Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization acidity/ CONF30 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3821,.479,-1.4324;1.5563,1.1397,-.7149;.2981,.6057,-2.3801;-.7734,1.0329,-.5718;.3022,-.9283,-.9355;.8415,-.9248,1.156;-2.5291,-1.3008,.213;-1.6889,-1.7234,-.0157;2.2702,1.5294,-.1023;1.8974,2.3628,.1985;-2.2961,-.3542,.1929;1.6258,.3731,1.257;.2152,-1.8224,-.4355;.8555,-2.4195,-.832;-1.4768,1.3213,.1023;-1.0206,1.2353,.9454;1.1834,-.2943,1.8112; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187275/Gau-31783.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187275/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #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 acidity/ CONF30 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5265 0.9598 1.5436 1.4946 1.0182 1.0161 1.0281 1.9315 0.9715 0.9679 0.975 1.9524 0.9612 1.8973 1.8673 0.9738 0.9611 0.9624 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 2 3 3 4 8 7 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 13 10 12 12 6 8 14 8 14 14 11 16 16 12 118.3178 99.1165 107.0044 115.9502 116.6068 96.455 102.2135 156.8625 104.3672 87.6913 99.9323 88.2368 98.2197 106.4597 96.6297 114.3703 140.3485 94.6592 103.1652 94.8985 102.7584 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 1 13 7 9 1 1 1 13 7 9 2 4 5 6 11 12 2 4 5 6 11 12 9 15 13 17 15 17 9 15 13 17 15 17 6 6 7 2 5 4 6 6 7 2 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.9919 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 171.9019 175.3155 166.4203 168.121 170.6082 184.0812 179.4846 189.2389 178.0072 183.3313 173.0871 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 D31 D32 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 8 8 2 10 5 8 14 11 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 13 13 13 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 8 13 13 13 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 4 16 6 6 12 12 12 13 5 6 14 92.5516 -168.9685 -33.722 64.7578 -132.2317 -33.7518 32.6964 128.6838 -80.8092 169.482 -94.5306 55.9764 -67.6744 28.313 178.82 -134.6995 -39.2702 96.7332 -167.8375 -26.9005 68.5288 27.6724 -75.5905 25.8484 129.311 -24.3259 -121.8101 80.9155 4.5988 -33.8841 55.2846 -162.4145 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|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 291.5916169968 17 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= 198 RedAO= T EigKep= 3.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 46 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00071 0.00181 0.00271 0.00442 0.00726 0.00798 0.01078 0.01134 0.01261 0.01574 0.01672 0.02183 0.02403 0.02555 0.02858 0.03691 0.04029 0.04533 0.04840 0.05364 0.05772 0.05830 0.06389 0.06791 0.07720 0.07753 0.08767 0.09337 0.09898 0.10512 0.11393 0.11541 0.16050 0.37315 0.41796 0.43165 0.50191 0.51355 0.52966 0.53404 0.55196 0.55275 0.55590 0.57710 -6.94474786e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 D31 D32 3.00868 1.81990 3.00497 2.95040 1.91563 1.91629 1.93073 3.51969 1.84709 1.84733 1.85081 3.51842 1.82288 3.50125 3.50400 1.85093 1.82224 1.82287 2.03803 1.65974 1.80255 2.04031 2.05820 1.80716 1.79732 2.91666 1.83301 1.62639 1.91680 1.65543 1.65181 1.85838 1.87252 2.14792 2.13318 1.62309 1.83301 1.91261 1.79717 3.04666 3.03797 3.02850 2.92011 2.96416 2.99142 3.18826 3.17027 3.28687 3.08702 3.12299 3.02664 2.09109 -2.26373 -0.07849 1.84988 -1.90764 0.02073 -0.08636 1.78663 -2.30092 2.20188 -2.20831 -0.01267 -1.78558 0.08741 2.28305 -1.84824 0.07478 2.26708 -2.09308 -0.02326 1.89976 0.07342 -1.77473 -0.07016 1.77969 0.17923 -1.47928 2.11825 0.19349 -0.37015 1.31498 -2.33892 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00007 0.00001 0.00023 0.00009 -0.00002 -0.00004 -0.00002 0.00021 -0.00000 -0.00001 -0.00000 0.00026 0.00000 0.00002 0.00016 0.00001 0.00001 -0.00000 0.00025 -0.00008 0.00025 -0.00056 0.00012 0.00004 -0.00001 0.00014 0.00001 -0.00025 -0.00051 0.00011 -0.00016 -0.00004 -0.00019 -0.00027 0.00049 0.00021 0.00011 0.00001 0.00003 0.00002 -0.00014 0.00017 -0.00022 -0.00014 0.00026 -0.00008 0.00026 0.00022 0.00001 0.00015 0.00032 0.00007 -0.00053 0.00069 0.00009 0.00063 0.00003 0.00005 -0.00014 0.00039 0.00066 0.00047 0.00100 0.00008 -0.00011 0.00042 -0.00005 0.00000 -0.00009 -0.00004 0.00019 0.00024 -0.00021 -0.00039 0.00012 0.00001 -0.00027 -0.00011 -0.00037 0.00037 -0.00026 -0.00021 -0.00027 -0.00026 -0.00001 0.00028 -0.00005 0.00006 -0.00007 0.00000 -0.00016 0.00000 -0.00001 -0.00002 0.00013 -0.00000 0.00031 -0.00007 -0.00003 -0.00001 0.00000 0.00003 -0.00017 -0.00007 0.00009 0.00013 -0.00008 0.00004 -0.00004 -0.00002 -0.00006 0.00021 -0.00013 0.00019 0.00007 0.00023 -0.00018 -0.00010 0.00012 -0.00004 0.00025 -0.00001 0.00020 0.00003 -0.00014 0.00023 -0.00014 -0.00023 0.00004 -0.00001 -0.00004 -0.00008 -0.00007 -0.00020 -0.00031 -0.00008 -0.00027 -0.00003 -0.00014 0.00010 -0.00018 0.00005 0.00003 -0.00006 0.00017 0.00014 0.00004 0.00027 0.00024 -0.00014 0.00015 -0.00009 0.00021 -0.00026 0.00004 0.00022 0.00021 -0.00012 -0.00017 0.00029 0.00010 0.00029 -0.00008 -0.00019 -0.00024 -0.00038 -0.00019 -0.00000 0.00051 0.00004 0.00004 -0.00010 -0.00002 0.00004 -0.00000 -0.00002 -0.00002 0.00039 -0.00000 0.00033 0.00009 -0.00002 -0.00000 -0.00000 0.00028 -0.00025 0.00018 -0.00047 0.00025 -0.00004 0.00003 0.00010 -0.00000 -0.00031 -0.00030 -0.00002 0.00003 0.00003 0.00004 -0.00045 0.00040 0.00034 0.00008 0.00026 0.00002 0.00022 -0.00011 0.00002 0.00001 -0.00028 0.00003 -0.00004 0.00025 0.00018 -0.00007 0.00008 0.00012 -0.00025 -0.00061 0.00042 0.00006 0.00049 0.00013 -0.00013 -0.00010 0.00041 0.00060 0.00063 0.00114 0.00012 0.00015 0.00066 -0.00019 0.00016 -0.00018 0.00017 -0.00007 0.00028 0.00002 -0.00018 -0.00001 -0.00016 0.00002 -0.00001 -0.00008 0.00029 -0.00045 -0.00045 -0.00065 3.00849 1.81989 3.00548 2.95044 1.91567 1.91618 1.93071 3.51973 1.84709 1.84730 1.85079 3.51881 1.82287 3.50158 3.50409 1.85091 1.82224 1.82286 2.03831 1.65949 1.80273 2.03983 2.05845 1.80712 1.79734 2.91676 1.83300 1.62608 1.91650 1.65541 1.65184 1.85841 1.87256 2.14747 2.13358 1.62343 1.83308 1.91287 1.79719 3.04688 3.03786 3.02852 2.92012 2.96388 2.99145 3.18823 3.17053 3.28705 3.08695 3.12306 3.02677 2.09084 -2.26434 -0.07806 1.84994 -1.90715 0.02086 -0.08650 1.78654 -2.30050 2.20248 -2.20767 -0.01153 -1.78547 0.08756 2.28371 -1.84843 0.07493 2.26691 -2.09291 -0.02333 1.90003 0.07343 -1.77492 -0.07017 1.77953 0.17924 -1.47929 2.11817 0.19378 -0.37060 1.31453 -2.33957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.000755 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.290555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5921 0.963 1.5902 1.5613 1.0137 1.0141 1.0217 1.8625 0.9774 0.9776 0.9794 1.8619 0.9646 1.8528 1.8542 0.9795 0.9643 0.