Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF38 water 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 scrf=(smd,Solvent=Water) 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:-.9058,-.8836,-1.5057;-1.3786,-.2952,-.7984;-.9624,-1.8595,-1.2177;2.6,1.3926,2.9067;-.322,-3.8147,-1.2012;.6533,2.7051,.3441;1.4501,.0093,-1.2911;1.6712,.5011,-2.09;-1.876,.667,.237;-1.0441,1.1501,.4537;1.2634,.696,-.6094;-2.0837,.1585,1.0292;-1.0619,-3.3419,-.8025;-1.8442,-3.7192,-1.2214;1.6539,1.525,3.0305;1.5895,2.3828,3.4632;.5792,1.7759,.5854;.9745,1.6985,1.4878;.0824,-.5818,-1.4797; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187998/Gau-30052.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187998/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF38 water 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 R19 1 1 1 2 3 4 5 6 7 7 7 9 9 10 11 13 15 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 17 17 14 16 18 18 1.0345 1.019 1.0336 1.4984 1.5427 0.9633 0.9643 0.9629 0.9639 0.9855 1.5019 0.986 0.964 1.7447 1.7498 0.9643 0.9629 1.6946 0.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 8 8 11 2 2 10 3 3 5 4 4 16 6 6 6 10 10 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 16 18 18 10 11 18 11 18 18 109.0327 104.6941 109.0057 105.1494 107.7951 100.8709 100.7471 107.4953 105.0478 108.0812 108.145 104.5378 104.232 106.9041 106.9221 113.5062 113.2249 105.8813 95.2178 114.3956 114.752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 9 7 15 1 1 1 9 7 15 1 2 3 10 11 18 19 2 3 10 11 18 19 9 13 17 17 17 7 9 13 17 17 17 7 11 4 19 2 5 10 11 4 19 2 5 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.7479 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 180.9425 167.7404 167.5551 178.6205 171.4065 178.9023 180.0438 180.1084 179.619 180.1432 180.3084 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 19 19 2 2 19 19 8 8 8 19 19 19 2 2 2 12 12 12 4 4 4 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 6 10 18 6 10 18 6 11 18 6 11 18 6 10 11 6 10 11 -110.5415 -1.7146 134.4998 -116.6733 116.1825 7.4276 1.0165 -107.7385 -154.4865 93.0492 -40.4153 -152.8796 -6.2703 110.3294 -131.6811 -116.0907 0.509 118.4986 116.289 -0.0576 -118.4153 -134.3026 109.3507 -9.007 -86.3426 147.4676 39.4821 25.0015 -101.1883 150.8262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 216 A 210 A 320 216 290.8203390166 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= 2.65D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 33 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00032 0.00157 0.00204 0.00463 0.00599 0.00789 0.01121 0.01217 0.01421 0.01719 0.02108 0.02245 0.02867 0.03060 0.03366 0.03962 0.04094 0.04485 0.04762 0.05114 0.05762 0.06068 0.06608 0.07034 0.07382 0.07611 0.08008 0.08793 0.09122 0.09657 0.11126 0.12086 0.13131 0.13503 0.15667 0.15987 0.16565 0.40793 0.42150 0.43768 0.46771 0.49412 0.50856 0.52907 0.54541 0.54649 0.54934 0.55335 0.56226 0.56957 -9.28858052e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93931 1.91556 1.94056 2.91595 2.99499 1.82617 1.82759 1.82481 1.82570 1.86409 2.91236 1.86342 1.82566 3.34452 3.34550 1.82742 1.82601 3.30842 1.86361 1.90495 1.82553 1.90522 1.84664 1.95011 1.77697 1.77211 1.93953 1.84576 1.93404 1.93698 1.83582 1.82937 1.92243 1.92987 2.00019 1.99676 1.85169 1.63276 1.99327 1.99028 2.97861 3.13797 2.94314 2.94185 3.07606 2.97388 3.08882 3.11167 3.09146 3.09219 3.11178 3.13192 -1.98067 -0.04081 2.30116 -2.04216 1.94538 0.00512 -0.06978 -2.01004 -2.60297 1.64214 -0.62016 -2.65824 -0.04387 2.00926 -2.23857 -2.05599 -0.00285 2.03250 2.11036 0.06826 -1.97169 -2.17347 2.06761 0.02766 -1.42583 2.62906 0.81014 0.60428 -1.62402 2.84024 -0.00008 -0.00022 -0.00043 0.00000 -0.00004 -0.00005 -0.00017 -0.00007 -0.00018 -0.00017 -0.00014 0.00004 -0.00010 -0.00002 0.00001 -0.00012 -0.00009 -0.00010 -0.00010 -0.00003 0.00017 -0.00002 -0.00002 0.00001 -0.00011 -0.00009 0.00002 0.00009 0.00002 -0.00001 0.00008 -0.00008 0.00014 -0.00003 -0.00003 0.00006 -0.00007 -0.00002 0.00004 0.00004 -0.00015 0.00010 0.00001 0.00007 -0.00004 0.00011 -0.00009 0.00007 -0.00003 0.00009 0.00019 0.00012 0.00005 -0.00002 -0.00005 -0.00012 0.00013 0.00008 0.00008 0.00003 -0.00005 -0.00012 0.00016 0.00009 -0.00004 -0.00006 0.00000 0.00001 -0.00002 0.00005 0.00003 -0.00002 -0.00007 0.00005 -0.00000 -0.00005 0.00009 0.00008 0.00006 0.00005 0.00004 0.00002 -0.00001 0.00004 -0.00000 -0.00005 -0.00017 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00012 0.00000 0.00001 0.00018 0.00007 -0.00001 -0.00001 0.00011 -0.00001 0.00009 0.00011 -0.00007 0.00004 0.00014 0.00004 0.00005 0.00014 0.00007 0.00001 -0.00000 -0.00005 0.00001 0.00005 0.00009 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00003 0.00012 -0.00009 -0.00020 0.00010 0.00026 -0.00022 -0.00011 -0.00004 -0.00009 0.00028 -0.00005 -0.00016 0.00020 0.00029 0.00014 0.00024 -0.00028 -0.00047 -0.00034 -0.00053 0.00048 0.00051 0.00059 0.00063 0.00013 0.00012 0.00016 -0.00004 -0.00004 0.00000 0.00003 0.00008 0.00007 0.00020 0.00025 0.00024 0.00002 0.00011 -0.00001 0.00007 0.00015 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00000 -0.00005 -0.00017 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00012 0.00000 0.00001 0.00018 0.00007 -0.00001 -0.00001 0.00011 -0.00001 0.00009 0.00011 -0.00007 0.00004 0.00014 0.00004 0.00005 0.00014 0.00007 0.00001 -0.00000 -0.00005 0.00001 0.00005 0.00009 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00003 0.00012 -0.00009 -0.00020 0.00010 0.00026 -0.00022 -0.00011 -0.00004 -0.00009 0.00028 -0.00005 -0.00016 0.00020 0.00029 0.00014 0.00024 -0.00028 -0.00047 -0.00034 -0.00053 0.00048 0.00051 0.00059 0.00063 0.00013 0.00012 0.00016 -0.00004 -0.00004 0.00000 0.00003 0.00008 0.00007 0.00020 0.00025 0.00024 0.00002 0.00011 -0.00001 0.00007 0.00015 0.00003 1.93930 1.91560 1.94056 2.91589 2.99482 1.82616 1.82759 1.82481 1.82569 1.86408 2.91224 1.86342 1.82567 3.34470 3.34557 1.82741 1.82601 3.30853 1.86360 1.90504 1.82564 1.90515 1.84668 1.95025 1.77701 1.77216 1.93967 1.84583 1.93405 1.93698 1.83576 1.82937 1.92248 1.92996 2.00019 1.99674 1.85167 1.63276 1.99327 1.99031 2.97874 3.13788 2.94294 2.94195 3.07632 2.97365 3.08871 3.11163 3.09136 3.09247 3.11173 3.13175 -1.98048 -0.04052 2.30131 -2.04192 1.94510 0.00466 -0.07012 -2.01057 -2.60249 1.64265 -0.61957 -2.65762 -0.04375 2.00938 -2.23840 -2.05603 -0.00290 2.03251 2.11039 0.06834 -1.97162 -2.17327 2.06787 0.02790 -1.42580 2.62917 0.81012 0.60435 -1.62386 2.84027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000425 0.000098 0.000837 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.169781e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 7 7 7 9 9 10 11 13 15 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 17 17 14 16 18 18 1.0262 1.0137 1.0269 1.5431 1.5849 0.9664 0.9671 0.9656 0.9661 0.9864 1.5412 0.9861 0.9661 1.7698 1.7704 0.967 0.9663 1.7507 0.9862 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 8 8 11 2 2 10 3 3 5 4 4 16 6 6 6 10 10 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 16 18 18 10 11 18 11 18 18 109.1455 104.5951 109.1608 105.8049 111.7331 101.8128 101.5346 111.1271 105.7542 110.8122 110.9808 105.1847 104.8152 110.1469 110.5734 114.6024 114.4057 106.0938 93.5501 114.2058 114.0349 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 9 7 15 1 1 1 9 7 15 2 3 10 11 18 19 2 3 10 11 18 9 13 17 17 17 7 9 13 17 17 17 11 4 19 2 5 10 11 4 19 2 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.662 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002 179.7927 168.6295 168.5557 176.2454 170.3907 176.9761 178.2856 177.1274 177.1693 178.292 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 19 19 2 2 19 19 8 8 8 19 19 19 2 2 2 12 12 12 4 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 6 10 18 6 10 18 6 11 18 6 11 18 6 10 11 6 10 -113.4843 -2.3383 131.847 -117.007 111.4623 0.2936 -3.9981 -115.1668 -149.139 94.0874 -35.5326 -152.3061 -2.5138 115.1223 -128.2605 -117.7995 -0.1633 116.4538 120.9147 3.911 -112.9697 -124.5307 118.4655 1.5848 -81.6938 150.6343 46.4174 34.6226 -93.0493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0136930241 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9058,-.8836,-1.5057;-1.3786,-.2952,-.7984;-.9624,-1.8595,-1.2177;2.6,1.3927,2.9067;-.322,-3.8147,-1.2012;.6533,2.7051,.3441;1.4501,.0093,-1.2911;1.6712,.5011,-2.09;-1.876,.667,.237;-1.0441,1.1501,.4537;1.2634,.696,-.6094;-2.0837,.1585,1.0292;-1.0619,-3.3419,-.8025;-1.8442,-3.7192,-1.2214;1.6539,1.525,3.0305;1.5895,2.3828,3.4632;.5792,1.7759,.5854;.9745,1.6985,1.4878;.0824,-.5818,-1.4797; 0.000000 1.034478 0.000000 1.019012 1.672142 0.000000 6.077960 5.692591 6.346512 0.000000 3.004059 3.696675 2.057466 7.247732 0.000000 4.327996 3.799391 5.087741 3.475526 6.771009 0.000000 2.528587 2.887379 3.052563 4.566959 4.215620 3.252043 0.000000 2.983306 3.406442 3.642745 5.159926 4.836241 3.437807 0.963915 0.000000 2.526429 1.498407 3.055145 5.261961 4.956679 3.249996 3.718921 4.245621 0.000000 2.827512 1.941272 3.443568 4.399527 5.282950 2.304633 3.250717 3.776949 0.986044 0.000000 2.829129 2.828080 3.443066 3.825525 4.817662 2.306016 0.985451 1.548137 3.251556 2.580910 0.000000 2.983151 2.010716 3.221491 5.194752 4.885099 3.800760 4.230087 4.893512 0.963990 1.547619 3.765183 0.000000 2.561603 3.063126 1.542675 7.041560 0.964317 6.389249 4.216569 4.888408 4.220724 4.664398 4.663540 4.080656 0.000000 3.000353 3.481367 2.058233 7.932443 1.525342 7.068262 4.975923 5.561003 4.622437 5.211211 5.433789 4.489871 0.964319 0.000000 5.738562 5.212436 6.028890 0.963332 7.093954 3.100141 4.584216 5.221960 4.582556 3.749648 3.753478 4.454478 6.764187 7.603783 0.000000 6.448754 5.843136 6.813260 1.520302 