3.6262270777 0.5243086392 0 2.2398042122 0.3461310785 -0.5281385632 0 2.7002922117 0.7440420758 -1.2730802905 0 -1.7095178114 -1.1027734215 -0.9761969531 0 -2.3092732455 -1.6537423407 -0.4223420165 0 2.9104103361 0.0981881281 0.1491243966 0 -1.5505166241 -1.5714983668 -1.8011602652 0 -3.3838720256 -2.5869226165 0.5199562068 0 -4.344321303 -2.5162985371 0.5033893948 0 4.0823167292 -0.3566009992 1.3043768402 0 4.524412879 -1.2112976109 1.3458733461 0 -1.0878643282 3.0643622858 -0.2343263115 0 -1.5043729624 3.4700092281 -1.0026159485 0 -0.5472839058 1.545918127 -0.1044628823 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1909,.6222,.0216;-.7912,-.1011,-.403;.8069,.5364,-.2187;4.4878,.1995,1.978;-3.1685,-3.3184,1.1081;-1.2817,3.6262,.5243;2.2398,.3461,-.5281;2.7003,.744,-1.2731;-1.7095,-1.1028,-.9762;-2.3093,-1.6537,-.4223;2.9104,.0982,.1491;-1.5505,-1.5715,-1.8012;-3.3839,-2.5869,.52;-4.3443,-2.5163,.5034;4.0823,-.3566,1.3044;4.5244,-1.2113,1.3459;-1.0879,3.0644,-.2343;-1.5044,3.47,-1.0026;-.5473,1.5459,-.1045; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF85 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 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 387 A 351 A 351 491 387 30 30 265.4626185148 19 19 19 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) -0.0108631437 0.000000 1.031425 0.000000 1.029857 1.730393 0.000000 5.088913 5.798921 4.299815 0.000000 5.057268 4.276244 5.694239 8.470683 0.000000 3.235210 3.872168 3.802768 6.866139 7.220040 0.000000 2.507310 3.066344 1.478252 3.369886 6.734720 4.926233 0.000000 3.170135 3.696169 2.177125 3.749891 7.524422 5.233926 0.961936 0.000000 2.505490 1.474876 3.097296 6.987896 3.373761 4.979757 4.230511 4.790124 0.000000 3.140826 2.171552 3.814304 7.442922 2.419058 5.461694 4.970392 5.618618 0.984900 0.000000 3.147839 3.747821 2.179931 2.417332 7.038926 5.491970 0.984822 1.576053 4.904324 5.535425 0.000000 3.159657 2.166460 3.536262 7.340335 3.759486 5.700562 4.434458 4.869289 0.962055 1.575949 5.146973 0.000000 4.554384 3.708516 5.278588 8.476672 0.963021 6.559139 6.428611 7.164312 2.691586 1.706902 6.853125 3.127277 0.000000 5.228170 4.390838 6.031220 9.357201 1.546473 6.863717 7.253155 7.963181 3.336078 2.396331 7.719597 3.742852 0.963185 0.000000 4.567708 5.170210 3.720958 0.963062 7.834904 6.726386 2.691988 3.124851 6.269221 6.746596 1.707280 6.545926 7.831579 8.735794 0.000000 5.229690 5.704931 4.395710 1.546360 7.979846 7.601825 3.340201 3.742952 6.653246 7.072596 2.398325 6.851156 8.069415 9.003735 0.963160 0.000000 2.614189 3.183838 3.159230 6.647612 6.846257 0.963741 4.306795 4.562130 4.278066 4.877264 4.993138 4.915305 6.146350 6.503269 6.387595 7.230211 0.000000 3.299081 3.690704 3.816067 7.448990 7.301193 1.550961 4.899245 5.018292 4.577458 5.218947 5.673270 5.104567 6.522052 6.794795 7.153759 7.986006 0.963482 0.000000 0.998034 1.691553 