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 3 3 4 8 7 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 13 10 12 12 6 8 14 8 14 14 11 16 16 12 116.7708 95.0959 103.2786 116.9011 117.9261 103.5427 102.9787 167.1121 105.0235 93.1853 109.8245 94.8489 94.6418 106.4772 107.2874 123.0667 122.2223 92.9962 105.0237 109.5844 102.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 1 13 7 9 1 1 1 13 7 2 4 5 6 11 12 2 4 5 6 11 9 15 13 17 15 17 9 15 13 17 15 6 6 7 2 5 4 6 6 7 2 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.5608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.0631 173.52 167.3098 169.834 171.3959 182.6741 181.6434 188.3237 176.8731 178.9341 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 D31 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 8 8 2 10 5 8 14 11 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 13 13 13 7 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 8 13 13 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 4 16 6 6 12 12 12 13 5 6 119.8106 -129.702 -4.4969 105.9904 -109.2999 1.1875 -4.9483 102.3665 -131.8328 126.1585 -126.5266 -0.7259 -102.3064 5.0084 130.8091 -105.8965 4.2843 129.8944 -119.9248 -1.3329 108.848 4.2065 -101.6846 -4.0199 101.9686 10.2689 -84.7566 121.3667 11.0864 -21.2082 75.3428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0151824213 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3822,.479,-1.4324;1.5563,1.1397,-.7149;.2981,.6057,-2.3801;-.7734,1.0329,-.5718;.3022,-.9283,-.9355;.8415,-.9248,1.156;-2.5291,-1.3008,.213;-1.6889,-1.7234,-.0157;2.2702,1.5294,-.1023;1.8974,2.3628,.1985;-2.2961,-.3542,.1929;1.6258,.3731,1.257;.2152,-1.8224,-.4355;.8555,-2.4195,-.832;-1.4768,1.3213,.1023;-1.0206,1.2353,.9454;1.1834,-.2943,1.8112; 0.000000 1.526472 0.000000 0.959778 2.154355 0.000000 1.543595 2.336549 2.144864 0.000000 1.494604 2.428656 2.107114 2.266110 0.000000 2.980242 2.876403 3.891254 3.070142 2.159965 0.000000 3.788212 4.848479 4.283926 3.023971 3.077968 3.520119 0.000000 3.338706 4.383796 3.868241 2.957081 2.332927 2.900548 0.967901 0.000000 2.537148 1.018159 3.151280 3.119336 3.256902 3.106049 5.580506 5.124634 0.000000 2.916213 1.564067 3.506275 3.081413 3.829068 3.583306 5.745920 5.440934 0.961231 0.000000 3.241758 4.230506 3.777777 2.197147 2.890303 3.331312 0.975020 1.512216 4.948328 4.996758 0.000000 2.964938 2.116801 3.878820 3.088011 2.872768 1.519857 4.599415 4.123325 1.897323 2.270010 4.128254 0.000000 2.513568 3.263520 3.111867 3.024610 1.028063 1.931509 2.867740 1.952361 3.945604 4.554864 2.976092 3.110357 0.000000 2.997651 3.629453 3.443695 3.826198 1.593917 2.487262 3.714716 2.761326 4.257593 5.001724 3.904923 3.571539 0.961109 0.000000 2.553526 3.146500 3.134435 1.016072 3.049971 3.395510 2.827515 3.054315 3.758296 3.532564 1.867303 3.443547 3.610345 4.506204 0.000000 2.862503 3.066964 3.632419 1.550519 3.157378 2.859732 3.040384 3.181881 3.466029 3.216170 2.172555 2.800682 3.575454 4.476264 0.962423 0.000000 3.429508 2.928638 4.377343 3.357009 2.953518 0.971473 4.165315 3.691851 2.858063 3.189193 3.837933 0.973833 2.884468 3.407431 3.550652 2.819092 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5251,-.6885,1.2793;1.8813,-.4587,.6175;.5029,-1.1326,2.1298;-.1931,-1.4123,.1204;-.2357,.5937,1.1737;.2608,1.5054,-.7205;-2.8646,-.056,-.2894;-2.3472,.6126,.182;2.702,-.2532,.0511;2.7952,-1.0199,-.521;-2.1934,-.7352,-.4862;1.5865,.8316,-1.0345;-.748,1.4498,.9257;-.4929,2.116,1.5698;-.6525,-1.765,-.7144;-.2883,-1.214,-1.4144;.8785,1.352,-1.4544; 2.1750391 1.2576114 1.1436199 -19.10287 -19.10263 -19.10071 -19.10027 -19.09978 -19.05999 -1.00317 -0.99620 -0.98661 -0.98278 -0.98247 -0.91751 -0.52310 -0.51385 -0.50967 -0.50774 -0.50486 -0.42760 -0.40415 -0.39654 -0.38585 -0.38138 -0.35531 -0.31094 -0.30936 -0.30548 -0.30297 -0.30278 -0.27237 -0.26929 0.01736 0.05957 0.06837 0.07647 0.09974 0.10941 0.12093 0.12383 0.13589 0.15437 0.15922 0.16222 0.17234 0.17596 0.19166 0.20580 0.21005 0.22089 0.22873 0.23428 0.23780 0.24651 0.25248 0.26211 0.26500 0.27457 0.28818 0.30393 0.33949 0.34133 0.36836 0.41560 0.44909 0.46422 0.48511 0.53015 0.53328 0.54803 0.55385 0.56664 0.58971 0.60690 0.62089 0.62900 0.64445 0.65404 0.93066 0.95154 0.97393 0.97783 0.98559 1.01021 1.01633 1.02880 1.03920 1.04992 1.06939 1.07678 1.08409 1.10495 1.11296 1.12860 1.13068 1.16621 1.25259 1.26082 1.27603 1.28381 1.29740 1.31483 1.32803 1.34768 1.36477 1.37980 1.40894 1.44766 1.46865 1.48384 1.50932 1.52401 1.55551 1.58654 1.60347 1.61737 1.63328 1.66334 1.69727 1.74016 1.74908 1.78357 1.80278 1.84164 2.01324 2.04532 2.07266 2.08544 2.10815 2.12746 2.23991 2.28887 2.34010 2.38403 2.46673 2.53692 2.55963 2.58488 2.61002 2.68265 2.71478 2.73056 2.75382 2.77292 2.79556 2.88003 3.01259 3.07866 3.10881 3.11376 3.12206 3.13114 3.13898 3.14756 3.16062 3.16301 3.17434 3.18719 3.28279 3.30517 3.33979 3.35248 3.37582 3.38195 3.42232 3.67711 3.68620 3.75239 3.77468 3.79740 3.92009 3.92493 3.94101 3.94869 3.95896 3.98795 4.95853 4.98656 5.03788 5.05830 5.06645 5.09076 5.09818 5.34763 5.35069 5.40161 5.45634 5.47589 5.58939 5.71826 5.72959 5.73798 5.77244 5.79537 49.88900 49.90314 49.92318 49.92419 49.94040 50.03672 1-A. 2.9745 -0.2305 3.3724 4.5027 -75.6039 -50.4655 -44.2876 -7.9143 -3.8419 6.5184 -18.8183 6.3202 12.4981 -7.9143 -3.8419 6.5184 36.1741 17.8418 23.7486 5.7043 -9.1120 -2.2763 -0.0517 -9.7936 24.0242 8.6475 -1134.7174 -406.1849 -261.6877 -39.9131 -61.3006 -34.3851 19.3118 7.6906 26.2813 -187.4921 -185.6949 -103.2699 16.9560 0.3517 -15.4778 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3868,.444,-1.4444;1.3255,1.2055,-.4082;.598,.5474,-2.3782;-.9613,1.1147,-.9331;.3162,-1.0048,-.8667;1.4489,-1.3639,.9834;-2.3099,-1.0679,.6049;-1.4725,-1.4797,.3136;1.8908,1.619,.3246;1.2942,2.2128,.7957;-2.2333,-.1516,.2676;2.046,.0208,1.2491;.2301,-1.8704,-.3307;.3927,-2.5923,-.949;-1.8182,1.4723,-.5254;-1.5315,2.0982,.1503;2.0404,-.8926,1.6026; 0.000000 1.592123 0.000000 0.963047 2.200812 0.000000 1.590161 2.348024 2.200419 0.000000 1.561286 2.472724 2.184820 2.475676 0.000000 3.207844 2.924599 3.959458 3.952890 2.198778 0.000000 3.709020 4.405719 4.468084 2.991259 3.010981 3.789377 0.000000 3.201232 3.944631 3.955029 2.923468 2.195065 2.999438 0.977564 0.000000 2.602367 1.013707 3.182043 3.157668 3.283750 3.086524 4.994362 4.573186 0.000000 2.995060 1.570048 3.651381 3.046646 3.751449 3.584951 4.877386 4.639178 0.964625 0.000000 3.185936 3.868268 3.937669 2.159413 2.918027 3.942209 0.979407 1.531315 4.488530 4.279373 0.000000 3.191679 