7.988729 3.272513 5.315646 5.863959 5.036045 4.184798 4.420135 4.936038 7.615665 8.424413 0.962917 0.000000 3.694716 3.168103 4.340922 3.101488 5.937888 0.962887 2.720370 3.158407 2.716365 1.744727 1.749785 3.147026 5.550759 6.271652 2.682671 3.109822 0.000000 4.377654 3.839037 4.871392 2.179244 6.269487 1.557091 3.286539 3.836630 3.279272 2.333448 2.342296 3.454649 5.898941 6.681042 1.694621 2.179193 0.988233 0.000000 1.033606 1.637354 1.671149 5.429322 3.269920 3.802106 1.501873 2.017328 2.888262 2.829687 1.945505 3.396285 3.063657 3.690817 5.220215 5.957598 3.173370 3.847287 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:1.8655,.1138,-.6954;1.232,-.6926,-.8323;2.4234,-.0406,.1432;-3.6914,.5928,1.7198;3.5563,.5859,1.7423;-2.3874,.2611,-1.4847;.153,1.9408,-.3442;.1663,2.5313,-1.106;.1541,-1.7137,-1.0335;-.651,-1.1524,-.9385;-.6516,1.3845,-.4636;.1512,-2.2885,-.2596;3.2891,-.2745,1.3984;4.1135,-.691,1.1213;-3.475,-.2775,1.368;-4.3098,-.6056,1.0178;-1.8292,.1147,-.7139;-2.4469,-.0318,.0434;1.2357,.918,-.5374; 2.1227136 0.7543063 0.7343586 -19.16985 -19.15357 -19.14391 -19.14027 -19.14003 -19.13517 -1.07812 -1.04285 -1.03837 -1.03078 -1.02806 -1.01290 -0.57901 -0.56588 -0.55276 -0.54964 -0.54693 -0.54457 -0.54251 -0.45021 -0.43459 -0.41830 -0.41735 -0.40326 -0.38978 -0.35339 -0.34093 -0.34030 -0.33658 -0.33389 0.00587 0.02743 0.05108 0.05621 0.08180 0.09794 0.10339 0.11739 0.12089 0.12534 0.12872 0.14412 0.15344 0.15872 0.16151 0.17470 0.17971 0.18847 0.19551 0.20347 0.20683 0.21689 0.23294 0.23598 0.24919 0.25311 0.26220 0.26969 0.28138 0.29333 0.29839 0.30091 0.33899 0.34595 0.38035 0.44109 0.45493 0.47915 0.48714 0.49242 0.50045 0.50524 0.51967 0.52731 0.55334 0.58618 0.59510 0.63026 0.64201 0.64791 0.88701 0.91698 0.91953 0.92440 0.94310 0.95018 0.96156 0.97619 0.98964 1.00671 1.01766 1.02629 1.02986 1.06419 1.07578 1.10107 1.10728 1.11901 1.14465 1.15979 1.21696 1.24564 1.26128 1.28242 1.28723 1.29829 1.31561 1.33125 1.35442 1.38798 1.41052 1.42586 1.43463 1.44673 1.50630 1.54903 1.56443 1.58332 1.59261 1.60843 1.62362 1.65376 1.66207 1.69691 1.71443 1.73813 1.81020 1.85274 1.89735 1.96287 1.96696 1.99180 2.00489 2.03476 2.04050 2.07979 2.14442 2.23936 2.24830 2.26926 2.29682 2.37836 2.40187 2.55789 2.56138 2.58896 2.60985 2.62073 2.63851 2.69301 2.71148 2.74411 2.76574 2.78351 2.80053 2.84181 3.07766 3.09087 3.09994 3.10507 3.10887 3.13094 3.14229 3.14817 3.16573 3.18061 3.26499 3.28540 3.29394 3.30081 3.31371 3.31995 3.33966 3.46237 3.63557 3.66248 3.66911 3.70865 3.73828 3.84021 3.86499 3.87399 3.88575 3.90472 3.91779 3.94222 4.94551 4.96008 4.96699 4.97428 5.02750 5.13943 5.34664 5.35832 5.38161 5.40602 5.46126 5.58297 5.59152 5.63075 5.65077 5.68314 5.74879 5.77079 49.83891 49.85507 49.87918 49.88651 49.90183 49.94460 1-A. -1.2212 2.1310 0.2321 2.4670 22.1241 -31.6438 -36.9016 -2.1616 8.0431 -4.0560 37.5979 -16.1700 -21.4278 -2.1616 8.0431 -4.0560 -18.7848 4.0921 -2.6909 3.1411 7.6826 50.8842 -7.6134 24.7449 -3.2327 -1.5690 -94.9993 -266.9120 -277.1295 -25.2670 68.0230 -1.2385 -53.7354 28.1720 2.3252 -218.3446 -180.7847 -94.4123 44.5055 2.1400 -4.7350 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:-.932,-.8979,-1.5388;-1.3969,-.3133,-.835;-.9559,-1.865,-1.236;2.6521,1.337,2.9584;-.2595,-3.8683,-1.0411;.6554,2.7883,.3533;1.4274,.0781,-1.3635;1.7106,.5459,-2.16;-1.8901,.728,.1914;-1.0485,1.1825,.4311;1.237,.7776,-.6946;-2.197,.3001,1.0014;-1.0268,-3.3664,-.7334;-1.7936,-3.8211,-1.108;1.6902,1.4058,3.0214;1.5342,2.1497,3.618;.587,1.847,.5576;1.0042,1.7285,1.4433;.0413,-.5706,-1.5451; 0.000000 1.026237 0.000000 1.013670 1.662239 0.000000 6.169730 5.788592 6.392432 0.000000 3.086024 3.738255 2.129878 7.181121 0.000000 4.437125 3.904331 5.174479 3.588834 6.862373 0.000000 2.559365 2.899874 3.077678 4.665176 4.303954 3.299830 0.000000 3.074712 3.485707 3.711641 5.264093 4.961713 3.529698 0.966121 0.000000 2.560260 1.543052 3.103790 5.353370 5.030274 3.278837 3.721049 4.304344 0.000000 2.867441 1.990445 3.474918 4.483925 5.319864 2.342616 3.251271 3.838207 0.986080 0.000000 2.867839 2.854278 3.476332 3.957233 4.893238 2.340814 0.986433 1.557424 3.250543 2.579643 0.000000 3.080277 2.094993 3.351708 5.330922 5.030064 3.840237 4.333466 5.032345 0.966098 1.556602 3.859615 0.000000 2.598294 3.077153 1.584881 7.020371 0.967121 6.472336 4.276074 4.983412 4.285358 4.695666 4.722131 4.221647 0.000000 3.077820 3.540707 2.131789 7.931337 1.536361 7.198420 5.064023 5.697094 4.731954 5.287730 5.522967 4.647195 0.967030 0.000000 5.742668 5.230411 5.985384 0.966366 6.936917 3.178193 4.589027 5.252299 4.613754 3.776244 3.795811 4.518110 6.652375 7.517249 0.000000 6.477874 5.872578 6.773436 1.531375 7.819247 3.440739 5.396179 5.999089 5.048646 4.214544 4.535350 4.918293 7.478009 8.310219 0.966284 0.000000 3.773176 3.246846 4.401859 3.207585 5.994781 0.965649 2.743403 3.215745 2.742677 1.769845 1.770362 3.215661 5.608085 6.369372 2.735310 3.217916 0.000000 4.420377 3.889051 4.892187 2.272532 6.252460 1.559808 3.283486 3.857658 3.308339 2.352906 2.351363 3.533154 5.900911 6.718234 1.750741 2.277665 0.986178 0.000000 1.026901 1.624437 1.662939 5.544083 3.349557 3.906841 1.541154 2.100287 2.903800 2.857714 1.992646 3.500424 3.100985 3.758151 5.241918 6.023836 3.250244 3.891472 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:1.8997,.3347,-.6336;1.2719,-.3804,-1.018;2.432,-.0661,.1302;-3.7053,-.0396,1.9178;3.4754,-.0814,1.987;-2.4608,.7111,-1.3635;.1392,1.985,.2195;.1384,2.8264,-.2553;.1458,-1.2647,-1.5931;-.6586,-.7836,-1.2868;-.663,1.5014,-.0896;.12,-2.125,-1.1541;3.254,-.7345,1.309;4.1043,-1.0688,.9921;-3.3984,-.7265,1.3114;-4.2057,-1.1275,.9632;-1.8731,.3546,-.6853;-2.4586,-.013,.018;1.2719,1.0583,-.2637; 1.9811161 0.7459519 0.7420640 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= 215 215 215 215 215 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= 3.06D-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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 1 -4.80469683e-01 8.38387341e-01 9.13149922e-02 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 -0.000132084 -0.000174346 -0.000576411 0.001096802 -0.001488276 -0.001588774 0.000005820 0.002456792 -0.000802689 0.003319725 -0.001358940 -0.000277477 0.002818299 -0.001729675 -0.000415933 0.000192376 0.002711699 -0.000933604 0.001440514 -0.001006211 0.000063324 0.001709824 0.000910417 -0.002323264 -0.001517821 0.001388933 -0.000129771 0.001624769 0.000669521 0.000140958 -0.000738839 0.001180009 0.001453330 -0.001618303 -0.000970000 0.002274041 -0.000043155 -0.000161337 0.001564078 -0.003014799 -0.001254341 -0.000563581 -0.001271207 -0.001996365 0.000151140 -0.001032075 0.003127312 0.002175446 -0.000776857 -0.001564351 -0.000750835 0.000184308 0.000201908 0.000335274 -0.002247297 -0.000942750 0.000204749 0.003319725 0.001463809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.315769219694 -459.315770020002 -0.000000800308 -459.315770020161 -0.000000000160 -459.315770029721 -0.000000009560 -459.315770029971 -0.000000000249 -459.315770029980 -0.000000000009 -459.315770030 6 4.576698141555e+02 -1.651387087374e+03 4.464867281769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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) PT7042.400S Tue Jul 18 19:19:51 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 -0.716150 0.506335 0.531672 0.328729 0.336638 0.330962 -0.728138 0.330655 -0.689468 0.432977 0.446053 0.313524 -0.639142 0.339514 -0.645423 0.328897 -0.793691 0.478527 0.507527 1.00000 -19.17967 -19.15219 -19.14250 -19.13940 -19.13913 -19.13673 -1.08456 -1.03889 -1.03510 -1.02716 -1.02657 -1.01296 -0.58475 -0.57083 -0.55153 -0.54897 -0.54579 -0.54306 -0.54140 -0.44894 -0.43196 -0.41634 -0.41482 -0.40278 -0.39052 -0.35189 -0.34073 -0.33987 -0.33664 -0.33429 0.00542 0.02727 0.04970 0.05576 0.07955 0.09735 0.10393 0.11451 0.11912 0.12554 0.12995 0.14301 0.15214 0.15676 0.15856 0.17499 0.18011 0.18823 0.19300 0.20124 0.20563 0.21137 0.22956 0.23590 0.24504 0.25251 0.25978 0.26771 0.28024 0.28814 0.28893 0.29296 0.32771 0.33612 0.37003 0.43860 0.44806 0.47984 0.48900 0.49079 0.49980 0.50648 0.51690 0.52437 0.54546 0.58378 0.58666 0.62490 0.63650 0.64205 0.89040 0.92042 0.92376 0.93041 0.94502 0.96292 0.96773 0.97792 0.99085 1.00578 1.01296 1.02475 1.02730 1.05948 1.07328 1.09312 1.10272 1.11288 1.14245 1.18068 1.21699 1.25221 1.26373 1.27595 1.28751 1.29562 1.31040 1.31726 1.34407 1.37218 1.38944 1.40862 1.41433 1.43183 1.48468 1.54288 1.55628 1.57593 1.57886 1.59569 1.61164 1.63340 1.65127 1.69010 1.71670 1.73713 1.79983 1.85075 1.89074 1.96223 1.96612 1.99960 2.01288 2.03009 2.05899 2.08462 2.12807 2.22168 2.23668 2.24894 2.28594 2.35211 2.38420 2.54682 2.55644 2.56174 2.56274 2.59689 2.60318 2.65208 2.69210 2.72741 2.74576 2.77466 2.78475 2.80959 3.08014 3.09401 3.10074 3.10410 3.10763 3.12253 3.13306 3.14418 3.16366 3.17972 3.25619 3.27813 3.28662 3.29470 3.30698 3.31533 3.33383 3.47693 3.65271 3.66915 3.67119 3.70265 3.72562 3.82489 3.86011 3.86450 3.86864 3.89739 3.90642 3.92805 4.94646 4.95599 4.96148 4.96601 5.02461 5.11493 5.34307 5.35444 5.36795 5.38900 5.45798 5.58123 5.58866 5.62526 5.65479 5.66701 5.70513 5.73063 49.83079 49.84874 49.87242 49.87874 49.89371 49.93295 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 -0.680478 0.504196 0.527670 0.329906 0.337881 0.332612 -0.736098 0.335614 -0.708511 0.431640 0.439948 0.322350 -0.648477 0.340697 -0.652790 0.330746 -0.773414 0.459821 0.506686 1.00000 -4.64095467e-01 5.15107189e-01 4.86333280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1796 1.3093 1.2361 2.1526 22.0311 -27.5768 -37.1701 -3.1329 6.9788 -1.7682 36.2697 -13.3382 -22.9315 -3.1329 6.9788 -1.7682 -21.7983 12.4891 22.7079 -0.7738 -20.9655 61.9183 -6.1647 13.9194 -15.8078 3.1664 -112.3714 -201.8169 -305.9140 -24.3483 44.5014 1.4949 -12.7447 27.1941 -6.9073 -219.4590 -128.6341 -120.7903 1.8039 3.2783 -10.8540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.31577 7.052E-9 1.635E-4 -8.8218666,11.7357637,-2.9138971,14.6328419,4.4291654,15.6968581 C01 [X(H13O6)] 0.8358167 0.0949688 0.0981403 0.000653193 0.000286426 0.000331047 -0.000188602 -0.000182870 -0.000087801 -0.000101000 0.000170497 -0.000084342 -0.000023653 0.000150143 0.000121958 -0.000067820 0.000128568 0.000119781 0.000050437 -0.000056715 0.000098709 0.000072013 0.000116260 -0.000098341 -0.000109844 -0.000065031 0.000131694 -0.000131409 -0.000110236 0.000230858 0.000051264 0.000124517 -0.000150646 -0.000109937 -0.000175095 -0.000120039 0.000058091 0.000036747 -0.000070815 0.000028656 -0.000206814 -0.000306783 0.000064921 0.000096272 0.000067525 0.000106952 -0.000089439 -0.000221551 -0.000007217 -0.000093931 -0.000035458 0.000099545 -0.000116194 -0.000065388 -0.000192890 0.000173789 0.000109612 -0.000252699 -0.000186894 0.000029982 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:-.932,-.8979,-1.5388;-1.3969,-.3133,-.835;-.9559,-1.865,-1.236;2.6521,1.337,2.9584;-.2595,-3.8683,-1.0411;.6554,2.7883,.3533;1.4274,.0781,-1.3635;1.7106,.5459,-2.16;-1.8901,.728,.1914;-1.0485,1.1825,.4311;1.237,.7776,-.6946;-2.197,.3001,1.0014;-1.0268,-3.3664,-.7334;-1.7936,-3.8211,-1.108;1.6902,1.4058,3.0214;1.5342,2.1497,3.618;.587,1.847,.5576;1.0042,1.7285,1.4433;.0413,-.5706,-1.5451; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF38 water 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:-.932,-.8979,-1.5388;-1.3969,-.3133,-.835;-.9559,-1.865,-1.236;2.6521,1.337,2.9584;-.2595,-3.8683,-1.0411;.6554,2.7883,.3533;1.4274,.0781,-1.3635;1.7106,.5459,-2.16;-1.8901,.728,.1914;-1.0485,1.1825,.4311;1.237,.7776,-.6946;-2.197,.3001,1.0014;-1.0268,-3.3664,-.7334;-1.7936,-3.8211,-1.108;1.6902,1.4058,3.0214;1.5342,2.1497,3.618;.587,1.847,.5576;1.0042,1.7285,1.4433;.0413,-.5706,-1.5451; Optimization basicity/ CONF38 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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/water/CONF38/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 7 7 7 9 9 10 11 13 15 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 17 17 14 16 18 18 1.0262 1.0137 1.0269 1.5431 1.5849 0.9664 0.9671 0.9656 0.9661 0.9864 1.5412 0.9861 0.9661 1.7698 1.7704 0.967 0.9663 1.7507 0.9862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 8 8 11 2 2 10 3 3 5 4 4 16 6 6 6 10 10 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 16 18 18 10 11 18 11 18 18 109.1455 104.5951 109.1608 105.8049 111.7331 101.8128 101.5346 111.1271 105.7542 110.8122 110.9808 105.1847 104.8152 110.1469 110.5734 114.6024 114.4057 106.0938 93.5501 114.2058 114.0349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 9 7 15 1 1 1 9 7 15 1 2 3 10 11 18 19 2 3 10 11 18 19 9 13 17 17 17 7 9 13 17 17 17 7 11 4 19 2 5 10 11 4 19 2 5 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.662 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 179.7927 168.6295 168.5557 176.2454 170.3907 176.9761 178.2856 177.1274 177.1693 178.292 179.4455 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 19 19 2 2 19 19 8 8 8 19 19 19 2 2 2 12 12 12 4 4 4 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 6 10 18 6 10 18 6 11 18 6 11 18 6 10 11 6 10 11 -113.4843 -2.3383 131.847 -117.007 111.4623 0.2936 -3.9981 -115.1668 -149.139 94.0874 -35.5326 -152.3061 -2.5138 115.1223 -128.2605 -117.7995 -0.1633 116.4538 120.9147 3.911 -112.9697 -124.5307 118.4655 1.5848 -81.6938 150.6343 46.4174 34.6226 -93.0493 162.7338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00019 -0.00004 0.00063 0.00123 0.00155 0.00172 0.00456 0.00507 0.00523 0.00666 0.00784 0.00826 0.00877 0.00932 0.01082 0.01292 0.01309 0.01438 0.01593 0.01692 0.01799 0.01945 0.01973 0.02367 0.02544 0.02667 0.02768 0.03053 0.03180 0.03432 0.03451 0.04935 0.05781 0.06513 0.06723 0.07315 0.07736 0.08637 0.33628 0.33719 0.38486 0.43911 0.44431 0.45569 0.51932 0.52211 0.52244 0.52373 0.52381 0.52503 0.52525 Angle between NR and scaled steps= 34.98 degrees. Angle between quadratic step and forces= 72.69 degrees. 1 2 3 4 0.09270776 0.00309422 0.00000380 0.00000000 0.00190948 0.00011101 0.00011096 0.00011096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93931 1.91556 1.94056 2.91595 2.99499 1.82617 1.82759 1.82481 1.82570 1.86409 2.91236 1.86342 1.82566 3.34452 3.34550 1.82742 1.82601 3.30842 1.86361 1.90495 1.82553 1.90522 1.84664 1.95011 1.77697 1.77211 1.93953 1.84576 1.93404 1.93698 1.83582 1.82937 1.92243 1.92987 2.00019 1.99676 1.85169 1.63276 1.99327 1.99028 2.97861 3.13797 2.94314 2.94185 3.07606 2.97388 3.08882 3.11167 3.09146 3.09219 3.11178 3.13192 -1.98067 -0.04081 2.30116 -2.04216 1.94538 0.00512 -0.06978 -2.01004 -2.60297 1.64214 -0.62016 -2.65824 -0.04387 2.00926 -2.23857 -2.05599 -0.00285 2.03250 2.11036 0.06826 -1.97169 -2.17347 2.06761 0.02766 -1.42583 2.62906 0.81014 0.60428 -1.62402 2.84024 -0.00008 -0.00022 -0.00043 0.00000 -0.00004 -0.00005 -0.00017 -0.00007 -0.00018 -0.00017 -0.00014 0.00004 -0.00010 -0.00002 0.00001 -0.00012 -0.00009 -0.00010 -0.00010 -0.00003 0.00017 -0.00002 -0.00002 0.00001 -0.00011 -0.00009 0.00002 0.00009 0.00002 -0.00001 0.00008 -0.00008 0.00014 -0.00003 -0.00003 0.00006 -0.00007 -0.00002 0.00004 0.00004 -0.00015 0.00010 0.00001 0.00007 -0.00004 0.00011 -0.00009 0.00007 -0.00003 0.00009 0.00019 0.00012 0.00005 -0.00002 -0.00005 -0.00012 0.00013 0.00008 0.00008 0.00003 -0.00005 -0.00012 0.00016 0.00009 -0.00004 -0.00006 0.00000 0.00001 -0.00002 0.00005 0.00003 -0.00002 -0.00007 0.00005 -0.00000 -0.00005 0.00009 0.00008 0.00006 0.00005 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00105 -0.00118 -0.00098 0.00209 0.00172 -0.00015 -0.00042 -0.00008 -0.00023 -0.00037 -0.00277 0.00042 -0.00022 -0.00121 -0.00016 -0.00026 -0.00007 -0.00850 0.00032 0.00439 0.00638 0.00900 -0.00155 -0.00810 -0.00566 -0.00296 0.00236 -0.00002 0.00552 -0.01320 0.00081 -0.00280 0.03422 -0.01824 -0.00666 0.00083 -0.00142 0.00179 -0.01304 0.01898 -0.00658 0.01876 0.00491 0.00103 0.00285 0.00381 -0.00788 -0.00889 0.00168 0.01302 -0.00983 0.01290 -0.03301 -0.04108 -0.04884 -0.05692 0.07201 0.07375 0.05477 0.05651 0.03979 0.04612 0.06057 0.06691 0.03033 0.02224 0.01378 0.04398 0.03589 0.02743 -0.04260 -0.04360 -0.06471 -0.04131 -0.04230 -0.06342 0.05071 0.07415 0.06830 0.05812 0.08155 0.07571 -0.00103 -0.00118 -0.00094 0.00210 0.00172 -0.00015 -0.00042 -0.00008 -0.00023 -0.00037 -0.00272 0.00038 -0.00022 -0.00126 -0.00017 -0.00026 -0.00007 -0.00851 0.00032 0.00421 0.00612 0.00897 -0.00158 -0.00805 -0.00585 -0.00326 0.00249 0.00007 0.00552 -0.01320 0.00080 -0.00248 0.03438 -0.01808 -0.00677 0.00088 -0.00165 0.00173 -0.01302 0.01908 -0.00680 0.01875 0.00458 0.00076 0.00292 0.00361 -0.00786 -0.00889 0.00169 0.01305 -0.00983 0.01289 -0.03298 -0.04109 -0.04890 -0.05701 0.07193 0.07379 0.05466 0.05653 0.03977 0.04610 0.06060 0.06693 0.03035 0.02214 0.01379 0.04399 0.03577 0.02742 -0.04270 -0.04364 -0.06465 -0.04142 -0.04235 -0.06336 0.05079 0.07408 0.06853 0.05803 0.08132 0.07577 1.93828 1.91438 1.93963 2.91805 2.99672 1.82602 1.82718 1.82473 1.82548 1.86372 2.90964 1.86380 1.82544 3.34326 3.34533 1.82716 1.82595 3.29991 1.86393 1.90916 1.83165 1.91419 1.84506 1.94206 1.77111 1.76885 1.94203 1.84583 1.93956 1.92378 1.83662 1.82688 1.95681 1.91179 1.99342 1.99763 1.85003 1.63448 1.98025 2.00937 2.97181 3.15673 2.94772 2.94261 3.07898 2.97749 3.08096 3.10278 3.09315 3.10524 3.10196 3.14480 -2.01366 -0.08190 2.25227 -2.09917 2.01731 0.07892 -0.01512 -1.95351 -2.56319 1.68824 -0.55956 -2.59132 -0.01352 2.03141 -2.22478 -2.01200 0.03292 2.05992 2.06766 0.02462 -2.03634 -2.21489 2.02526 -0.03570 -1.37504 2.70315 0.87867 0.66230 -1.54270 2.91601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000425 0.000098 0.351181 0.092247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.027035e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 287.9184114105 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) -0.0133303601 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026237 0.000000 1.013670 1.662239 0.000000 6.169730 5.788592 6.392432 0.000000 3.086024 3.738255 2.129878 7.181121 0.000000 4.437125 3.904331 5.174479 3.588834 6.862373 0.000000 2.559365 2.899874 3.077678 4.665176 4.303954 3.299830 0.000000 3.074712 3.485707 3.711641 5.264093 4.961713 3.529698 0.966121 0.000000 2.560260 1.543052 3.103790 5.353370 5.030274 3.278837 3.721049 4.304344 0.000000 2.867441 1.990445 3.474918 4.483925 5.319864 2.342616 3.251271 3.838207 0.986080 0.000000 2.867839 2.854278 3.476332 3.957233 4.893238 2.340814 0.986433 1.557424 3.250543 2.579643 0.000000 3.080277 2.094993 3.351708 5.330922 5.030064 3.840237 4.333466 5.032345 0.966098 1.556602 3.859615 0.000000 2.598294 3.077153 1.584881 7.020371 0.967121 6.472336 4.276074 4.983412 4.285358 4.695666 4.722131 4.221647 0.000000 3.077820 3.540707 2.131789 7.931337 1.536361 7.198420 5.064023 5.697094 4.731954 5.287730 5.522967 4.647195 0.967030 0.000000 5.742668 5.230411 5.985384 0.966366 6.936917 3.178193 4.589027 5.252299 4.613754 3.776244 3.795811 4.518110 6.652375 7.517249 0.000000 6.477874 5.872578 6.773436 1.531375 7.819247 3.440739 5.396179 5.999089 5.048646 4.214544 4.535350 4.918293 7.478009 8.310219 0.966284 0.000000 3.773176 3.246846 4.401859 3.207585 5.994781 0.965649 2.743403 3.215745 2.742677 1.769845 1.770362 3.215661 5.608085 6.369372 2.735310 3.217916 0.000000 4.420377 3.889051 4.892187 2.272532 6.252460 1.559808 3.283486 3.857658 3.308339 2.352906 2.351363 3.533154 5.900911 6.718234 1.750741 2.277665 0.986178 0.000000 1.026901 1.624437 1.662939 5.544083 3.349557 3.906841 1.541154 2.100287 2.903800 2.857714 1.992646 3.500424 3.100985 3.758151 5.241918 6.023836 3.250244 3.891472 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:1.8997,.3347,-.6336;1.2719,-.3804,-1.018;2.432,-.0661,.1302;-3.7053,-.0396,1.9178;3.4754,-.0814,1.987;-2.4608,.7111,-1.3635;.1392,1.985,.2195;.1384,2.8264,-.2553;.1458,-1.2647,-1.5931;-.6586,-.7836,-1.2868;-.663,1.5014,-.0896;.12,-2.125,-1.1541;3.254,-.7345,1.309;4.1043,-1.0688,.9921;-3.3984,-.7265,1.3114;-4.2057,-1.1275,.9632;-1.8731,.3546,-.6853;-2.4586,-.013,.018;1.2719,1.0583,-.2637; 1.9811161 0.7459519 0.7420640 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= 3.06D-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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315770029976 -459.315770030 1 4.576698109976e+02 -1.651387067555e+03 4.464867115166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5796 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805422. 