1.692891 5.612691 5.657128 2.293998 3.063797 3.543363 3.020973 3.666535 3.757110 3.688298 5.051386 5.593620 5.199770 5.952128 1.617023 2.329125 0.000000 H13O6(1+) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0012,.6387,-.1347;.8181,.1927,.3098;-.9042,.3538,.265;-4.549,-1.3431,-1.2595;3.8298,-2.5557,-.9794;.1598,3.6539,-1.2966;-2.1894,-.1259,.8158;-2.6647,.2853,1.544;2.0311,-.4057,.8979;2.7012,-.8876,.3606;-2.8296,-.6679,.2997;2.0922,-.7216,1.8046;3.8919,-1.6898,-.5626;4.7916,-1.3765,-.704;-3.9395,-1.6295,-.5711;-4.129,-2.5582,-.4002;.2067,3.2276,-.4336;.5696,3.8729,.1831;.0983,1.6282,-.2218; 1.3940077 0.6422885 0.4799455 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= 351 RedAO= T EigKep= 4.69D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214950187510 -459.227381760462 -0.012431572952 -459.227426793738 -0.000045033276 -459.227458267921 -0.000031474184 -459.227466397826 -0.000008129905 -459.227466492917 -0.000000095090 -459.227466522186 -0.000000029270 -459.227466522656 -0.000000000470 -459.227466522665 -0.000000000010 -459.227466523 9 4.577002127210e+02 -1.607847182203e+03 4.254677475885e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT339.800S Tue Jul 18 19:16:11 2023 -19.31500 -19.29342 -19.27220 -19.27214 -19.27212 -19.27206 -1.21974 -1.18000 -1.16698 -1.16447 -1.15380 -1.15128 -0.73264 -0.73079 -0.70211 -0.68866 -0.68825 -0.68098 -0.68091 -0.59360 -0.56300 -0.56078 -0.53790 -0.52077 -0.51573 -0.48646 -0.47177 -0.47117 -0.46474 -0.46466 -0.12613 -0.10561 -0.10523 -0.07795 -0.06573 -0.03373 -0.02404 -0.01990 -0.01766 -0.01372 -0.00857 -0.00289 0.02225 0.02464 0.02919 0.03624 0.04057 0.05229 0.05541 0.06223 0.07821 0.08985 0.09248 0.09972 0.10634 0.10848 0.12295 0.13323 0.14535 0.14634 0.15587 0.16581 0.17236 0.18392 0.19111 0.20036 0.23928 0.33612 0.34368 0.34854 0.35021 0.35411 0.36395 0.36661 0.36714 0.41566 0.42081 0.43404 0.45663 0.46192 0.47542 0.49192 0.49458 0.49840 0.50035 0.51190 0.53695 0.53749 0.57438 0.58392 0.60257 0.60954 0.61559 0.62083 0.63501 0.64747 0.65490 0.66177 0.67478 0.68112 0.72121 0.73256 0.74467 0.77056 0.77982 0.80425 0.80694 0.81438 0.82687 0.83399 0.84450 0.86366 0.86689 0.87323 0.88046 0.88422 0.89953 0.90614 0.90982 0.96011 0.96668 0.97373 0.98448 0.98792 0.99795 1.01022 1.01454 1.02516 1.03395 1.03784 1.05063 1.05550 1.06416 1.06782 1.07381 1.09628 1.12758 1.14233 1.15836 1.18339 1.20596 1.22486 1.22773 1.24660 1.25843 1.27751 1.31125 1.33217 1.34357 1.35090 1.36003 1.38370 1.39604 1.41204 1.41580 1.45555 1.47169 1.49020 1.50878 1.51727 1.54826 1.58120 1.60610 1.61477 1.62410 1.76228 1.78109 1.80616 2.06656 2.08316 2.08969 2.13491 2.15786 2.55066 2.55186 2.55394 2.59594 2.59792 2.60964 2.63393 2.64393 2.66530 2.73150 2.75502 2.78376 2.86045 2.90240 2.91158 2.91324 2.96508 2.97802 3.03042 3.04000 3.07816 3.09442 3.10647 3.11131 3.11302 3.13121 3.14496 3.14950 