2.160814 3.941007 3.873288 2.919010 1.531178 4.535843 3.937829 1.852780 2.361259 4.393838 0.000000 2.573099 3.266038 3.189535 3.270009 1.021699 1.862539 2.823239 1.861869 3.919613 4.367371 3.062767 3.061076 0.000000 3.076364 3.947874 3.455731 3.946549 1.591415 2.521662 3.470193 2.512175 4.647728 5.190942 3.785893 3.793878 0.964289 0.000000 2.600726 3.157175 3.182207 1.014056 3.287626 4.581977 2.823453 3.088364 3.808034 3.461369 1.854236 4.493088 3.925157 4.646311 0.000000 2.993148 3.044839 3.651449 1.570326 3.751923 4.643565 3.291875 3.582104 3.460105 2.900766 2.359610 4.280333 4.368510 5.187596 0.964620 0.000000 3.715491 2.992716 4.472262 4.412398 3.013760 0.977438 4.466657 3.787684 2.821991 3.294165 4.538311 0.979469 2.823326 3.480611 5.001022 4.879806 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.0068,-.8794,1.2793;1.1675,-1.3391,.3073;-.0072,-1.2539,2.1665;-1.1806,-1.3322,.3067;.0023,.6758,1.1421;1.508,1.517,-.2217;-2.2266,1.2418,-.8016;-1.4914,1.526,-.2234;1.8975,-1.5414,-.3663;1.4437,-1.9556,-1.11;-2.195,.2652,-.7337;2.1989,.2496,-.7325;.0077,1.6613,.8725;.0012,2.1691,1.6922;-1.9106,-1.5303,-.3687;-1.4571,-1.9437,-1.113;2.24,1.2258,-.8003; 1.8083362 1.3561908 1.0098520 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 4.82D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 1.17026075e+00 -9.06909762e-02 1.32680422e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.000419544 0.000639366 -0.004071719 -0.000573284 0.000325813 0.000001459 -0.000236821 0.000399607 -0.003455462 0.000042955 -0.000211698 0.000153089 0.000257654 -0.001004418 0.000405447 -0.002089125 -0.003156459 -0.003339526 -0.004956888 -0.001854749 0.000919111 0.005151476 -0.002509750 -0.001289274 0.003327560 -0.001366295 0.001651041 -0.000312978 0.003441320 0.001019602 0.000753789 0.004105068 -0.000029828 0.001709354 0.002964379 -0.002162770 -0.002672682 -0.001161258 0.003291690 0.001536779 -0.002119471 -0.000938152 -0.003632275 0.001122306 -0.000259661 0.000985159 0.000718953 0.003358042 0.000289782 -0.000332713 0.004746911 0.005151476 0.002255386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400989028929 -458.400990165767 -0.000001136838 -458.400990163318 0.000000002449 -458.400990180925 -0.000000017607 -458.400990181476 -0.000000000551 -458.400990181514 -0.000000000038 -458.400990181525 -0.000000000011 -458.400990182 7 4.568484424313e+02 -1.664038759503e+03 4.644090406924e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT9236.100S Tue Jul 18 13:27:30 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.136023 0.445929 0.307040 0.435538 0.440813 0.375023 -0.756153 0.355098 -0.782462 0.297542 0.373916 0.365449 -0.832670 0.326752 -0.743942 0.282990 -0.754843 -1.00000 -19.10834 -19.10442 -19.10428 -19.09961 -19.09959 -19.05693 -1.00237 -0.99396 -0.99060 -0.98133 -0.98023 -0.91086 -0.52422 -0.51547 -0.51299 -0.50602 -0.50385 -0.42469 -0.40114 -0.39749 -0.38189 -0.38086 -0.35898 -0.31311 -0.30923 -0.30635 -0.30439 -0.30176 -0.26847 -0.26744 0.01578 0.05625 0.06845 0.07725 0.10235 0.10910 0.11791 0.12489 0.12631 0.14791 0.15948 0.16181 0.17499 0.17878 0.18775 0.19570 0.20619 0.21507 0.22554 0.23503 0.24443 0.24755 0.24825 0.27210 0.27635 0.27913 0.28130 0.30364 0.30716 0.32518 0.33005 0.35665 0.44032 0.45153 0.47991 0.51348 0.52901 0.53647 0.56313 0.57753 0.58857 0.60784 0.61984 0.62181 0.64326 0.64527 0.93566 0.95881 0.96579 0.98166 0.98409 1.00477 1.00505 1.01161 1.02527 1.04830 1.06894 1.07222 1.08108 1.09593 1.12328 1.13122 1.14379 1.16112 1.22661 1.24509 1.26791 1.28295 1.30432 1.31761 1.32777 1.34242 1.35926 1.37353 1.41012 1.42640 1.46875 1.48186 1.49807 1.51428 1.56443 1.56972 1.57483 1.62813 1.63298 1.64046 1.67734 1.72779 1.73189 1.74586 1.77517 1.83725 1.99256 2.03639 2.05885 2.07766 2.10556 2.13562 2.28708 2.29633 2.35185 2.35698 2.46134 2.55577 2.56489 2.56957 2.60422 2.61409 2.68496 2.73599 2.75268 2.76763 2.77508 2.86165 3.03235 3.04110 3.07381 3.10010 3.10564 3.11797 3.13297 3.14238 3.15712 3.16085 3.17347 3.18157 3.25904 3.27718 3.31562 3.33829 3.35035 3.36113 3.39046 3.68229 3.69461 3.73626 3.74205 3.74587 3.91146 3.91249 3.92166 3.93465 3.94356 3.97064 4.95336 4.96439 5.01757 5.03428 5.05617 5.10227 5.11529 5.33743 5.34047 5.40269 5.40764 5.44402 5.58728 5.68178 5.68890 5.72304 5.74419 5.74869 49.88935 49.89907 49.91415 49.91876 49.93347 50.01684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.131268 0.428415 0.301796 0.428598 0.430916 0.378313 -0.788210 0.378928 -0.770822 0.300617 0.387858 0.388224 -0.793808 0.318963 -0.771171 0.300503 -0.787853 -1.00000 -5.56457090e-03 -1.17395844e+00 1.14359915e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0141 -2.9839 2.9067 4.1657 -82.2756 -50.6995 -38.9433 0.0183 0.0136 14.0148 -24.9695 6.6067 18.3628 0.0183 0.0136 14.0148 -0.2080 -2.9508 18.8947 0.1236 -13.3410 21.7972 -0.0895 -12.6754 9.6562 -0.0672 -1031.5056 -523.2292 -188.8797 -0.7316 0.4428 0.7294 63.5122 0.0309 35.0694 -322.7342 -184.0216 -93.0903 43.3798 -0.3345 0.0704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4009902 1.563E-9 1.592E-5 -17.0477339,11.3356208,5.7121132,-3.5569242,-5.9961696,10.5669214 C01 [X(H11O6)] 0.2888771 0.7947247 -1.4039199 0.000032801 0.000002328 -0.000006163 -0.000026150 -0.000027916 -0.000021744 -0.000005594 0.000009210 0.000008633 -0.000038649 0.000022621 0.000025812 0.000019640 0.000014738 0.000010176 0.000013779 0.000003996 -0.000012716 0.000023051 0.000005952 -0.000005380 -0.000023023 -0.000003109 -0.000007481 0.000012880 0.000026696 0.000005016 -0.000003584 -0.000008458 0.000004761 -0.000007943 -0.000006774 0.000001249 0.000001438 -0.000026326 0.000018100 -0.000027816 0.000000018 -0.000015318 0.000017464 0.000001057 0.000009719 0.000009380 -0.000026449 0.000003856 0.000006921 0.000004934 -0.000003716 -0.000004594 0.000007484 -0.000014804 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3868,.444,-1.4444;1.3255,1.2055,-.4082;.598,.5474,-2.3782;-.9613,1.1147,-.9331;.3162,-1.0048,-.8667;1.4489,-1.3639,.9834;-2.3099,-1.0679,.6049;-1.4725,-1.4797,.3136;1.8908,1.619,.3246;1.2942,2.2128,.7957;-2.2333,-.1516,.2676;2.046,.0208,1.2491;.2301,-1.8704,-.3307;.3927,-2.5923,-.949;-1.8182,1.4723,-.5254;-1.5315,2.0982,.1503;2.0404,-.8926,1.6026; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization acidity/ CONF30 water EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3868,.444,-1.4444;1.3255,1.2055,-.4082;.598,.5474,-2.3782;-.9613,1.1147,-.9331;.3162,-1.0048,-.8667;1.4489,-1.3639,.9834;-2.3099,-1.0679,.6049;-1.4725,-1.4797,.3136;1.8908,1.619,.3246;1.2942,2.2128,.7957;-2.2333,-.1516,.2676;2.046,.0208,1.2491;.2301,-1.8704,-.3307;.3927,-2.5923,-.949;-1.8182,1.4723,-.5254;-1.5315,2.0982,.1503;2.0404,-.8926,1.6026; Optimization