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= 2.28D+01 1.27D+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= 7.83D-01 1.56D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 7.18D-03 1.44D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.69D-05 4.16D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.21D-08 1.54D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.53D-11 4.94D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.78D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.777 -0.693 61.057 1.266 1.158 58.086 58.576 -0.658 57.691 1.136 1.178 54.569 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1347.100S Tue Jul 18 19:22:42 2023 -19.17967 -19.15219 -19.14250 -19.13940 -19.13913 -19.13673 -1.08456 -1.03889 -1.03510 -1.02716 -1.02657 -1.01296 -0.58475 -0.57083 -0.55153 -0.54897 -0.54579 -0.54306 -0.54140 -0.44894 -0.43196 -0.41634 -0.41482 -0.40278 -0.39052 -0.35189 -0.34073 -0.33987 -0.33664 -0.33429 0.00542 0.02727 0.04970 0.05576 0.07955 0.09735 0.10393 0.11451 0.11912 0.12554 0.12995 0.14301 0.15214 0.15676 0.15856 0.17499 0.18011 0.18823 0.19300 0.20124 0.20563 0.21137 0.22956 0.23590 0.24504 0.25251 0.25978 0.26771 0.28024 0.28814 0.28893 0.29297 0.32771 0.33612 0.37003 0.43860 0.44806 0.47984 0.48900 0.49079 0.49980 0.50648 0.51690 0.52437 0.54546 0.58378 0.58666 0.62490 0.63650 0.64205 0.89040 0.92042 0.92376 0.93041 0.94502 0.96292 0.96773 0.97792 0.99085 1.00578 1.01296 1.02475 1.02730 1.05948 1.07328 1.09312 1.10272 1.11288 1.14245 1.18068 1.21699 1.25221 1.26373 1.27595 1.28751 1.29562 1.31040 1.31726 1.34407 1.37218 1.38944 1.40862 1.41433 1.43183 1.48468 1.54288 1.55628 1.57593 1.57886 1.59569 1.61164 1.63340 1.65127 1.69010 1.71670 1.73713 1.79983 1.85075 1.89074 1.96223 1.96612 1.99960 2.01288 2.03009 2.05899 2.08462 2.12807 2.22168 2.23668 2.24894 2.28594 2.35211 2.38420 2.54682 2.55644 2.56174 2.56274 2.59689 2.60318 2.65208 2.69210 2.72741 2.74576 2.77466 2.78475 2.80959 3.08014 3.09401 3.10074 3.10410 3.10763 3.12253 3.13306 3.14418 3.16366 3.17972 3.25619 3.27813 3.28662 3.29470 3.30698 3.31533 3.33383 3.47693 3.65271 3.66915 3.67119 3.70265 3.72562 3.82490 3.86011 3.86450 3.86864 3.89739 3.90642 3.92805 4.94646 4.95599 4.96148 4.96601 5.02461 5.11493 5.34307 5.35444 5.36795 5.38900 5.45798 5.58123 5.58866 5.62526 5.65479 5.66701 5.70513 5.73063 49.83079 49.84874 49.87242 49.87874 49.89371 49.93295 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 -0.680477 0.504196 0.527670 0.329906 0.337880 0.332612 -0.736098 0.335614 -0.708510 0.431640 0.439948 0.322349 -0.648477 0.340697 -0.652790 0.330746 -0.773414 0.459821 0.506686 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.858075 0.039464 0.045479 0.030101 0.007861 0.019020 1.00000 -4.64095394e-01 5.15107192e-01 4.86332929e-01 6.27772964e+01 -6.92898138e-01 6.10572070e+01 1.26559872e+00 1.15764235e+00 5.80856738e+01 -26.6549 -12.5290 -9.4640 -0.0007 -0.0005 0.0001 0.5059 12.7082 43.3753 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 -17.3324 5.5422 43.2124 66.8012 74.1168 97.5240 103.4061 128.7727 186.5329 189.0381 257.3659 263.8858 267.8606 270.6345 273.5916 281.3909 312.5894 333.1832 348.3428 362.2695 403.4420 444.2743 499.9109 523.1208 687.2957 771.1832 812.4335 857.9790 915.3726 971.7522 1315.3818 1590.6840 1604.1528 1607.2029 1618.0336 1623.9952 1716.8875 1772.7992 2551.0510 2670.5370 2890.9924 3342.6581 3364.2511 3425.1014 3763.4780 3775.3510 3817.6127 3817.8949 3823.9887 3843.2459 3853.7743 2.8551 4.9730 5.3941 4.5763 4.4176 1.3961 3.5078 1.0895 4.8625 3.3087 1.0628 1.2533 3.1900 3.6230 4.0485 1.3933 3.3225 1.2130 1.1153 1.2641 1.1422 1.1043 1.1020 1.0932 1.0359 1.0540 1.0427 1.0403 1.0357 1.0429 1.1023 1.0827 1.0819 1.0748 1.0720 1.0705 1.0328 1.0480 1.1210 1.0866 1.0487 1.0651 1.0661 1.0643 1.0456 1.0457 1.0668 1.0668 1.0672 1.0823 1.0820 0.0005 0.0001 0.0059 0.0120 0.0143 0.0078 0.0221 0.0106 0.0997 0.0697 0.0415 0.0514 0.1349 0.1563 0.1785 0.0650 0.1913 0.0793 0.0797 0.0977 0.1095 0.1284 0.1623 0.1763 0.2883 0.3693 0.4055 0.4512 0.5113 0.5802 1.1238 1.6140 1.6403 1.6358 1.6536 1.6634 1.7936 1.9406 4.2984 4.5659 5.1640 7.0119 7.1091 7.3566 8.7256 8.7815 9.1604 9.1617 9.1941 9.4190 9.4679 17.0214 8.5240 5.8826 1.7528 4.2433 94.9318 22.1720 122.4864 28.0309 7.6314 72.9083 288.4027 25.1487 24.4405 64.9479 161.5624 140.4625 131.3548 170.9547 410.4616 124.2499 21.7600 225.5257 288.3825 212.8971 170.3709 186.6100 178.0320 79.1879 167.6430 525.1859 279.7366 115.9902 40.3159 144.9172 13.2599 17.1057 177.4561 2757.8496 3591.7773 1216.5737 1875.9649 1083.3253 517.4730 68.9750 56.6754 150.8740 163.6628 140.0490 207.2900 184.3699 -0.01 0.04 0.04 0.04 0.04 -0.03 -0.02 0.02 0.03 0.49 0.33 0.11 -0.02 -0.04 0.03 -0.03 -0.11 -0.09 -0.12 -0.09 0.07 -0.13 -0.06 0.14 0.09 0.03 -0.13 0.06 -0.03 -0.13 -0.08 -0.10 -0.00 0.12 -0.01 -0.20 -0.03 -0.02 0.02 -0.03 -0.02 0.01 0.06 0.15 0.10 -0.18 0.42 0.35 -0.01 -0.12 -0.11 0.00 -0.08 -0.08 -0.06 -0.01 0.06 -0.01 0.02 0.03 0.01 -0.02 0.07 0.09 0.04 -0.03 -0.19 0.18 -0.15 0.25 0.01 -0.11 0.07 -0.01 -0.09 -0.05 -0.10 0.16 -0.07 -0.05 0.24 0.02 -0.08 0.14 0.01 -0.07 0.09 -0.04 -0.08 0.10 0.04 -0.04 0.21 0.29 0.05 -0.16 0.31 0.23 -0.29 -0.24 0.12 -0.12 -0.27 0.20 -0.14 -0.02 -0.04 -0.03 -0.11 0.01 -0.08 -0.02 -0.03 0.08 -0.12 -0.04 0.11 -0.13 -0.05 0.14 -0.07 -0.02 0.08 0.37 -0.09 0.02 0.04 -0.09 0.03 -0.14 0.13 -0.21 -0.10 0.02 0.06 0.00 0.05 0.12 -0.11 -0.08 0.16 -0.11 0.03 -0.01 -0.09 0.09 -0.07 -0.20 0.01 0.33 0.08 -0.04 -0.03 0.10 0.12 -0.14 0.32 -0.03 -0.08 0.29 -0.11 0.07 -0.07 0.16 -0.24 0.00 0.12 -0.21 -0.10 -0.03 0.11 -0.01 -0.15 -0.09 -0.03 -0.13 -0.08 0.01 -0.10 -0.09 -0.01 -0.01 -0.01 0.04 0.51 -0.13 0.00 0.22 0.06 0.10 -0.19 0.16 0.11 -0.11 0.31 -0.13 -0.04 -0.14 -0.09 0.01 -0.12 0.06 -0.10 0.12 -0.22 -0.07 -0.21 0.01 0.27 0.11 -0.01 0.07 0.27 0.04 0.02 -0.03 0.07 -0.03 -0.03 -0.00 0.09 -0.01 -0.00 0.07 -0.02 -0.00 -0.15 -0.05 -0.02 -0.13 0.20 -0.01 -0.09 0.12 -0.01 -0.11 0.20 -0.07 -0.03 0.05 0.15 -0.02 0.14 -0.14 0.02 0.05 -0.02 0.03 -0.17 0.06 -0.07 -0.35 -0.06 0.13 -0.17 -0.06 0.09 -0.12 -0.03 0.01 -0.12 -0.18 -0.01 -0.45 0.26 -0.02 0.10 0.32 0.29 -0.05 -0.05 -0.02 0.05 -0.03 -0.05 0.04 -0.10 0.01 0.01 -0.06 -0.00 0.03 -0.02 -0.08 0.12 0.05 -0.01 -0.03 0.02 0.00 -0.00 0.04 -0.00 -0.02 0.64 -0.04 0.24 0.05 0.04 -0.02 -0.03 0.04 -0.00 0.04 -0.01 -0.03 0.03 -0.01 -0.03 -0.02 0.03 0.06 -0.02 0.06 0.04 0.03 -0.00 -0.01 -0.04 0.05 0.08 0.01 0.01 0.02 -0.02 -0.08 0.05 -0.04 -0.10 -0.04 -0.43 0.50 0.17 -0.04 0.03 0.00 -0.05 -0.05 -0.05 0.06 0.00 -0.03 -0.18 -0.05 0.06 -0.14 -0.06 0.04 -0.15 -0.02 0.05 0.39 0.04 0.06 -0.18 -0.01 0.06 0.23 -0.01 0.07 0.02 0.18 0.06 0.05 0.11 -0.08 -0.03 -0.15 -0.11 -0.01 -0.16 -0.05 0.01 0.15 0.11 -0.01 -0.16 -0.14 -0.01 0.03 -0.04 0.08 0.34 -0.12 0.00 -0.02 -0.07 -0.22 0.40 -0.04 0.20 -0.03 0.09 0.15 -0.06 0.04 -0.14 -0.00 0.05 0.03 0.00 -0.03 0.02 0.00 -0.03 0.00 0.01 -0.01 0.01 -0.00 0.02 -0.58 -0.17 0.32 -0.02 0.02 0.01 0.02 -0.04 -0.00 0.01 -0.02 0.04 -0.00 0.01 0.01 0.00 0.02 0.01 0.02 -0.03 -0.00 -0.00 0.02 0.03 -0.02 -0.02 -0.01 0.27 0.66 0.05 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 0.02 0.00 -0.04 -0.01 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 -0.02 0.18 0.12 -0.21 0.01 -0.01 0.02 0.14 -0.11 0.19 -0.13 -0.15 -0.09 -0.24 -0.19 -0.16 -0.14 0.16 0.09 -0.10 0.16 0.22 -0.10 -0.27 -0.03 -0.14 0.09 -0.05 0.01 -0.01 0.02 0.01 -0.01 0.01 0.16 0.11 -0.21 0.16 0.23 -0.34 0.11 -0.11 0.22 0.07 -0.11 0.22 -0.04 -0.01 -0.01 -0.00 0.09 0.04 0.14 0.04 -0.00 -0.00 0.10 0.05 0.03 -0.20 0.25 0.07 -0.08 0.04 -0.01 0.54 0.28 -0.10 -0.14 -0.09 -0.12 -0.18 -0.15 0.11 -0.16 -0.07 0.12 -0.14 -0.13 -0.11 -0.19 -0.05 0.12 -0.10 0.06 -0.00 -0.01 -0.00 -0.04 -0.04 -0.06 -0.00 0.00 -0.00 -0.02 0.14 -0.12 -0.00 0.22 0.11 0.00 0.21 0.11 -0.15 0.02 0.04 -0.00 -0.03 -0.02 -0.02 -0.03 -0.01 -0.00 -0.02 -0.01 -0.10 -0.52 0.58 -0.01 0.02 -0.01 -0.03 -0.31 -0.15 -0.02 0.00 0.00 0.02 0.08 0.15 0.01 0.02 0.01 0.01 -0.04 0.09 -0.02 0.07 -0.10 0.05 -0.05 -0.13 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.04 0.00 0.07 0.19 -0.32 0.01 -0.00 -0.01 0.04 0.17 0.10 0.02 -0.02 -0.02 0.01 -0.02 0.04 0.02 -0.02 0.03 0.02 -0.02 0.04 0.10 -0.27 0.33 -0.02 0.02 -0.05 0.19 0.12 -0.07 0.01 0.01 0.00 -0.01 -0.07 -0.14 0.01 0.01 0.01 0.00 -0.04 0.07 0.02 -0.05 0.08 0.02 -0.06 -0.13 -0.03 0.02 -0.04 -0.03 0.02 -0.06 -0.00 0.06 -0.08 -0.04 -0.48 0.62 -0.01 -0.02 0.03 -0.20 0.04 -0.10 0.02 -0.02 0.03 0.08 -0.06 0.21 0.12 -0.03 0.18 0.08 -0.09 0.26 -0.03 0.11 -0.16 -0.08 0.11 -0.21 -0.20 -0.11 0.07 0.08 -0.04 -0.01 0.18 -0.09 -0.10 0.04 0.01 0.02 0.03 -0.01 0.02 0.07 -0.01 -0.03 -0.07 -0.08 -0.17 -0.15 0.11 -0.20 -0.19 0.14 -0.34 0.03 -0.01 0.00 0.06 0.29 -0.40 -0.08 -0.02 0.01 0.04 -0.03 0.10 0.06 -0.06 0.16 -0.05 0.14 0.10 0.04 0.12 0.08 -0.06 0.14 0.09 -0.06 -0.04 0.09 0.10 -0.10 0.06 0.34 -0.33 -0.39 0.07 -0.17 -0.09 0.16 -0.08 0.08 -0.14 0.03 0.01 -0.07 0.09 0.12 0.04 -0.07 -0.18 -0.18 0.01 -0.03 -0.02 0.02 -0.02 -0.08 0.03 -0.18 -0.08 -0.06 0.10 -0.09 -0.13 0.22 0.22 0.04 -0.09 0.12 0.07 -0.18 -0.18 0.12 0.10 0.00 0.23 0.03 0.14 0.20 0.03 -0.00 0.23 0.02 0.08 -0.05 0.03 0.13 -0.22 0.23 -0.25 -0.44 -0.07 0.18 -0.01 -0.00 0.25 0.08 0.15 -0.11 -0.15 -0.09 -0.08 -0.18 0.03 0.10 0.14 0.00 -0.01 -0.14 -0.06 0.04 -0.02 0.06 -0.00 -0.09 0.01 0.07 0.06 -0.10 0.07 0.01 -0.05 -0.19 -0.09 0.06 -0.14 -0.07 0.12 -0.12 0.20 0.06 -0.01 0.04 0.02 -0.02 0.07 0.01 -0.01 0.01 0.00 -0.09 -0.25 0.28 0.01 -0.00 0.01 -0.02 0.63 0.35 0.05 0.01 0.01 -0.02 -0.12 -0.23 -0.04 0.01 -0.00 -0.06 0.09 -0.17 0.08 -0.13 0.12 -0.08 0.14 0.26 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.02 0.05 0.10 -0.20 0.02 -0.11 -0.08 0.06 0.01 0.02 -0.00 0.05 0.04 0.26 0.02 0.03 0.28 0.03 0.09 0.30 0.02 0.06 -0.02 -0.01 0.01 -0.13 -0.20 0.21 0.09 0.06 -0.02 -0.15 0.10 0.04 -0.27 0.08 0.01 -0.17 -0.11 -0.05 -0.08 -0.00 0.02 -0.05 -0.03 -0.00 -0.35 -0.17 -0.20 0.01 0.03 -0.05 0.04 -0.26 0.35 -0.01 -0.01 0.02 -0.01 0.00 -0.00 0.06 0.00 -0.02 0.03 0.02 -0.04 0.27 -0.01 -0.01 0.05 -0.02 0.03 0.04 0.07 -0.09 -0.04 -0.11 0.06 0.01 -0.05 0.06 0.04 0.22 -0.23 -0.04 -0.21 -0.04 -0.03 0.01 -0.01 -0.03 0.10 0.16 -0.03 -0.02 -0.07 0.05 0.18 -0.16 -0.02 0.05 -0.08 0.08 0.34 0.66 -0.01 -0.02 0.02 -0.01 0.21 -0.23 -0.01 0.01 -0.02 -0.01 -0.07 0.10 0.01 0.00 0.03 0.05 -0.05 0.04 0.07 -0.01 0.00 -0.03 -0.00 0.02 -0.01 0.01 -0.05 0.07 -0.05 -0.09 -0.01 -0.02 0.03 -0.20 -0.06 0.10 -0.00 -0.27 -0.15 -0.00 -0.01 0.03 0.21 -0.27 -0.45 0.01 0.01 -0.03 0.04 0.08 -0.04 0.00 -0.04 0.07 0.09 0.17 0.31 0.02 0.03 -0.05 0.10 -0.28 0.49 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.06 -0.08 0.14 -0.04 -0.04 0.03 -0.06 -0.05 0.06 0.01 0.03 0.03 0.02 -0.01 0.03 -0.04 -0.32 0.32 -0.09 0.11 0.17 0.02 -0.02 -0.06 -0.08 0.31 0.54 0.03 0.02 -0.01 0.02 0.09 -0.14 -0.02 0.13 -0.18 -0.05 0.11 0.17 0.01 0.06 -0.06 -0.00 -0.29 0.28 -0.01 0.01 -0.02 -0.02 -0.08 0.11 0.01 -0.02 0.01 0.08 -0.06 0.06 0.00 0.03 -0.05 -0.01 0.04 0.04 -0.03 0.08 0.01 0.06 -0.09 -0.08 0.01 0.02 -0.02 -0.32 0.51 -0.46 -0.01 0.12 0.08 0.01 -0.01 -0.03 0.00 0.13 0.22 -0.01 -0.01 0.01 -0.05 -0.11 0.05 0.01 0.05 -0.13 0.07 -0.08 -0.12 0.02 -0.06 -0.02 0.19 -0.03 0.43 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.00 -0.01 -0.00 0.01 0.01 0.02 0.02 0.04 0.11 -0.00 -0.02 0.03 -0.06 0.06 -0.04 -0.04 -0.06 0.04 -0.03 0.04 -0.06 0.00 -0.06 0.06 0.41 0.16 -0.28 0.02 0.00 -0.02 -0.30 0.07 0.11 -0.03 0.01 -0.03 -0.05 -0.17 0.20 0.04 -0.12 0.13 0.43 0.08 0.13 0.00 0.01 -0.01 -0.01 -0.05 0.03 0.02 -0.02 0.03 0.04 0.13 -0.18 -0.03 -0.01 0.01 -0.38 0.18 -0.19 0.07 0.06 -0.03 0.02 -0.01 -0.00 -0.02 0.08 -0.11 -0.02 -0.08 -0.00 0.03 0.03 -0.02 0.06 -0.10 0.10 -0.17 0.13 0.21 -0.04 -0.00 0.01 0.40 -0.03 -0.03 -0.05 0.02 -0.01 -0.12 -0.30 0.29 -0.03 0.16 -0.27 0.58 0.00 0.00 -0.00 0.02 0.00 -0.04 0.00 -0.07 -0.01 -0.00 -0.01 -0.03 -0.05 0.09 0.02 -0.00 -0.02 0.16 0.03 0.11 0.01 -0.06 0.07 0.01 0.01 -0.02 0.11 -0.07 -0.03 0.04 0.03 -0.02 -0.01 0.02 -0.03 0.01 0.00 -0.00 0.35 0.23 -0.13 -0.04 -0.00 0.00 0.56 0.03 0.07 0.02 -0.00 0.00 0.09 0.17 -0.04 -0.13 0.32 -0.26 -0.24 0.02 0.03 -0.00 -0.00 0.00 -0.01 0.02 -0.03 0.01 -0.01 0.01 0.02 0.06 -0.09 -0.02 -0.04 0.03 -0.31 0.12 -0.13 -0.12 -0.13 0.05 0.00 -0.00 0.01 0.30 -0.13 -0.18 -0.02 0.06 0.06 -0.01 -0.03 0.03 -0.02 0.03 -0.03 -0.07 0.05 0.07 0.01 -0.00 -0.03 -0.06 0.04 0.06 -0.01 -0.00 -0.01 0.26 0.18 0.43 -0.31 0.24 0.47 0.06 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.04 -0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 -0.02 0.07 -0.18 -0.06 -0.29 -0.18 -0.07 -0.02 -0.00 0.00 0.11 -0.06 -0.07 -0.01 0.03 0.01 0.05 0.07 -0.08 -0.00 0.01 -0.01 -0.04 0.01 0.03 0.01 0.02 0.02 -0.11 -0.01 -0.03 0.00 -0.01 -0.02 0.32 0.26 0.41 0.24 -0.22 -0.26 -0.11 0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.04 -0.03 0.08 -0.01 -0.02 -0.02 0.03 0.56 0.32 -0.03 0.01 -0.03 0.02 -0.00 0.00 0.01 -0.02 0.05 0.02 0.04 0.02 0.04 0.07 -0.08 -0.01 0.01 -0.01 -0.02 -0.07 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 0.01 0.01 -0.23 -0.17 -0.32 -0.29 0.22 0.38 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.03 -0.02 0.07 0.01 -0.02 -0.01 0.00 0.62 0.32 -0.08 -0.06 -0.03 -0.01 -0.01 -0.01 -0.03 -0.32 0.59 0.45 0.51 -0.07 -0.00 -0.00 0.00 0.00 0.06 -0.07 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.04 -0.02 -0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.01 0.01 -0.01 0.16 0.07 0.10 -0.01 -0.02 0.01 0.01 0.05 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.02 0.01 0.06 -0.12 -0.02 0.01 -0.00 -0.03 0.05 -0.06 0.48 -0.19 -0.46 0.00 0.00 -0.00 0.07 -0.07 0.07 -0.01 -0.00 0.00 0.01 0.01 -0.03 -0.13 0.06 0.08 0.00 -0.00 0.00 0.03 0.02 0.03 -0.01 -0.02 0.07 -0.03 -0.01 -0.01 -0.02 0.01 0.02 -0.04 0.08 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 0.03 -0.26 0.61 -0.00 -0.00 0.01 0.46 -0.23 -0.25 0.08 0.18 0.04 -0.00 -0.00 0.00 -0.01 0.02 -0.02 0.02 -0.02 -0.02 0.01 0.03 0.01 -0.14 0.04 0.03 -0.01 0.02 0.02 -0.22 -0.17 -0.27 0.23 -0.19 -0.23 0.10 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.44 -0.32 -0.03 0.05 0.03 -0.05 -0.20 -0.12 0.52 -0.45 -0.13 0.23 0.00 -0.00 0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.07 0.03 0.04 0.00 0.00 -0.01 0.02 -0.01 0.06 0.05 -0.05 -0.03 0.01 0.02 0.04 0.01 0.00 -0.01 -0.00 -0.04 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.27 -0.39 0.38 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.55 0.15 0.11 0.00 -0.00 -0.00 0.27 0.09 -0.19 -0.00 0.00 -0.00 0.06 0.02 0.03 -0.01 -0.01 0.01 0.03 0.11 -0.08 0.01 -0.06 0.05 0.10 -0.03 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.01 0.01 0.32 -0.37 -0.32 -0.04 0.00 -0.00 0.32 -0.10 0.23 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.04 0.03 -0.02 -0.05 0.05 0.04 -0.02 -0.01 -0.00 0.68 -0.14 -0.09 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.03 0.02 0.00 -0.00 -0.01 -0.06 -0.02 -0.03 0.33 0.40 0.47 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.03 0.04 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.03 0.02 -0.34 -0.09 -0.07 -0.04 0.01 0.00 0.28 0.09 -0.21 -0.01 0.01 -0.01 0.14 0.04 0.07 -0.03 -0.02 0.02 0.11 0.35 -0.24 0.03 -0.15 0.12 0.32 -0.09 -0.15 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.01 -0.21 0.22 0.22 -0.04 0.00 -0.00 0.36 -0.11 0.25 0.03 0.01 0.04 0.00 0.00 0.00 -0.04 0.01 0.03 0.01 -0.03 -0.02 0.05 0.01 0.01 0.02 -0.01 -0.00 -0.05 -0.01 0.05 0.04 -0.02 0.03 -0.44 -0.13 -0.21 -0.03 -0.02 0.02 0.12 0.36 -0.23 -0.14 0.49 -0.35 0.31 -0.09 -0.15 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.03 0.01 -0.00 0.00 -0.10 0.04 -0.06 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.03 0.04 0.00 0.04 -0.05 -0.04 -0.13 -0.04 -0.03 0.01 -0.00 0.00 0.30 0.13 -0.20 0.02 -0.01 0.02 -0.28 -0.08 -0.14 0.03 0.02 -0.02 -0.12 -0.36 0.22 -0.10 0.32 -0.22 -0.31 0.09 0.14 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.08 0.08 0.09 -0.04 0.00 -0.00 0.37 -0.15 0.24 -0.06 -0.02 -0.07 -0.00 -0.03 -0.02 -0.17 0.20 -0.33 -0.03 0.66 0.37 -0.00 -0.00 -0.00 -0.07 0.04 -0.03 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.06 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.02 0.07 -0.02 -0.06 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.23 -0.14 0.39 -0.04 0.01 -0.02 0.53 -0.45 0.05 -0.24 -0.08 0.05 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.03 -0.02 -0.03 -0.00 0.01 -0.00 -0.05 -0.07 -0.01 -0.05 0.09 -0.00 0.01 0.03 0.03 -0.00 0.00 -0.00 0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.50 0.24 0.34 0.00 -0.08 -0.04 0.38 0.51 0.25 -0.00 0.04 0.02 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 0.02 -0.01 0.00 0.00 0.01 0.05 -0.02 -0.02 -0.05 -0.01 -0.02 0.01 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 -0.39 0.52 0.29 -0.07 0.01 -0.03 0.36 0.49 0.27 0.19 -0.15 0.29 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.04 -0.01 -0.02 0.04 0.01 0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.34 -0.48 -0.23 -0.01 0.02 -0.04 -0.15 -0.21 -0.13 0.49 -0.36 0.68 -0.00 0.00 0.00 0.02 0.01 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 -0.01 0.00 0.00 -0.01 -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 -0.15 0.23 0.10 -0.00 0.00 -0.00 0.02 0.02 0.01 0.00 -0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 -0.04 0.03 -0.07 0.02 0.01 0.01 0.01 0.03 -0.01 0.02 -0.01 -0.01 -0.28 0.16 0.10 -0.37 -0.22 -0.13 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.03 0.02 -0.03 -0.48 -0.31 0.59 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.03 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 0.01 0.01 0.05 -0.02 -0.04 0.02 0.01 0.58 -0.35 -0.21 -0.56 -0.34 -0.20 -0.01 0.05 -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 0.05 0.03 -0.07 0.03 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.03 -0.01 -0.01 -0.01 -0.05 0.02 -0.03 0.02 0.01 0.50 -0.30 -0.18 0.45 0.27 0.16 -0.01 0.05 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.02 -0.32 -0.21 0.41 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 -0.00 0.13 0.49 0.51 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 -0.05 -0.01 -0.02 0.59 -0.26 -0.25 -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 -0.00 0.00 0.19 -0.50 -0.45 -0.00 -0.00 -0.00 -0.02 0.01 -0.03 -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 0.00 0.00 -0.05 0.01 0.01 0.57 0.32 0.28 0.00 0.00 -0.00 -0.02 -0.01 0.03 -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 