3.16401 3.17874 3.19064 3.20441 3.20732 3.21072 3.23523 3.25174 3.27396 3.28067 3.36055 3.36358 3.37975 3.43865 3.44754 3.53793 3.55264 3.55591 3.65314 3.65737 3.70431 3.78918 3.81180 3.81243 3.82375 3.83659 3.85763 3.87340 3.87507 3.88173 3.90343 3.94828 4.01994 4.03214 4.07628 4.08116 4.09941 4.14825 4.15950 4.23586 4.25040 4.42650 4.44246 4.44443 4.49049 4.52381 4.56898 4.62752 4.64960 4.64988 4.76666 4.77456 4.77916 4.79343 4.84744 4.84887 4.86550 4.89729 4.91282 4.96720 4.97743 4.98253 5.00931 5.05699 5.06169 5.07444 5.08935 5.09374 5.09549 5.09684 5.11626 5.15555 5.16793 5.19801 5.22355 5.26924 5.30263 5.31243 5.31798 5.32419 5.33006 5.33158 5.36575 5.37664 5.39418 5.42562 5.43822 5.44243 5.44540 5.44554 5.46206 5.55326 5.55467 5.61674 5.63024 5.64046 5.64213 5.66859 5.68092 5.71392 5.74711 6.54589 6.60411 6.77263 6.80268 6.82387 6.85680 6.87894 6.88034 6.88063 6.88139 6.89784 6.94219 6.96439 14.17721 14.18818 14.18885 14.19291 14.20062 14.20791 14.21091 14.21346 14.22012 14.22549 14.25301 14.25905 14.30701 14.33836 14.34373 14.36031 14.37325 14.41819 14.51551 14.53369 14.53502 14.54899 14.55258 14.68603 14.74500 14.92581 14.92890 14.93180 14.95511 14.95540 49.78810 49.83558 49.83757 49.84916 49.89686 49.92963 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.746884 0.569135 0.567417 0.253598 0.253402 0.254986 -0.654752 0.239166 -0.655991 0.454331 0.453012 0.239802 -0.497518 0.251858 -0.497549 0.251823 -0.496427 0.254643 0.505949 1.00000 0.0269 0.5288 -0.3957 0.6610 18.6970 -2.0393 -28.1777 1.2450 0.1198 1.1623 22.5370 1.8007 -24.3377 1.2450 0.1198 1.1623 -1.2283 54.7167 6.7281 10.5803 -103.6175 -43.9049 -4.2203 4.6169 -25.3800 -0.0565 -378.2280 -192.5800 -101.2830 9.7168 7.8845 79.1417 -16.1937 15.2540 -15.0093 -138.9495 -192.2539 -88.4630 111.8726 -18.7806 -15.8142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF85 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274665 RMSD=3.348e-09 Dipole=-0.0863591,0.2201143,0.1082555 Quadrupole=15.3226961,1.2179902,-16.5406863,3.9822395,4.8235807,-3.5401886 PG=C01 [X(H13O6)] 0 -0.1908754156 0.6222485503 0.0215523724 0 -0.7911613385 -0.1011315788 -0.4029652523 0 0.8068953896 0.5364437448 -0.2186501862 0 4.4878489304 0.1994689093 1.9780374777 0 -3.1685374412 -3.3184128585 1.1081415312 0 -1.2817153426 3.6262270777 0.5243086392 0 2.2398042122 0.3461310785 -0.5281385632 0 2.7002922117 0.7440420758 -1.2730802905 0 -1.7095178114 -1.1027734215 -0.9761969531 0 -2.3092732455 -1.6537423407 -0.4223420165 0 2.9104103361 0.0981881281 0.1491243966 0 -1.5505166241 -1.5714983668 -1.8011602652 0 -3.3838720256 -2.5869226165 0.5199562068 0 -4.344321303 -2.5162985371 0.5033893948 0 4.0823167292 -0.3566009992 1.3043768402 0 4.524412879 -1.2112976109 1.3458733461 0 -1.0878643282 3.0643622858 -0.2343263115 0 -1.5043729624 3.4700092281 -1.0026159485 0 -0.5472839058 1.545918127 -0.1044628823