acidity/ CONF30 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5921 0.963 1.5902 1.5613 1.0137 1.0141 1.0217 1.8625 0.9774 0.9776 0.9794 1.8619 0.9646 1.8528 1.8542 0.9795 0.9643 0.9646 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 2 3 3 4 8 7 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 13 10 12 12 6 8 14 8 14 14 11 16 16 12 116.7708 95.0959 103.2786 116.9011 117.9261 103.5427 102.9787 167.1121 105.0235 93.1853 109.8245 94.8489 94.6418 106.4772 107.2874 123.0667 122.2223 92.9962 105.0237 109.5844 102.9704 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 1 13 7 9 1 1 1 13 7 9 2 4 5 6 11 12 2 4 5 6 11 12 9 15 13 17 15 17 9 15 13 17 15 17 6 6 7 2 5 4 6 6 7 2 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.5608 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 174.0631 173.52 167.3098 169.834 171.3959 182.6741 181.6434 188.3237 176.8731 178.9341 173.4139 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 D31 D32 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 8 8 2 10 5 8 14 11 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 9 9 13 13 13 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 8 13 13 13 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 4 16 6 6 12 12 12 13 5 6 14 119.8106 -129.702 -4.4969 105.9904 -109.2999 1.1875 -4.9483 102.3665 -131.8328 126.1585 -126.5266 -0.7259 -102.3064 5.0084 130.8091 -105.8965 4.2843 129.8944 -119.9248 -1.3329 108.848 4.2065 -101.6846 -4.0199 101.9686 10.2689 -84.7566 121.3667 11.0864 -21.2082 75.3428 -134.0102 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|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. 0.00016 0.00027 0.00065 0.00101 0.00191 0.00206 0.00212 0.00249 0.00450 0.00570 0.00646 0.00730 0.00754 0.00793 0.00817 0.01153 0.01255 0.01306 0.01339 0.01466 0.01660 0.01743 0.01771 0.01861 0.02243 0.02424 0.02559 0.02883 0.02991 0.05257 0.07212 0.07483 0.08895 0.08931 0.32308 0.36219 0.36865 0.45022 0.45655 0.46797 0.46925 0.52740 0.52744 0.52839 0.52913 Angle between quadratic step and forces= 73.73 degrees. 1 2 3 0.00417299 0.00001556 0.00000000 0.00002473 0.00000644 0.00000644 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 D31 D32 3.00868 1.81990 3.00497 2.95040 1.91563 1.91629 1.93073 3.51969 1.84709 1.84733 1.85081 3.51842 1.82288 3.50125 3.50400 1.85093 1.82224 1.82287 2.03803 1.65974 1.80255 2.04031 2.05820 1.80716 1.79732 2.91666 1.83301 1.62639 1.91680 1.65543 1.65181 1.85838 1.87252 2.14792 2.13318 1.62309 1.83301 1.91261 1.79717 3.04666 3.03797 3.02850 2.92011 2.96416 2.99142 3.18826 3.17027 3.28687 3.08702 3.12299 3.02664 2.09109 -2.26373 -0.07849 1.84988 -1.90764 0.02073 -0.08636 1.78663 -2.30092 2.20188 -2.20831 -0.01267 -1.78558 0.08741 2.28305 -1.84824 0.07478 2.26708 -2.09308 -0.02326 1.89976 0.07342 -1.77473 -0.07016 1.77969 0.17923 -1.47928 2.11825 0.19349 -0.37015 1.31498 -2.33892 -0.00003 -0.00001 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00183 -0.00002 0.00170 -0.00038 0.00035 -0.00035 0.00008 -0.00083 0.00014 -0.00012 -0.00000 0.00068 -0.00001 0.00165 -0.00081 -0.00011 -0.00001 0.00001 0.00006 0.00105 0.00150 -0.00050 0.00024 -0.00224 -0.00003 -0.00190 -0.00008 -0.00124 -0.00149 -0.00237 0.00162 0.00002 0.00586 -0.01145 0.00643 0.00127 -0.00010 0.00280 -0.00000 0.00021 0.00053 0.00036 0.00224 -0.00051 -0.00096 0.00010 0.00005 0.00018 0.00083 -0.00069 -0.00003 0.00054 -0.00134 0.00046 -0.00141 0.00235 0.00047 -0.00011 0.00576 0.01403 0.00182 0.00768 0.01595 -0.00107 0.00480 0.01307 -0.00534 -0.00199 -0.00593 -0.00259 -0.00379 -0.00045 0.00225 0.00164 -0.00101 -0.00188 0.00036 -0.00108 -0.00456 0.00588 -0.00998 -0.01127 -0.01344 -0.00183 -0.00002 0.00171 -0.00038 0.00035 -0.00035 0.00008 -0.00083 0.00014 -0.00012 -0.00000 0.00068 -0.00001 0.00165 -0.00081 -0.00011 -0.00001 0.00001 0.00006 0.00105 0.00150 -0.00050 0.00024 -0.00224 -0.00004 -0.00190 -0.00008 -0.00125 -0.00149 -0.00238 0.00161 -0.00001 0.00586 -0.01146 0.00643 0.00127 -0.00010 0.00280 0.00000 0.00022 0.00053 0.00036 0.00224 -0.00051 -0.00096 0.00010 0.00004 0.00017 0.00083 -0.00069 -0.00002 0.00054 -0.00134 0.00046 -0.00141 0.00235 0.00047 -0.00010 0.00576 0.01403 0.00182 0.00768 0.01595 -0.00106 0.00480 0.01307 -0.00534 -0.00199 -0.00593 -0.00259 -0.00380 -0.00045 0.00224 0.00163 -0.00101 -0.00187 0.00034 -0.00108 -0.00453 0.00588 -0.00998 -0.01127 -0.01343 3.00684 1.81988 3.00667 2.95002 1.91598 1.91594 1.93081 3.51886 1.84723 1.84720 1.85081 3.51910 1.82287 3.50289 3.50319 1.85081 1.82223 1.82287 2.03809 1.66079 1.80406 2.03981 2.05844 1.80492 1.79728 2.91475 1.83292 1.62515 1.91531 1.65305 1.65342 1.85837 1.87838 2.13646 2.13961 1.62437 1.83291 1.91541 1.79717 3.04688 3.03850 3.02886 2.92235 2.96365 2.99046 3.18837 3.17032 3.28704 3.08785 3.12230 3.02663 2.09163 -2.26506 -0.07802 1.84847 -1.90529 0.02120 -0.08647 1.79239 -2.28689 2.20370 -2.20062 0.00328 -1.78665 0.09221 2.29612 -1.85358 0.07278 2.26115 -2.09567 -0.02706 1.89930 0.07566 -1.77310 -0.07117 1.77781 0.17957 -1.48036 2.11372 0.19938 -0.38013 1.30371 -2.35235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.013881 0.004174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.852293e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 284.3877754252 17 17 17 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) -0.0140406011 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.592123 0.000000 0.963047 2.200812 0.000000 1.590161 2.348024 2.200419 0.000000 1.561286 2.472724 2.184820 2.475676 0.000000 3.207844 2.924599 3.959458 3.952890 2.198778 0.000000 3.709020 4.405719 4.468084 2.991259 3.010981 3.789377 0.000000 3.201232 3.944631 3.955029 2.923468 2.195065 2.999438 0.977564 0.000000 2.602367 1.013707 3.182043 3.157668 3.283750 3.086524 4.994362 4.573186 0.000000 2.995060 1.570048 3.651381 3.046646 3.751449 3.584951 4.877386 4.639178 0.964625 0.000000 3.185936 3.868268 3.937669 2.159413 2.918027 3.942209 0.979407 1.531315 4.488530 4.279373 0.000000 3.191679 2.160814 3.941007 3.873288 2.919010 1.531178 4.535843 3.937829 1.852780 2.361259 4.393838 0.000000 2.573099 3.266038 3.189535 3.270009 1.021699 1.862539 2.823239 1.861869 3.919613 4.367371 3.062767 3.061076 0.000000 3.076364 3.947874 3.455731 3.946549 1.591415 2.521662 3.470193 2.512175 4.647728 5.190942 3.785893 3.793878 0.964289 0.000000 2.600726 3.157175 3.182207 1.014056 3.287626 4.581977 2.823453 3.088364 3.808034 3.461369 1.854236 4.493088 3.925157 4.646311 0.000000 2.993148 3.044839 3.651449 1.570326 3.751923 4.643565 3.291875 3.582104 3.460105 2.900766 2.359610 4.280333 4.368510 5.187596 0.964620 0.000000 3.715491 2.992716 4.472262 4.412398 3.013760 0.977438 4.466657 3.787684 2.821991 3.294165 4.538311 0.979469 2.823326 3.480611 5.001022 4.879806 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.0068,-.8794,1.2793;1.1675,-1.3391,.3073;-.0072,-1.2539,2.1665;-1.1806,-1.3322,.3067;.0023,.6758,1.1421;1.508,1.517,-.2217;-2.2266,1.2418,-.8016;-1.4914,1.526,-.2234;1.8975,-1.5414,-.3663;1.4437,-1.9556,-1.11;-2.195,.2652,-.7337;2.1989,.2496,-.7325;.0077,1.6613,.8725;.0012,2.1691,1.6922;-1.9106,-1.5303,-.3687;-1.4571,-1.9437,-1.113;2.24,1.2258,-.8003; 1.8083362 1.3561908 1.0098520 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= 198 RedAO= T EigKep= 4.82D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400990181524 -458.400990182 1 4.568484434680e+02 -1.664038757148e+03 4.644090373005e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5179 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343750. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.00D+01 1.72D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.28D+00 1.83D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.71D-02 2.75D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.84D-05 1.52D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.20D-07 7.54D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.34D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.27D-13 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.341 0.041 73.667 0.022 2.779 69.868 62.309 0.038 67.081 0.012 3.215 64.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1224.900S Tue Jul 18 13:30:04 2023 -19.10834 -19.10442 -19.10428 -19.09961 -19.09959 -19.05693 -1.00237 -0.99396 -0.99060 -0.98133 -0.98023 -0.91086 -0.52422 -0.51547 -0.51299 -0.50602 -0.50385 -0.42469 -0.40114 -0.39749 -0.38189 -0.38086 -0.35898 -0.31311 -0.30923 -0.30635 -0.30439 -0.30176 -0.26847 -0.26744 0.01578 0.05625 0.06845 0.07725 0.10235 0.10910 0.11791 0.12489 0.12631 0.14791 0.15948 0.16181 0.17499 0.17878 0.18775 0.19570 0.20619 0.21507 0.22554 0.23503 0.24443 0.24755 0.24825 0.27210 0.27635 0.27913 0.28130 0.30364 0.30716 0.32518 0.33005 0.35665 0.44032 0.45153 0.47991 0.51348 0.52901 0.53647 0.56313 0.57753 0.58857 0.60784 0.61984 0.62181 0.64326 0.64527 0.93566 0.95881 0.96579 0.98166 0.98409 1.00477 1.00505 1.01161 1.02527 1.04830 1.06894 1.07222 1.08108 1.09593 1.12328 1.13122 1.14379 1.16112 1.22661 1.24509 1.26791 1.28295 1.30432 1.31761 1.32777 1.34242 1.35926 1.37353 1.41012 1.42640 1.46875 1.48186 1.49807 1.51428 1.56443 1.56972 1.57483 1.62813 1.63298 1.64046 1.67734 1.72779 1.73189 1.74586 1.77517 1.83725 1.99256 2.03639 2.05885 2.07766 2.10556 2.13562 2.28708 2.29633 2.35185 2.35698 2.46134 2.55577 2.56489 2.56957 2.60422 2.61409 2.68496 2.73599 2.75268 2.76763 2.77508 2.86165 3.03235 3.04110 3.07381 3.10010 3.10564 3.11797 3.13297 3.14238 3.15712 3.16085 3.17347 3.18157 3.25904 3.27718 3.31562 3.33829 3.35035 3.36113 3.39046 3.68229 3.69461 3.73626 3.74205 3.74587 3.91146 3.91249 3.92166 3.93465 3.94356 3.97064 4.95336 4.96439 5.01757 5.03428 5.05617 5.10227 5.11529 5.33743 5.34047 5.40269 5.40764 5.44402 5.58728 5.68178 5.68890 5.72304 5.74419 5.74869 49.88935 49.89907 49.91415 49.91876 49.93347 50.01684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.131268 0.428415 0.301796 0.428598 0.430916 0.378313 -0.788210 0.378928 -0.770822 0.300617 0.387858 0.388224 -0.793808 0.318963 -0.771171 0.300503 -0.787853 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.829472 -0.021424 -0.041789 -0.043930 -0.042070 -0.021316 -1.00000 -5.56465162e-03 -1.17395848e+00 1.14359918e+00 6.93410637e+01 4.08094537e-02 7.36669051e+01 2.23901680e-02 2.77885871e+00 6.98675790e+01 -15.1158 -0.0002 0.0009 0.0009 10.6180 11.9701 22.6894 27.7869 49.8409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3431 27.6502 49.7799 62.6750 95.3804 166.5836 167.4868 195.3276 208.9772 232.1166 235.5339 236.9458 259.7755 267.3095 288.5957 373.2682 397.4176 520.4165 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-0.720207 17 0.449332e+00 -0.347433 -0.799994 18 0.310044e+00 -0.508577 -1.171042 19 0.297453e+00 -0.526582 -1.212499 20 0.271424e+00 -0.566352 -1.304073 21 0.267568e+00 -0.572567 -1.318383 22 0.256882e+00 -0.590266 -1.359137 23 0.255097e+00 -0.593294 -1.366110 0.691244e+06 5.839631 13.446248 1 0.102178e+02 1.009356 2.324129 2 0.800561e+01 0.903395 2.080143 3 0.468282e+01 0.670507 1.543900 4 0.383150e+01 0.583369 1.343257 5 0.271083e+01 0.433103 0.997256 6 0.181025e+01 0.257738 0.593463 7 0.180389e+01 0.256210 0.589946 8 0.163832e+01 0.214398 0.493670 9 0.157426e+01 0.197077 0.453786 10 0.148421e+01 0.171495 0.394882 11 0.147255e+01 0.168069 0.386994 12 0.146784e+01 0.166678 0.383790 13 0.139954e+01 0.145984 0.336140 14 0.137985e+01 0.139832 0.321976 15 0.133051e+01 0.124020 0.285566 16 0.119773e+01 0.078360 0.180430 17 0.117223e+01 0.069014 0.158912 18 0.108833e+01 0.036759 0.084640 19 0.108179e+01 0.034143 0.078616 20 0.106892e+01 0.028946 0.066650 21 0.106709e+01 0.028202 0.064936 22 0.106213e+01 0.026177 0.060275 23 0.106132e+01 0.025844 0.059509 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.551492e+06 5.741539 13.220382 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0141 -2.9839 2.9067 4.1657 -82.2756 -50.6995 -38.9433 0.0183 0.0136 14.0148 -24.9695 6.6067 18.3628 0.0183 0.0136 14.0148 -0.2080 -2.9508 18.8947 0.1236 -13.3410 21.7972 -0.0895 -12.6754 9.6562 -0.0672 -1031.5056 -523.2292 -188.8796 -0.7316 0.4428 0.7295 63.5122 0.0308 35.0694 -322.7342 -184.0216 -93.0903 43.3798 -0.3345 0.0704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4009902 8.688E-10 1.592E-5 0.1308086 0.1453293 -458.2556609 -458.2547167 -458.3119672 -17.0477339,11.3356211,5.7121128,-3.5569239,-5.9961703,10.5669216 C01 [X(H11O6)] 0.288877 0.7947247 -1.4039199 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-0.1262911 0.4718465 0.4069762 -0.0080028 -0.034003 -0.0409358 0.8283505 -0.2037187 -0.0260144 -0.1376239 0.4517981 -1.1284233 -0.0601339 -0.0624293 -0.0393472 -1.4169413 0.2285022 -0.0660904 0.3209825 -0.9010844 0.3996876 0.0207909 0.0291612 0.0035193 0.3605584 -0.0082341 0.0325047 -0.089096 0.2729157 -1.1819782 0.2542139 0.3147791 0.2497657 -1.1304436 0.0842055 0.3077064 0.058175 -0.9514575 0.3181145 -0.0763682 -0.0731058 -0.0261379 0.3605157 -0.0682921 -0.0152118 -0.0618069 0.3545491 -0.971038 -0.0591785 -0.0048463 -0.0678348 -1.1264688 -0.0211215 -0.0019891 -0.0202653 -0.9387968 69.340345|-0.5238732|74.8731418|0.1036575|1.1839041|68.662061 0.000032801 0.000002329 -0.000006160 -0.000026150 -0.000027916 -0.000021745 -0.000005593 0.000009210 0.000008630 -0.000038652 0.000022624 0.000025815 0.000019640 0.000014730 0.000010181 0.000013767 