0.07 -0.04 0.08 -0.00 -0.06 0.03 0.02 0.86 -0.47 0.00 -0.01 0.00 -0.00 0.00 0.00 0.05 0.01 0.03 0.00 0.09 -0.04 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 -0.01 -0.00 0.01 0.01 -0.01 -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 -0.09 0.05 -0.10 0.00 0.00 -0.00 -0.00 -0.07 0.04 0.00 -0.06 0.03 -0.06 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.88 -0.43 -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 0.01 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 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.58 -0.37 0.70 0.00 0.01 -0.00 -0.00 -0.11 0.06 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.12 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.01 -0.03 0.02 -0.05 -0.05 -0.02 0.03 -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 -0.16 -0.47 -0.49 -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 -0.03 0.05 0.05 0.63 -0.25 -0.24 -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 -0.00 0.00 -0.23 0.51 0.45 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.05 -0.04 0.58 0.29 0.25 -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 910.97197 2419.38005 2432.05593 0.99998 -0.00153 0.00631 0.00268 0.98256 -0.18592 -0.00592 0.18594 0.98254 asymmetric 1 0.09508 0.03580 0.03561 1.98112 0.74595 0.74206 409971.6 7.97 62.17 96.11 106.64 140.32 148.78 185.28 268.38 271.98 370.29 379.67 385.39 389.38 393.64 404.86 449.75 479.38 501.19 521.22 580.46 639.21 719.26 752.65 988.87 1109.56 1168.91 1234.44 1317.02 1398.13 1892.54 2288.64 2308.02 2312.41 2327.99 2336.57 2470.22 2550.66 3670.39 3842.31 4159.49 4809.34 4840.41 4927.96 5414.81 5431.89 5492.69 5493.10 5501.87 5529.57 5544.72 0.156150 0.171387 0.172331 0.112600 -459.159620 -459.144383 -459.143439 -459.203170 107.547 49.545 125.714 0.000 0.000 0.000 0.889 2.981 39.977 0.889 2.981 30.062 105.769 43.583 55.675 1 0.593 1.987 9.184 2 0.595 1.980 5.106 3 0.598 1.970 4.245 4 0.599 1.966 4.041 5 0.603 1.951 3.503 6 0.605 1.946 3.389 7 0.611 1.924 2.964 8 0.632 1.858 2.262 9 0.633 1.855 2.237 10 0.667 1.750 1.680 11 0.670 1.739 1.636 12 0.673 1.732 1.610 13 0.674 1.727 1.592 14 0.676 1.722 1.573 15 0.681 1.708 1.525 16 0.701 1.650 1.349 17 0.715 1.609 1.245 18 0.726 1.579 1.174 19 0.736 1.550 1.112 20 0.769 1.463 0.950 21 0.804 1.374 0.813 22 0.855 1.250 0.658 23 0.878 1.199 0.603 0.161294e-51 -51.792381 -119.256364 0.107532e+21 20.031539 46.124323 0.434673e-65 -65.361837 -150.501192 1 0.373891e+02 1.572745 3.621379 2 0.478681e+01 0.680046 1.565864 3 0.308872e+01 0.489778 1.127755 4 0.278107e+01 0.444212 1.022836 5 0.210537e+01 0.323329 0.744493 6 0.198335e+01 0.297399 0.684786 7 0.158362e+01 0.199652 0.459716 8 0.107429e+01 0.031121 0.071660 9 0.105910e+01 0.024936 0.057418 10 0.755664e+00 -0.121671 -0.280159 11 0.734628e+00 -0.133932 -0.308390 12 0.722284e+00 -0.141292 -0.325337 13 0.713873e+00 -0.146379 -0.337050 14 0.705086e+00 -0.151758 -0.349436 15 0.682752e+00 -0.165737 -0.381624 16 0.604012e+00 -0.218955 -0.504162 17 0.559689e+00 -0.252053 -0.580374 18 0.530217e+00 -0.275546 -0.634468 19 0.505184e+00 -0.296550 -0.682832 20 0.440673e+00 -0.355884 -0.819453 21 0.387781e+00 -0.411413 -0.947313 22 0.328790e+00 -0.483081 -1.112335 23 0.307675e+00 -0.511908 -1.178711 0.289790e+07 6.462083 14.879496 1 0.378924e+02 1.578553 3.634752 2 0.531285e+01 0.725328 1.670129 3 0.362892e+01 0.559778 1.288936 4 0.332566e+01 0.521878 1.201668 5 0.266393e+01 0.425523 0.979803 6 0.254540e+01 0.405756 0.934288 7 0.216068e+01 0.334591 0.770424 8 0.168495e+01 0.226586 0.521734 9 0.167119e+01 0.223026 0.513537 10 0.140611e+01 0.148018 0.340824 11 0.138864e+01 0.142589 0.328324 12 0.137846e+01 0.139394 0.320968 13 0.137156e+01 0.137214 0.315948 14 0.136438e+01 0.134934 0.310697 15 0.134626e+01 0.129128 0.297328 16 0.128411e+01 0.108603 0.250067 17 0.125050e+01 0.097084 0.223544 18 0.122879e+01 0.089477 0.206027 19 0.121078e+01 0.083066 0.191266 20 0.116648e+01 0.066876 0.153989 21 0.113275e+01 0.054135 0.124650 22 0.109842e+01 0.040767 0.093870 23 0.108708e+01 0.036262 0.083496 0.100000e+01 0.000000 0.000000 0.447733e+08 7.651019 17.617123 0.828776e+06 5.918437 13.627705 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1796 1.3093 1.2361 2.1526 22.0311 -27.5768 -37.1701 -3.1329 6.9788 -1.7682 36.2697 -13.3382 -22.9315 -3.1329 6.9788 -1.7682 -21.7983 12.4891 22.7079 -0.7738 -20.9655 61.9183 -6.1647 13.9194 -15.8078 3.1664 -112.3715 -201.8170 -305.9140 -24.3483 44.5014 1.4949 -12.7447 27.1941 -6.9073 -219.4590 -128.6341 -120.7903 1.8039 3.2783 -10.8540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.31577 1.529E-9 1.635E-4 0.1561499 0.1713866 -459.1443834 -459.1434392 -459.20317 -8.8218659,11.7357627,-2.9138968,14.6328416,4.4291664,15.6968576 C01 [X(H13O6)] 0.8358164 0.094969 0.0981401 -1.221106 -0.1128546 0.201043 -0.120091 -1.4750083 -0.1634334 0.1964652 -0.1533137 -0.8706792 0.5996718 -0.3454678 -0.3133606 -0.3291951 0.8687524 0.5246699 -0.2981955 0.5457698 0.943088 0.3627968 0.0750704 0.0052907 0.0924716 1.4961315 -0.2201065 0.0013524 -0.2580657 0.4457827 0.3306036 -0.0174315 -0.0144032 -0.0511202 0.4098802 -0.0388287 -0.0437958 -0.030868 0.4028887 0.4074745 -0.017129 0.0027842 0.0228484 0.3481827 -0.0481904 0.0265048 -0.0571508 0.4097761 0.402128 -0.0488234 -0.0238835 -0.0231955 0.3262334 -0.0074224 -0.0330862 -0.0584631 0.3832581 -1.2237015 -0.1245037 0.0385258 -0.1114826 -0.8534734 -0.2376721 0.0103243 -0.22016 -0.9140506 0.4274074 -0.0157213 0.0048339 -0.0388061 0.3244124 0.0561414 0.0005417 0.0058729 0.3869556 -1.0906174 -0.0126742 0.1212503 0.0068533 -1.0700034 -0.2717067 0.1171692 -0.2900748 -0.8393119 0.9189841 0.2571307 0.0684035 0.2677739 0.5645238 0.0538057 0.0442692 0.0358739 0.3468775 0.4620528 -0.1293419 -0.1166608 -0.1236129 0.6005314 0.3210313 -0.1102104 0.3382822 0.7620338 0.4218453 -0.0097645 -0.0474565 -0.0187838 0.4063528 0.004568 -0.0016866 0.0286104 0.3146254 -0.7204745 -0.0236183 0.0110251 -0.0367561 -1.0669298 0.1926771 0.0163097 0.2377285 -0.7443241 0.4122756 0.0162094 -0.0068137 -0.021733 0.3481094 -0.0498619 -0.0302533 -0.0524236 0.4089125 -0.7076375 0.0792028 -0.0615195 0.0844664 -0.7315008 0.1460417 -0.0663745 0.1268765 -1.0130913 0.3758784 -0.0427866 -0.0513284 -0.010858 0.3709366 -0.0580481 -0.01858 -0.0578183 0.3932453 -1.1013183 0.0259335 -0.0601462 0.0157308 -0.80639 -0.0540076 -0.0550995 -0.0364526 -1.1958383 0.5277052 -0.062144 0.2497092 -0.0840122 0.3596765 -0.1510941 0.2573988 -0.1036779 0.969302 1.416032 0.5087142 -0.0072932 0.4795024 0.5795826 0.0014368 -0.0130538 -0.0005457 0.4105497 60.953657|1.4982877|61.7165049|-1.1186925|1.9910636|59.2500153 0.000653226 0.000286424 0.000331080 -0.000188594 -0.000182885 -0.000087826 -0.000100999 0.000170535 -0.000084357 -0.000023657 0.000150145 0.000121957 -0.000067831 0.000128572 0.000119786 0.000050438 -0.000056695 0.000098701 0.000072024 0.000116257 -0.000098338 -0.000109841 -0.000065027 0.000131687 -0.000131374 -0.000110237 0.000230903 0.000051209 0.000124497 -0.000150654 -0.000109939 -0.000175089 -0.000120032 0.000058103 0.000036770 -0.000070844 0.000028656 -0.000206832 -0.000306792 0.000064931 0.000096275 0.000067532 0.000106953 -0.000089436 -0.000221553 -0.000007216 -0.000093935 -0.000035460 0.000099538 -0.000116207 -0.000065408 -0.000192875 0.000173783 0.000109640 -0.000252752 -0.000186914 0.000029977 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:-.932,-.8979,-1.5388;-1.3969,-.3133,-.835;-.9559,-1.865,-1.236;2.6521,1.337,2.9584;-.2595,-3.8683,-1.0411;.6554,2.7883,.3533;1.4274,.0781,-1.3635;1.7106,.5459,-2.16;-1.8901,.728,.1914;-1.0485,1.1825,.4311;1.237,.7776,-.6946;-2.197,.3001,1.0014;-1.0268,-3.3664,-.7334;-1.7936,-3.8211,-1.108;1.6902,1.4058,3.0214;1.5342,2.1497,3.618;.587,1.847,.5576;1.0042,1.7285,1.4433;.0413,-.5706,-1.5451; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.932,-.8979,-1.5388;-1.3969,-.3133,-.835;-.9559,-1.865,-1.236;2.6521,1.337,2.9584;-.2595,-3.8683,-1.0411;.6554,2.7883,.3533;1.4274,.0781,-1.3635;1.7106,.5459,-2.16;-1.8901,.728,.1914;-1.0485,1.1825,.4311;1.237,.7776,-.6946;-2.197,.3001,1.0014;-1.0268,-3.3664,-.7334;-1.7936,-3.8211,-1.108;1.6902,1.4058,3.0214;1.5342,2.1497,3.618;.587,1.847,.5576;1.0042,1.7285,1.4433;.0413,-.5706,-1.5451; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF38 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 30 287.9184114105 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) -0.0133303601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026237 0.000000 1.013670 1.662239 0.000000 6.169730 5.788592 6.392432 0.000000 3.086024 3.738255 2.129878 7.181121 0.000000 4.437125 3.904331 5.174479 3.588834 6.862373 0.000000 2.559365 2.899874 3.077678 4.665176 4.303954 3.299830 0.000000 3.074712 3.485707 3.711641 5.264093 4.961713 3.529698 0.966121 0.000000 2.560260 1.543052 3.103790 5.353370 5.030274 3.278837 3.721049 4.304344 0.000000 2.867441 1.990445 3.474918 4.483925 5.319864 2.342616 3.251271 3.838207 0.986080 0.000000 2.867839 2.854278 3.476332 3.957233 4.893238 2.340814 0.986433 1.557424 3.250543 2.579643 0.000000 3.080277 2.094993 3.351708 5.330922 5.030064 3.840237 4.333466 5.032345 0.966098 1.556602 3.859615 0.000000 2.598294 3.077153 1.584881 7.020371 0.967121 6.472336 4.276074 4.983412 4.285358 4.695666 4.722131 4.221647 0.000000 3.077820 3.540707 2.131789 7.931337 1.536361 7.198420 5.064023 5.697094 4.731954 5.287730 5.522967 4.647195 0.967030 0.000000 5.742668 5.230411 5.985384 0.966366 6.936917 3.178193 4.589027 5.252299 4.613754 3.776244 3.795811 4.518110 6.652375 7.517249 0.000000 6.477874 5.872578 6.773436 1.531375 7.819247 3.440739 5.396179 5.999089 5.048646 4.214544 4.535350 4.918293 7.478009 8.310219 0.966284 0.000000 