0.000003985 -0.000012729 0.000023054 0.000005954 -0.000005382 -0.000023027 -0.000003107 -0.000007480 0.000012882 0.000026690 0.000005015 -0.000003586 -0.000008457 0.000004764 -0.000007944 -0.000006779 0.000001250 0.000001439 -0.000026308 0.000018094 -0.000027814 0.000000022 -0.000015322 0.000017465 0.000001059 0.000009721 0.000009385 -0.000026447 0.000003858 0.000006919 0.000004931 -0.000003721 -0.000004585 0.000007479 -0.000014789 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3868,.444,-1.4444;1.3255,1.2055,-.4082;.598,.5474,-2.3782;-.9613,1.1147,-.9331;.3162,-1.0048,-.8667;1.4489,-1.3639,.9834;-2.3099,-1.0679,.6049;-1.4725,-1.4797,.3136;1.8908,1.619,.3246;1.2942,2.2128,.7957;-2.2333,-.1516,.2676;2.046,.0208,1.2491;.2301,-1.8704,-.3307;.3927,-2.5923,-.949;-1.8182,1.4723,-.5254;-1.5315,2.0982,.1503;2.0404,-.8926,1.6026; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3868,.444,-1.4444;1.3255,1.2055,-.4082;.598,.5474,-2.3782;-.9613,1.1147,-.9331;.3162,-1.0048,-.8667;1.4489,-1.3639,.9834;-2.3099,-1.0679,.6049;-1.4725,-1.4797,.3136;1.8908,1.619,.3246;1.2942,2.2128,.7957;-2.2333,-.1516,.2676;2.046,.0208,1.2491;.2301,-1.8704,-.3307;.3927,-2.5923,-.949;-1.8182,1.4723,-.5254;-1.5315,2.0982,.1503;2.0404,-.8926,1.6026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF30 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 284.3877754252 17 17 17 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) -0.0140406011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.592123 0.000000 0.963047 2.200812 0.000000 1.590161 2.348024 2.200419 0.000000 1.561286 2.472724 2.184820 2.475676 0.000000 3.207844 2.924599 3.959458 3.952890 2.198778 0.000000 3.709020 4.405719 4.468084 2.991259 3.010981 3.789377 0.000000 3.201232 3.944631 3.955029 2.923468 2.195065 2.999438 0.977564 0.000000 2.602367 1.013707 3.182043 3.157668 3.283750 3.086524 4.994362 4.573186 0.000000 2.995060 1.570048 3.651381 3.046646 3.751449 3.584951 4.877386 4.639178 0.964625 0.000000 3.185936 3.868268 3.937669 2.159413 2.918027 3.942209 0.979407 1.531315 4.488530 4.279373 0.000000 3.191679 2.160814 3.941007 3.873288 2.919010 1.531178 4.535843 3.937829 1.852780 2.361259 4.393838 0.000000 2.573099 3.266038 3.189535 3.270009 1.021699 1.862539 2.823239 1.861869 3.919613 4.367371 3.062767 3.061076 0.000000 3.076364 3.947874 3.455731 3.946549 1.591415 2.521662 3.470193 2.512175 4.647728 5.190942 3.785893 3.793878 0.964289 0.000000 2.600726 3.157175 3.182207 1.014056 3.287626 4.581977 2.823453 3.088364 3.808034 3.461369 1.854236 4.493088 3.925157 4.646311 0.000000 2.993148 3.044839 3.651449 1.570326 3.751923 4.643565 3.291875 3.582104 3.460105 2.900766 2.359610 4.280333 4.368510 5.187596 0.964620 0.000000 3.715491 2.992716 4.472262 4.412398 3.013760 0.977438 4.466657 3.787684 2.821991 3.294165 4.538311 0.979469 2.823326 3.480611 5.001022 4.879806 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.0068,-.8794,1.2793;1.1675,-1.3391,.3073;-.0072,-1.2539,2.1665;-1.1806,-1.3322,.3067;.0023,.6758,1.1421;1.508,1.517,-.2217;-2.2266,1.2418,-.8016;-1.4914,1.526,-.2234;1.8975,-1.5414,-.3663;1.4437,-1.9556,-1.11;-2.195,.2652,-.7337;2.1989,.2496,-.7325;.0077,1.6613,.8725;.0012,2.1691,1.6922;-1.9106,-1.5303,-.3687;-1.4571,-1.9437,-1.113;2.24,1.2258,-.8003; 1.8083362 1.3561908 1.0098520 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= 198 RedAO= T EigKep= 4.82D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400990181517 -458.400990182 1 4.568484418222e+02 -1.664038756623e+03 4.644090384217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT39.500S Tue Jul 18 13:30:09 2023 -19.10834 -19.10442 -19.10428 -19.09961 -19.09959 -19.05693 -1.00237 -0.99396 -0.99060 -0.98133 -0.98023 -0.91086 -0.52422 -0.51547 -0.51299 -0.50602 -0.50385 -0.42469 -0.40114 -0.39749 -0.38189 -0.38086 -0.35898 -0.31311 -0.30923 -0.30635 -0.30439 -0.30176 -0.26847 -0.26744 0.01578 0.05625 0.06845 0.07725 0.10235 0.10910 0.11791 0.12489 0.12631 0.14791 0.15948 0.16181 0.17499 0.17878 0.18775 0.19570 0.20619 0.21507 0.22554 0.23503 0.24443 0.24755 0.24825 0.27210 0.27635 0.27913 0.28130 0.30364 0.30716 0.32518 0.33005 0.35665 0.44032 0.45153 0.47991 0.51348 0.52901 0.53647 0.56313 0.57753 0.58857 0.60784 0.61984 0.62181 0.64326 0.64527 0.93566 0.95881 0.96579 0.98166 0.98409 1.00477 1.00505 1.01161 1.02527 1.04830 1.06894 1.07222 1.08108 1.09593 1.12328 1.13122 1.14379 1.16112 1.22661 1.24509 1.26791 1.28295 1.30432 1.31761 1.32777 1.34242 1.35926 1.37353 1.41012 1.42640 1.46875 1.48186 1.49807 1.51428 1.56443 1.56972 1.57483 1.62813 1.63298 1.64046 1.67734 1.72779 1.73189 1.74586 1.77517 1.83725 1.99256 2.03639 2.05885 2.07766 2.10556 2.13562 2.28708 2.29633 2.35185 2.35698 2.46134 2.55577 2.56489 2.56957 2.60422 2.61409 2.68496 2.73599 2.75268 2.76763 2.77508 2.86165 3.03235 3.04110 3.07381 3.10010 3.10564 3.11797 3.13297 3.14238 3.15712 3.16085 3.17347 3.18157 3.25904 3.27718 3.31562 3.33829 3.35035 3.36113 3.39046 3.68229 3.69461 3.73626 3.74205 3.74587 3.91146 3.91249 3.92166 3.93465 3.94356 3.97064 4.95336 4.96439 5.01757 5.03428 5.05617 5.10227 5.11529 5.33743 5.34047 5.40269 5.40764 5.44402 5.58728 5.68178 5.68890 5.72304 5.74419 5.74869 49.88935 49.89907 49.91415 49.91876 49.93347 50.01684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.131268 0.428415 0.301796 0.428598 0.430916 0.378313 -0.788210 0.378928 -0.770822 0.300617 0.387858 0.388224 -0.793808 0.318963 -0.771171 0.300503 -0.787853 -1.00000 -0.0141 -2.9839 2.9067 4.1657 -82.2756 -50.6995 -38.9433 0.0183 0.0136 14.0148 -24.9695 6.6067 18.3628 0.0183 0.0136 14.0148 -0.2080 -2.9508 18.8947 0.1236 -13.3410 21.7972 -0.0895 -12.6754 9.6562 -0.0672 -1031.5056 -523.2292 -188.8797 -0.7316 0.4428 0.7294 63.5122 0.0309 35.0694 -322.7342 -184.0216 -93.0903 43.3798 -0.3345 0.0704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF30 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4009902 RMSD=8.744e-10 Dipole=0.2888772,0.7947247,-1.4039198 Quadrupole=-17.0477338,11.3356207,5.7121131,-3.5569244,-5.9961695,10.5669213 PG=C01 [X(H11O6)] 0 0.3867534424 0.4439520218 -1.4443539738 0 1.3254881897 1.2054968438 -0.4081672415 0 0.5979924295 0.5473668361 -2.3782399883 0 -0.9613127297 1.1147071961 -0.9330636762 0 0.3162415167 -1.0048268621 -0.8667017872 0 1.4489299225 -1.3638803514 0.9833586798 0 -2.3098637251 -1.0678873908 0.604896343 0 -1.4724899075 -1.4797242038 0.3136473776 0 1.8908333766 1.6189792822 0.3246486052 0 1.2942273184 2.2128134447 0.7957369392 0 -2.2333283625 -0.1515948908 0.2675699918 0 2.0460057158 0.0208184662 1.2490922055 0 0.2300661428 -1.870386828 -0.3307465819 0 0.3926838067 -2.5922705468 -0.9490444392 0 -1.8182071147 1.4722970213 -0.5254236447 0 -1.5314905407 2.0981663523 0.1502776395 0 2.0404140465 -0.892620212 1.6025876275 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3868,.444,-1.4444;1.3255,1.2055,-.4082;.598,.5474,-2.3782;-.9613,1.1147,-.9331;.3162,-1.0048,-.8667;1.4489,-1.3639,.9834;-2.3099,-1.0679,.6049;-1.4725,-1.4797,.3136;1.8908,1.619,.3246;1.2942,2.2128,.7957;-2.2333,-.1516,.2676;2.046,.0208,1.2491;.2301,-1.8704,-.3307;.3927,-2.5923,-.949;-1.8182,1.4723,-.5254;-1.5315,2.0982,.1503;2.0404,-.8926,1.6026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF30 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 284.3877754252 17 17 17 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) -0.0140406011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.592123 0.000000 0.963047 2.200812 0.000000 1.590161 2.348024 2.200419 0.000000 1.561286 2.472724 2.184820 2.475676 0.000000 3.207844 2.924599 3.959458 3.952890 2.198778 0.000000 3.709020 4.405719 4.468084 2.991259 3.010981 3.789377 0.000000 3.201232 3.944631 3.955029 2.923468 2.195065 2.999438 0.977564 0.000000 2.602367 1.013707 3.182043 3.157668 3.283750 3.086524 4.994362 4.573186 0.000000 2.995060 1.570048 3.651381 3.046646 3.751449 3.584951 4.877386 4.639178 0.964625 0.000000 3.185936 3.868268 3.937669 2.159413 2.918027 3.942209 0.979407 1.531315 4.488530 4.279373 0.000000 3.191679 2.160814 3.941007 3.873288 2.919010 1.531178 4.535843 3.937829 1.852780 2.361259 4.393838 0.000000 2.573099 3.266038 3.189535 3.270009 1.021699 1.862539 2.823239 1.861869 3.919613 4.367371 3.062767 3.061076 0.000000 3.076364 3.947874 3.455731 3.946549 1.591415 2.521662 3.470193 2.512175 4.647728 5.190942 3.785893 3.793878 0.964289 0.000000 2.600726 3.157175 3.182207 1.014056 3.287626 4.581977 2.823453 3.088364 3.808034 3.461369 1.854236 4.493088 3.925157 4.646311 0.000000 2.993148 3.044839 3.651449 1.570326 3.751923 4.643565 3.291875 3.582104 3.460105 2.900766 2.359610 4.280333 4.368510 5.187596 0.964620 0.000000 3.715491 2.992716 4.472262 4.412398 3.013760 0.977438 4.466657 3.787684 2.821991 3.294165 4.538311 0.979469 2.823326 3.480611 5.001022 4.879806 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.0068,-.8794,1.2793;1.1675,-1.3391,.3073;-.0072,-1.2539,2.1665;-1.1806,-1.3322,.3067;.0023,.6758,1.1421;1.508,1.517,-.2217;-2.2266,1.2418,-.8016;-1.4914,1.526,-.2234;1.8975,-1.5414,-.3663;1.4437,-1.9556,-1.11;-2.195,.2652,-.7337;2.1989,.2496,-.7325;.0077,1.6613,.8725;.0012,2.1691,1.6922;-1.9106,-1.5303,-.3687;-1.4571,-1.9437,-1.113;2.24,1.2258,-.8003; 1.8083362 1.3561908 1.0098520 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= 198 RedAO= T EigKep= 4.82D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.400990181517 -458.400990182 1 4.568484418222e+02 -1.664038756623e+03 4.644090384217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT248.700S Tue Jul 18 13:30:45 2023 -19.10834 -19.10442 -19.10428 -19.09961 -19.09959 -19.05693 -1.00237 -0.99396 -0.99060 -0.98133 -0.98023 -0.91086 -0.52422 -0.51547 -0.51299 -0.50602 -0.50385 -0.42469 -0.40114 -0.39749 -0.38189 -0.38086 -0.35898 -0.31311 -0.30923 -0.30635 -0.30439 -0.30176 -0.26847 -0.26744 0.01578 0.05625 0.06845 0.07725 0.10235 0.10910 0.11791 0.12489 0.12631 0.14791 0.15948 0.16181 0.17499 0.17878 0.18775 0.19570 0.20619 0.21507 0.22554 0.23503 0.24443 0.24755 0.24825 0.27210 0.27635 0.27913 0.28130 0.30364 0.30716 0.32518 0.33005 0.35665 0.44032 0.45153 0.47991 0.51348 0.52901 0.53647 0.56313 0.57753 0.58857 0.60784 0.61984 0.62181 0.64326 0.64527 0.93566 0.95881 0.96579 0.98166 0.98409 1.00477 1.00505 1.01161 1.02527 1.04830 1.06894 1.07222 1.08108 1.09593 1.12328 1.13122 1.14379 1.16112 1.22661 1.24509 1.26791 1.28295 1.30432 1.31761 1.32777 1.34242 1.35926 1.37353 1.41012 1.42640 1.46875 1.48186 1.49807 1.51428 1.56443 1.56972 1.57483 1.62813 1.63298 1.64046 1.67734 1.72779 1.73189 1.74586 1.77517 1.83725 1.99256 2.03639 2.05885 2.07766 2.10556 2.13562 2.28708 2.29633 2.35185 2.35698 2.46134 2.55577 2.56489 2.56957 2.60422 2.61409 2.68496 2.73599 2.75268 2.76763 2.77508 2.86165 3.03235 3.04110 3.07381 3.10010 3.10564 3.11797 3.13297 3.14238 3.15712 3.16085 3.17347 3.18157 3.25904 3.27718 3.31562 3.33829 3.35035 3.36113 3.39046 3.68229 3.69461 3.73626 3.74205 3.74587 3.91146 3.91249 3.92166 3.93465 3.94356 3.97064 4.95336 4.96439 5.01757 5.03428 5.05617 5.10227 5.11529 5.33743 5.34047 5.40269 5.40764 5.44402 5.58728 5.68178 5.68890 5.72304 5.74419 5.74869 49.88935 49.89907 49.91415 49.91876 49.93347 50.01684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.131268 0.428415 0.301796 0.428598 0.430916 0.378313 -0.788210 0.378928 -0.770822 0.300617 0.387858 0.388224 -0.793808 0.318963 -0.771171 0.300503 -0.787853 -1.00000 -0.0141 -2.9839 2.9067 4.1657 -82.2756 -50.6995 -38.9433 0.0183 0.0136 14.0148 -24.9695 6.6067 18.3628 0.0183 0.0136 14.0148 -0.2080 -2.9508 18.8947 0.1236 -13.3410 21.7972 -0.0895 -12.6754 9.6562 -0.0672 -1031.5056 -523.2292 -188.8797 -0.7316 0.4428 0.7294 63.5122 0.0309 35.0694 -322.7342 -184.0216 -93.0903 43.3798 -0.3345 0.0704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF30 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4009902 RMSD=8.744e-10 Dipole=0.2888772,0.7947247,-1.4039198 Quadrupole=-17.0477338,11.3356207,5.7121131,-3.5569244,-5.9961695,10.5669213 PG=C01 [X(H11O6)] 0 0.3867534424 0.4439520218 -1.4443539738 0 1.3254881897 1.2054968438 -0.4081672415 0 0.5979924295 0.5473668361 -2.3782399883 0 -0.9613127297 1.1147071961 -0.9330636762 0 0.3162415167 -1.0048268621 -0.8667017872 0 1.4489299225 -1.3638803514 0.9833586798 0 -2.3098637251 -1.0678873908 0.604896343 0 -1.4724899075 -1.4797242038 0.3136473776 0 1.8908333766 1.6189792822 0.3246486052 0 1.2942273184 2.2128134447 0.7957369392 0 -2.2333283625 -0.1515948908 0.2675699918 0 2.0460057158 0.0208184662 1.2490922055 0 0.2300661428 -1.870386828 -0.3307465819 0 0.3926838067 -2.5922705468 -0.9490444392 0 -1.8182071147 1.4722970213 -0.5254236447 0 -1.5314905407 2.0981663523 0.1502776395 0 2.0404140465 -0.892620212 1.6025876275 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3868,.444,-1.4444;1.3255,1.2055,-.4082;.598,.5474,-2.3782;-.9613,1.1147,-.9331;.3162,-1.0048,-.8667;1.4489,-1.3639,.9834;-2.3099,-1.0679,.6049;-1.4725,-1.4797,.3136;1.8908,1.619,.3246;1.2942,2.2128,.7957;-2.2333,-.1516,.2676;2.046,.0208,1.2491;.2301,-1.8704,-.3307;.3927,-2.5923,-.949;-1.8182,1.4723,-.5254;-1.5315,2.0982,.1503;2.0404,-.8926,1.6026; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF30 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 284.3877754252 17 17 17 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) -0.0140406011 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.592123 0.000000 0.963047 2.200812 0.000000 1.590161 2.348024 2.200419 0.000000 1.561286 2.472724 2.184820 2.475676 0.000000 3.207844 2.924599 3.959458 3.952890 2.198778 0.000000 3.709020 4.405719 4.468084 2.991259 3.010981 3.789377 0.000000 3.201232 3.944631 3.955029 2.923468 2.195065 2.999438 0.977564 0.000000 2.602367 1.013707 3.182043 3.157668 3.283750 3.086524 4.994362 4.573186 0.000000 2.995060 1.570048 3.651381 3.046646 3.751449 3.584951 4.877386 4.639178 0.964625 0.000000 3.185936 3.868268 3.937669 2.159413 2.918027 3.942209 0.979407 1.531315 4.488530 4.279373 0.000000 3.191679 2.160814 3.941007 3.873288 2.919010 1.531178 4.535843 3.937829 1.852780 2.361259 4.393838 0.000000 2.573099 3.266038 3.189535 3.270009 1.021699 1.862539 2.823239 1.861869 3.919613 4.367371 3.062767 3.061076 0.000000 3.076364 3.947874 3.455731 3.946549 1.591415 2.521662 3.470193 2.512175 4.647728 5.190942 3.785893 3.793878 0.964289 0.000000 2.600726 3.157175 3.182207 1.014056 3.287626 4.581977 2.823453 3.088364 3.808034 3.461369 1.854236 4.493088 3.925157 4.646311 0.000000 2.993148 3.044839 3.651449 1.570326 3.751923 4.643565 3.291875 3.582104 3.460105 2.900766 2.359610 4.280333 4.368510 5.187596 0.964620 0.000000 3.715491 2.992716 4.472262 4.412398 3.013760 0.977438 4.466657 3.787684 2.821991 3.294165 4.538311 0.979469 2.823326 3.480611 5.001022 4.879806 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.0068,-.8794,1.2793;1.1675,-1.3391,.3073;-.0072,-1.2539,2.1665;-1.1806,-1.3322,.3067;.0023,.6758,1.1421;1.508,1.517,-.2217;-2.2266,1.2418,-.8016;-1.4914,1.526,-.2234;1.8975,-1.5414,-.3663;1.4437,-1.9556,-1.11;-2.195,.2652,-.7337;2.1989,.2496,-.7325;.0077,1.6613,.8725;.0012,2.1691,1.6922;-1.9106,-1.5303,-.3687;-1.4571,-1.9437,-1.113;2.24,1.2258,-.8003; 1.8083362 1.3561908 1.0098520 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= 333 RedAO= T EigKep= 3.34D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.405107207362 -458.416348250282 -0.011241042920 -458.416403715161 -0.000055464879 -458.416414945669 -0.000011230509 -458.416421539805 -0.000006594136 -458.416421587745 -0.000000047940 -458.416421593287 -0.000000005542 -458.416421593670 -0.000000000383 -458.416421593701 -0.000000000031 -458.416421594 9 4.568020903834e+02 -1.664192689291e+03 4.645938911163e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT418.500S Tue Jul 18 13:31:38 2023 -19.10808 -19.10420 -19.10406 -19.09972 -19.09970 -19.05674 -1.00135 -0.99284 -0.98951 -0.98020 -0.97918 -0.91011 -0.52311 -0.51422 -0.51179 -0.50493 -0.50279 -0.42443 -0.40131 -0.39782 -0.38195 -0.38113 -0.35896 -0.31336 -0.30958 -0.30654 -0.30477 -0.30216 -0.26839 -0.26722 0.01437 0.05435 0.06714 0.07477 0.10016 0.10703 0.11741 0.12362 0.12561 0.14687 0.15752 0.16074 0.17400 0.17748 0.18583 0.19288 0.20466 0.21259 0.22309 0.23164 0.24130 0.24458 0.24577 0.26865 0.27487 0.27508 0.27951 0.29684 0.30405 0.32030 0.32633 0.34511 0.41843 0.42731 0.46908 0.47462 0.47514 0.50584 0.51790 0.53003 0.54378 0.54395 0.55361 0.56013 0.57533 0.61330 0.62605 0.64228 0.66754 0.68016 0.70511 0.70796 0.71400 0.72840 0.75772 0.76986 0.78077 0.78481 0.78856 0.80593 0.84744 0.85657 0.85901 0.87090 0.87243 0.89818 0.92449 0.92538 0.93231 0.94346 0.94858 0.95216 0.98181 0.98856 1.00218 1.00754 1.01580 1.03090 1.04156 1.04413 1.05940 1.06282 1.07466 1.07714 1.10324 1.10880 1.12534 1.13826 1.14767 1.15069 1.16009 1.17840 1.20374 1.22835 1.24755 1.25088 1.31478 1.32650 1.32711 1.36697 1.36748 1.38535 1.41988 1.42898 1.44336 1.46101 1.46248 1.48351 1.53274 1.53452 1.54412 1.58082 1.58505 1.59610 1.62188 1.62308 1.63857 1.65607 1.67566 1.71967 1.79088 1.86019 1.88296 1.95353 1.96597 2.02273 2.15471 2.16970 2.23138 2.24534 2.33717 2.35105 2.45579 2.71712 2.72205 2.73291 2.73419 2.75321 2.76818 2.82836 2.83034 2.87694 2.92978 2.94156 3.07405 3.09570 3.13390 3.16119 3.18919 3.22359 3.22624 3.26245 3.26509 3.28989 3.30486 3.31950 3.32684 3.36162 3.39648 3.39969 3.44397 3.44826 3.45604 3.46127 3.47732 3.49277 3.50770 3.51436 3.52907 3.56080 3.58183 3.60309 3.68166 3.71028 3.84543 3.89578 3.91261 3.97852 3.99779 4.01406 4.02701 4.03903 4.07688 4.12202 4.12548 4.13708 4.16271 4.17729 4.19333 4.20606 4.24134 4.29983 4.33319 4.35660 4.36233 4.42808 4.67083 4.67335 4.68182 4.75584 4.75932 4.79920 4.86156 4.88883 4.93572 4.94211 4.95320 5.01090 5.01140 5.02316 5.02365 5.05893 5.05938 5.13067 5.15129 5.15971 5.18264 5.20194 5.21480 5.23987 5.25622 5.26634 5.30657 5.31649 5.31707 5.32460 5.34533 5.35890 5.38383 5.38806 5.40927 5.41014 5.42880 5.45497 5.46678 5.48595 5.50594 5.51577 5.55746 5.58395 5.59247 5.59885 5.60142 5.60865 5.61222 5.62274 5.64286 5.67654 5.69290 5.73468 5.73985 5.84456 5.89383 5.90702 5.92216 5.96121 6.85698 6.86257 6.90128 6.98475 6.99532 7.01625 7.03351 7.06337 7.07205 7.11971 7.17330 14.33802 14.34706 14.35495 14.36087 14.36498 14.37335 14.37890 14.39717 14.39850 14.41964 14.42688 14.46521 14.47131 14.47528 14.48332 14.50353 14.53278 14.57173 14.58245 14.64661 14.65258 14.67353 14.67904 14.68355 14.94167 15.02804 15.04563 15.04983 15.10078 15.10214 50.02924 50.03035 50.04190 50.05012 50.06000 50.13977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.168585 0.544265 0.264666 0.544539 0.545983 0.414786 -0.861384 0.416195 -0.852463 0.280659 0.433855 0.434331 -0.848306 0.284816 -0.853079 0.280574 -0.860851 -1.00000 -0.0129 -2.7467 2.6969 3.8494 -80.3753 -50.1176 -38.8578 0.0167 0.0119 13.5458 -23.9250 6.3326 17.5924 0.0167 0.0119 13.5458 -0.2010 -1.1916 18.0017 0.1248 -12.9228 20.0045 -0.0865 -12.1245 8.9446 -0.0635 -1009.4886 -520.6171 -188.5411 -0.6920 0.4055 0.6738 61.9264 0.0227 33.7614 -315.2266 -181.5288 -92.1414 40.4414 -0.3169 0.0658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF30water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4164216 RMSD=5.104e-09 Dipole=0.267849,0.7291649,-1.300082 Quadrupole=-16.3362975,10.9108871,5.4254104,-3.4251564,-5.7362486,10.1946236 PG=C01 [X(H11O6)] 0 0.3867534424 0.4439520218 -1.4443539738 0 1.3254881897 1.2054968438 -0.4081672415 0 0.5979924295 0.5473668361 -2.3782399883 0 -0.9613127297 1.1147071961 -0.9330636762 0 0.3162415167 -1.0048268621 -0.8667017872 0 1.4489299225 -1.3638803514 0.9833586798 0 -2.3098637251 -1.0678873908 0.604896343 0 -1.4724899075 -1.4797242038 0.3136473776 0 1.8908333766 1.6189792822 0.3246486052 0 1.2942273184 2.2128134447 0.7957369392 0 -2.2333283625 -0.1515948908 0.2675699918 0 2.0460057158 0.0208184662 1.2490922055 0 0.2300661428 -1.870386828 -0.3307465819 0 0.3926838067 -2.5922705468 -0.9490444392 0 -1.8182071147 1.4722970213 -0.5254236447 0 -1.5314905407 2.0981663523 0.1502776395 0 2.0404140465 -0.892620212 1.6025876275