3.773176 3.246846 4.401859 3.207585 5.994781 0.965649 2.743403 3.215745 2.742677 1.769845 1.770362 3.215661 5.608085 6.369372 2.735310 3.217916 0.000000 4.420377 3.889051 4.892187 2.272532 6.252460 1.559808 3.283486 3.857658 3.308339 2.352906 2.351363 3.533154 5.900911 6.718234 1.750741 2.277665 0.986178 0.000000 1.026901 1.624437 1.662939 5.544083 3.349557 3.906841 1.541154 2.100287 2.903800 2.857714 1.992646 3.500424 3.100985 3.758151 5.241918 6.023836 3.250244 3.891472 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:1.8997,.3347,-.6336;1.2719,-.3804,-1.018;2.432,-.0661,.1302;-3.7053,-.0396,1.9178;3.4754,-.0814,1.987;-2.4608,.7111,-1.3635;.1392,1.985,.2195;.1384,2.8264,-.2553;.1458,-1.2647,-1.5931;-.6586,-.7836,-1.2868;-.663,1.5014,-.0896;.12,-2.125,-1.1541;3.254,-.7345,1.309;4.1043,-1.0688,.9921;-3.3984,-.7265,1.3114;-4.2057,-1.1275,.9632;-1.8731,.3546,-.6853;-2.4586,-.013,.018;1.2719,1.0583,-.2637; 1.9811161 0.7459519 0.7420640 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= 3.06D-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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315770029977 -459.315770030 1 4.576698153565e+02 -1.651387068840e+03 4.464867084423e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT42S Tue Jul 18 19:22:47 2023 -19.17967 -19.15219 -19.14250 -19.13940 -19.13913 -19.13673 -1.08456 -1.03889 -1.03510 -1.02716 -1.02657 -1.01296 -0.58475 -0.57083 -0.55153 -0.54897 -0.54579 -0.54306 -0.54140 -0.44894 -0.43196 -0.41634 -0.41482 -0.40278 -0.39052 -0.35189 -0.34073 -0.33987 -0.33664 -0.33429 0.00542 0.02727 0.04970 0.05576 0.07955 0.09735 0.10393 0.11451 0.11912 0.12554 0.12995 0.14301 0.15214 0.15676 0.15856 0.17499 0.18011 0.18823 0.19300 0.20124 0.20563 0.21137 0.22956 0.23590 0.24504 0.25251 0.25978 0.26771 0.28024 0.28814 0.28893 0.29296 0.32771 0.33612 0.37003 0.43860 0.44806 0.47984 0.48900 0.49079 0.49980 0.50648 0.51690 0.52437 0.54546 0.58378 0.58666 0.62490 0.63650 0.64205 0.89040 0.92042 0.92376 0.93041 0.94502 0.96292 0.96773 0.97792 0.99085 1.00578 1.01296 1.02475 1.02730 1.05948 1.07328 1.09312 1.10272 1.11288 1.14245 1.18068 1.21699 1.25221 1.26373 1.27595 1.28751 1.29562 1.31040 1.31726 1.34407 1.37218 1.38944 1.40862 1.41433 1.43183 1.48468 1.54288 1.55628 1.57593 1.57886 1.59569 1.61164 1.63340 1.65127 1.69010 1.71670 1.73713 1.79983 1.85075 1.89074 1.96223 1.96612 1.99960 2.01288 2.03009 2.05899 2.08462 2.12807 2.22168 2.23668 2.24894 2.28594 2.35211 2.38420 2.54682 2.55644 2.56174 2.56274 2.59689 2.60318 2.65208 2.69210 2.72741 2.74576 2.77466 2.78475 2.80959 3.08014 3.09401 3.10074 3.10410 3.10763 3.12253 3.13306 3.14418 3.16366 3.17972 3.25619 3.27813 3.28662 3.29470 3.30698 3.31533 3.33383 3.47693 3.65271 3.66915 3.67119 3.70265 3.72562 3.82489 3.86011 3.86450 3.86864 3.89739 3.90642 3.92805 4.94646 4.95599 4.96148 4.96601 5.02461 5.11493 5.34307 5.35444 5.36795 5.38900 5.45798 5.58123 5.58866 5.62526 5.65479 5.66701 5.70513 5.73063 49.83079 49.84874 49.87242 49.87874 49.89371 49.93295 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 -0.680478 0.504196 0.527670 0.329906 0.337881 0.332612 -0.736098 0.335614 -0.708511 0.431640 0.439948 0.322350 -0.648477 0.340697 -0.652790 0.330746 -0.773414 0.459821 0.506686 1.00000 -1.1796 1.3093 1.2361 2.1526 22.0311 -27.5768 -37.1701 -3.1329 6.9788 -1.7682 36.2697 -13.3382 -22.9315 -3.1329 6.9788 -1.7682 -21.7983 12.4891 22.7079 -0.7738 -20.9655 61.9183 -6.1647 13.9194 -15.8078 3.1664 -112.3714 -201.8169 -305.9140 -24.3483 44.5014 1.4949 -12.7447 27.1941 -6.9073 -219.4590 -128.6341 -120.7903 1.8039 3.2783 -10.8540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF38 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.31577 RMSD=2.164e-09 Dipole=0.8358168,0.0949688,0.0981403 Quadrupole=-8.8218668,11.7357639,-2.9138971,14.632842,4.429165,15.6968583 PG=C01 [X(H13O6)] 0 -0.9320324056 -0.8978814556 -1.5387966209 0 -1.3968881687 -0.3132627577 -0.8350264236 0 -0.9558909957 -1.8649698782 -1.2359808905 0 2.6520934245 1.3370323127 2.9583990269 0 -0.2594713251 -3.8683131254 -1.0410601799 0 0.6553672679 2.7883368443 0.3533019736 0 1.4274254477 0.07812839 -1.363547254 0 1.7105735621 0.54591624 -2.1600337932 0 -1.8900980311 0.7279537185 0.1914350403 0 -1.0485128092 1.1825386035 0.4311028688 0 1.2369726973 0.7775856514 -0.6945644992 0 -2.1970088816 0.3001051756 1.0014332602 0 -1.0267674589 -3.3663854979 -0.733410746 0 -1.7936462794 -3.8210656642 -1.1079911411 0 1.6902355151 1.405793414 3.0213596005 0 1.5342314373 2.1496766922 3.6180220432 0 0.5869666777 1.8470321228 0.5576165916 0 1.0041785809 1.7285076406 1.4432994489 0 0.0412933478 -0.570585233 -1.5451077829 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 scrf=(smd,Solvent=Water) 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:-.932,-.8979,-1.5388;-1.3969,-.3133,-.835;-.9559,-1.865,-1.236;2.6521,1.337,2.9584;-.2595,-3.8683,-1.0411;.6554,2.7883,.3533;1.4274,.0781,-1.3635;1.7106,.5459,-2.16;-1.8901,.728,.1914;-1.0485,1.1825,.4311;1.237,.7776,-.6946;-2.197,.3001,1.0014;-1.0268,-3.3664,-.7334;-1.7936,-3.8211,-1.108;1.6902,1.4058,3.0214;1.5342,2.1497,3.618;.587,1.847,.5576;1.0042,1.7285,1.4433;.0413,-.5706,-1.5451; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF38 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 30 287.9184114105 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) -0.0133303601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026237 0.000000 1.013670 1.662239 0.000000 6.169730 5.788592 6.392432 0.000000 3.086024 3.738255 2.129878 7.181121 0.000000 4.437125 3.904331 5.174479 3.588834 6.862373 0.000000 2.559365 2.899874 3.077678 4.665176 4.303954 3.299830 0.000000 3.074712 3.485707 3.711641 5.264093 4.961713 3.529698 0.966121 0.000000 2.560260 1.543052 3.103790 5.353370 5.030274 3.278837 3.721049 4.304344 0.000000 2.867441 1.990445 3.474918 4.483925 5.319864 2.342616 3.251271 3.838207 0.986080 0.000000 2.867839 2.854278 3.476332 3.957233 4.893238 2.340814 0.986433 1.557424 3.250543 2.579643 0.000000 3.080277 2.094993 3.351708 5.330922 5.030064 3.840237 4.333466 5.032345 0.966098 1.556602 3.859615 0.000000 2.598294 3.077153 1.584881 7.020371 0.967121 6.472336 4.276074 4.983412 4.285358 4.695666 4.722131 4.221647 0.000000 3.077820 3.540707 2.131789 7.931337 1.536361 7.198420 5.064023 5.697094 4.731954 5.287730 5.522967 4.647195 0.967030 0.000000 5.742668 5.230411 5.985384 0.966366 6.936917 3.178193 4.589027 5.252299 4.613754 3.776244 3.795811 4.518110 6.652375 7.517249 0.000000 6.477874 5.872578 6.773436 1.531375 7.819247 3.440739 5.396179 5.999089 5.048646 4.214544 4.535350 4.918293 7.478009 8.310219 0.966284 0.000000 3.773176 3.246846 4.401859 3.207585 5.994781 0.965649 2.743403 3.215745 2.742677 1.769845 1.770362 3.215661 5.608085 6.369372 2.735310 3.217916 0.000000 4.420377 3.889051 4.892187 2.272532 6.252460 1.559808 3.283486 3.857658 3.308339 2.352906 2.351363 3.533154 5.900911 6.718234 1.750741 2.277665 0.986178 0.000000 1.026901 1.624437 1.662939 5.544083 3.349557 3.906841 1.541154 2.100287 2.903800 2.857714 1.992646 3.500424 3.100985 3.758151 5.241918 6.023836 3.250244 3.891472 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:1.8997,.3347,-.6336;1.2719,-.3804,-1.018;2.432,-.0661,.1302;-3.7053,-.0396,1.9178;3.4754,-.0814,1.987;-2.4608,.7111,-1.3635;.1392,1.985,.2195;.1384,2.8264,-.2553;.1458,-1.2647,-1.5931;-.6586,-.7836,-1.2868;-.663,1.5014,-.0896;.12,-2.125,-1.1541;3.254,-.7345,1.309;4.1043,-1.0688,.9921;-3.3984,-.7265,1.3114;-4.2057,-1.1275,.9632;-1.8731,.3546,-.6853;-2.4586,-.013,.018;1.2719,1.0583,-.2637; 1.9811161 0.7459519 0.7420640 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= 3.06D-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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315770029977 -459.315770030 1 4.576698153565e+02 -1.651387068840e+03 4.464867084423e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT256.399S Tue Jul 18 19:23:24 2023 -19.17967 -19.15219 -19.14250 -19.13940 -19.13913 -19.13673 -1.08456 -1.03889 -1.03510 -1.02716 -1.02657 -1.01296 -0.58475 -0.57083 -0.55153 -0.54897 -0.54579 -0.54306 -0.54140 -0.44894 -0.43196 -0.41634 -0.41482 -0.40278 -0.39052 -0.35189 -0.34073 -0.33987 -0.33664 -0.33429 0.00542 0.02727 0.04970 0.05576 0.07955 0.09735 0.10393 0.11451 0.11912 0.12554 0.12995 0.14301 0.15214 0.15676 0.15856 0.17499 0.18011 0.18823 0.19300 0.20124 0.20563 0.21137 0.22956 0.23590 0.24504 0.25251 0.25978 0.26771 0.28024 0.28814 0.28893 0.29296 0.32771 0.33612 0.37003 0.43860 0.44806 0.47984 0.48900 0.49079 0.49980 0.50648 0.51690 0.52437 0.54546 0.58378 0.58666 0.62490 0.63650 0.64205 0.89040 0.92042 0.92376 0.93041 0.94502 0.96292 0.96773 0.97792 0.99085 1.00578 1.01296 1.02475 1.02730 1.05948 1.07328 1.09312 1.10272 1.11288 1.14245 1.18068 1.21699 1.25221 1.26373 1.27595 1.28751 1.29562 1.31040 1.31726 1.34407 1.37218 1.38944 1.40862 1.41433 1.43183 1.48468 1.54288 1.55628 1.57593 1.57886 1.59569 1.61164 1.63340 1.65127 1.69010 1.71670 1.73713 1.79983 1.85075 1.89074 1.96223 1.96612 1.99960 2.01288 2.03009 2.05899 2.08462 2.12807 2.22168 2.23668 2.24894 2.28594 2.35211 2.38420 2.54682 2.55644 2.56174 2.56274 2.59689 2.60318 2.65208 2.69210 2.72741 2.74576 2.77466 2.78475 2.80959 3.08014 3.09401 3.10074 3.10410 3.10763 3.12253 3.13306 3.14418 3.16366 3.17972 3.25619 3.27813 3.28662 3.29470 3.30698 3.31533 3.33383 3.47693 3.65271 3.66915 3.67119 3.70265 3.72562 3.82489 3.86011 3.86450 3.86864 3.89739 3.90642 3.92805 4.94646 4.95599 4.96148 4.96601 5.02461 5.11493 5.34307 5.35444 5.36795 5.38900 5.45798 5.58123 5.58866 5.62526 5.65479 5.66701 5.70513 5.73063 49.83079 49.84874 49.87242 49.87874 49.89371 49.93295 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 -0.680478 0.504196 0.527670 0.329906 0.337881 0.332612 -0.736098 0.335614 -0.708511 0.431640 0.439948 0.322350 -0.648477 0.340697 -0.652790 0.330746 -0.773414 0.459821 0.506686 1.00000 -1.1796 1.3093 1.2361 2.1526 22.0311 -27.5768 -37.1701 -3.1329 6.9788 -1.7682 36.2697 -13.3382 -22.9315 -3.1329 6.9788 -1.7682 -21.7983 12.4891 22.7079 -0.7738 -20.9655 61.9183 -6.1647 13.9194 -15.8078 3.1664 -112.3714 -201.8169 -305.9140 -24.3483 44.5014 1.4949 -12.7447 27.1941 -6.9073 -219.4590 -128.6341 -120.7903 1.8039 3.2783 -10.8540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF38 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.31577 RMSD=2.164e-09 Dipole=0.8358168,0.0949688,0.0981403 Quadrupole=-8.8218668,11.7357639,-2.9138971,14.632842,4.429165,15.6968583 PG=C01 [X(H13O6)] 0 -0.9320324056 -0.8978814556 -1.5387966209 0 -1.3968881687 -0.3132627577 -0.8350264236 0 -0.9558909957 -1.8649698782 -1.2359808905 0 2.6520934245 1.3370323127 2.9583990269 0 -0.2594713251 -3.8683131254 -1.0410601799 0 0.6553672679 2.7883368443 0.3533019736 0 1.4274254477 0.07812839 -1.363547254 0 1.7105735621 0.54591624 -2.1600337932 0 -1.8900980311 0.7279537185 0.1914350403 0 -1.0485128092 1.1825386035 0.4311028688 0 1.2369726973 0.7775856514 -0.6945644992 0 -2.1970088816 0.3001051756 1.0014332602 0 -1.0267674589 -3.3663854979 -0.733410746 0 -1.7936462794 -3.8210656642 -1.1079911411 0 1.6902355151 1.405793414 3.0213596005 0 1.5342314373 2.1496766922 3.6180220432 0 0.5869666777 1.8470321228 0.5576165916 0 1.0041785809 1.7285076406 1.4432994489 0 0.0412933478 -0.570585233 -1.5451077829 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.932,-.8979,-1.5388;-1.3969,-.3133,-.835;-.9559,-1.865,-1.236;2.6521,1.337,2.9584;-.2595,-3.8683,-1.0411;.6554,2.7883,.3533;1.4274,.0781,-1.3635;1.7106,.5459,-2.16;-1.8901,.728,.1914;-1.0485,1.1825,.4311;1.237,.7776,-.6946;-2.197,.3001,1.0014;-1.0268,-3.3664,-.7334;-1.7936,-3.8211,-1.108;1.6902,1.4058,3.0214;1.5342,2.1497,3.618;.587,1.847,.5576;1.0042,1.7285,1.4433;.0413,-.5706,-1.5451; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF38 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 30 287.9184114105 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) -0.0133303601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026237 0.000000 1.013670 1.662239 0.000000 6.169730 5.788592 6.392432 0.000000 3.086024 3.738255 2.129878 7.181121 0.000000 4.437125 3.904331 5.174479 3.588834 6.862373 0.000000 2.559365 2.899874 3.077678 4.665176 4.303954 3.299830 0.000000 3.074712 3.485707 3.711641 5.264093 4.961713 3.529698 0.966121 0.000000 2.560260 1.543052 3.103790 5.353370 5.030274 3.278837 3.721049 4.304344 0.000000 2.867441 1.990445 3.474918 4.483925 5.319864 2.342616 3.251271 3.838207 0.986080 0.000000 2.867839 2.854278 3.476332 3.957233 4.893238 2.340814 0.986433 1.557424 3.250543 2.579643 0.000000 3.080277 2.094993 3.351708 5.330922 5.030064 3.840237 4.333466 5.032345 0.966098 1.556602 3.859615 0.000000 2.598294 3.077153 1.584881 7.020371 0.967121 6.472336 4.276074 4.983412 4.285358 4.695666 4.722131 4.221647 0.000000 3.077820 3.540707 2.131789 7.931337 1.536361 7.198420 5.064023 5.697094 4.731954 5.287730 5.522967 4.647195 0.967030 0.000000 5.742668 5.230411 5.985384 0.966366 6.936917 3.178193 4.589027 5.252299 4.613754 3.776244 3.795811 4.518110 6.652375 7.517249 0.000000 6.477874 5.872578 6.773436 1.531375 7.819247 3.440739 5.396179 5.999089 5.048646 4.214544 4.535350 4.918293 7.478009 8.310219 0.966284 0.000000 3.773176 3.246846 4.401859 3.207585 5.994781 0.965649 2.743403 3.215745 2.742677 1.769845 1.770362 3.215661 5.608085 6.369372 2.735310 3.217916 0.000000 4.420377 3.889051 4.892187 2.272532 6.252460 1.559808 3.283486 3.857658 3.308339 2.352906 2.351363 3.533154 5.900911 6.718234 1.750741 2.277665 0.986178 0.000000 1.026901 1.624437 1.662939 5.544083 3.349557 3.906841 1.541154 2.100287 2.903800 2.857714 1.992646 3.500424 3.100985 3.758151 5.241918 6.023836 3.250244 3.891472 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:1.8997,.3347,-.6336;1.2719,-.3804,-1.018;2.432,-.0661,.1302;-3.7053,-.0396,1.9178;3.4754,-.0814,1.987;-2.4608,.7111,-1.3635;.1392,1.985,.2195;.1384,2.8264,-.2553;.1458,-1.2647,-1.5931;-.6586,-.7836,-1.2868;-.663,1.5014,-.0896;.12,-2.125,-1.1541;3.254,-.7345,1.309;4.1043,-1.0688,.9921;-3.3984,-.7265,1.3114;-4.2057,-1.1275,.9632;-1.8731,.3546,-.6853;-2.4586,-.013,.018;1.2719,1.0583,-.2637; 1.9811161 0.7459519 0.7420640 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= 2.11D-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= 380 380 380 380 380 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.320768537813 -459.332433347596 -0.011664809783 -459.332479233799 -0.000045886203 -459.332488431631 -0.000009197832 -459.332493309156 -0.000004877525 -459.332493346741 -0.000000037586 -459.332493376125 -0.000000029384 -459.332493376166 -0.000000000041 -459.332493376251 -0.000000000085 -459.332493376 9 4.576307365214e+02 -1.651435381887e+03 4.465573769782e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415270982 LenY= 1415120772 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. PT451.400S Tue Jul 18 19:24:21 2023 -19.17928 -19.15188 -19.14219 -19.13931 -19.13907 -19.13647 -1.08366 -1.03789 -1.03419 -1.02621 -1.02555 -1.01206 -0.58371 -0.56990 -0.55039 -0.54797 -0.54490 -0.54194 -0.54040 -0.44895 -0.43199 -0.41652 -0.41501 -0.40305 -0.39077 -0.35226 -0.34105 -0.34020 -0.33691 -0.33447 0.00437 0.02630 0.04849 0.05400 0.07786 0.09588 0.10221 0.11266 0.11744 0.12440 0.12863 0.14172 0.15111 0.15561 0.15744 0.17399 0.17828 0.18698 0.19042 0.20007 0.20259 0.20991 0.22768 0.23216 0.24083 0.24920 0.25715 0.26537 0.27661 0.28235 0.28602 0.29029 0.31996 0.32900 0.35688 0.41500 0.43609 0.46245 0.46551 0.47149 0.48109 0.48484 0.49367 0.49850 0.50171 0.51764 0.52516 0.55777 0.56738 0.57354 0.58935 0.59046 0.62672 0.63547 0.65447 0.68206 0.68800 0.70442 0.71958 0.73297 0.74054 0.75694 0.76917 0.79437 0.81196 0.82350 0.82893 0.83150 0.83988 0.84622 0.86279 0.86783 0.88836 0.90185 0.91662 0.92789 0.93288 0.95299 0.95900 0.97728 0.99269 0.99662 1.00651 1.01633 1.02173 1.02791 1.05403 1.05611 1.06970 1.09145 1.09556 1.11227 1.12699 1.13538 1.14141 1.15917 1.16308 1.18212 1.18706 1.20597 1.20816 1.21909 1.22836 1.23059 1.26765 1.29410 1.31345 1.32208 1.33812 1.37360 1.38814 1.40130 1.42688 1.43833 1.46486 1.46661 1.48803 1.51888 1.53113 1.54740 1.56244 1.57509 1.57902 1.59844 1.63187 1.64037 1.66229 1.67941 1.69592 1.71190 1.74711 1.78005 1.81950 1.88413 1.92308 1.95902 1.99214 2.13532 2.17480 2.20573 2.22584 2.24583 2.39872 2.64949 2.67322 2.69458 2.69987 2.72182 2.74759 2.75920 2.78656 2.81939 2.85515 2.88592 2.91775 2.94186 3.04389 3.06051 3.10475 3.11678 3.12755 3.14171 3.16931 3.20801 3.22626 3.23906 3.25591 3.27015 3.29704 3.31003 3.32730 3.34153 3.35440 3.37173 3.38106 3.40256 3.41149 3.44331 3.45713 3.46835 3.48037 3.50869 3.53435 3.55250 3.57744 3.58326 3.65797 3.65843 3.77944 3.79825 3.87901 3.94441 3.96288 3.97673 3.98311 3.99923 4.01337 4.02269 4.02847 4.03984 4.05529 4.14065 4.16509 4.18921 4.21651 4.22205 4.24163 4.30931 4.33070 4.33957 4.36728 4.42783 4.54980 4.55487 4.61416 4.64235 4.64795 4.67711 4.74497 4.75684 4.80337 4.82898 4.86294 4.87258 4.88965 5.01396 5.06332 5.07458 5.09343 5.10486 5.11617 5.12350 5.14387 5.14889 5.18077 5.20304 5.20885 5.21412 5.26757 5.27311 5.28137 5.29568 5.32867 5.37717 5.38038 5.39122 5.40632 5.42043 5.43321 5.44737 5.46540 5.48008 5.51107 5.54663 5.55273 5.56432 5.57289 5.58028 5.58155 5.59180 5.61090 5.65369 5.66287 5.70397 5.71742 5.71901 5.72067 5.74220 5.81008 5.84372 5.88983 5.92130 6.74839 6.75405 6.90787 6.93404 6.95982 6.96989 6.97123 6.98064 6.98829 6.99680 7.01782 7.02973 7.12387 14.36274 14.36845 14.37289 14.37568 14.38279 14.38428 14.38982 14.39626 14.40086 14.40468 14.40814 14.41601 14.43050 14.43339 14.44654 14.45714 14.47481 14.50178 14.63924 14.64236 14.66110 14.67162 14.67635 14.86161 14.87579 15.04102 15.04204 15.04843 15.05008 15.06293 49.94473 49.95455 49.98470 50.00517 50.02359 50.06218 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 -0.843452 0.615011 0.611758 0.307572 0.310270 0.294088 -0.830410 0.302056 -0.804464 0.525478 0.528568 0.288852 -0.636578 0.312446 -0.630564 0.308157 -0.798489 0.514319 0.625381 1.00000 -0.9856 1.2256 1.1960 1.9758 20.8806 -27.3525 -36.5637 -3.0342 6.7411 -1.6597 35.2258 -13.0073 -22.2185 -3.0342 6.7411 -1.6597 -19.6924 12.2340 21.5889 -0.3122 -21.0119 59.9107 -5.6575 13.5133 -15.3026 3.2028 -139.9953 -201.2385 -302.2646 -24.1158 44.0081 1.8866 -12.2887 26.3303 -5.5808 -218.6322 -130.8898 -119.2683 1.6444 3.1309 -10.9955 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF38water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3324934 RMSD=5.199e-09 Dipole=0.7726938,0.0450965,0.0718641 Quadrupole=-8.5259622,11.3765854,-2.8506232,14.1766461,4.3377866,15.2629068 PG=C01 [X(H13O6)] 0 -0.9320324056 -0.8978814556 -1.5387966209 0 -1.3968881687 -0.3132627577 -0.8350264236 0 -0.9558909957 -1.8649698782 -1.2359808905 0 2.6520934245 1.3370323127 2.9583990269 0 -0.2594713251 -3.8683131254 -1.0410601799 0 0.6553672679 2.7883368443 0.3533019736 0 1.4274254477 0.07812839 -1.363547254 0 1.7105735621 0.54591624 -2.1600337932 0 -1.8900980311 0.7279537185 0.1914350403 0 -1.0485128092 1.1825386035 0.4311028688 0 1.2369726973 0.7775856514 -0.6945644992 0 -2.1970088816 0.3001051756 1.0014332602 0 -1.0267674589 -3.3663854979 -0.733410746 0 -1.7936462794 -3.8210656642 -1.1079911411 0 1.6902355151 1.405793414 3.0213596005 0 1.5342314373 2.1496766922 3.6180220432 0 0.5869666777 1.8470321228 0.5576165916 0 1.0041785809 1.7285076406 1.4432994489 0 0.0412933478 -0.570585233 -1.5451077829