Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization acidity/ CONF25 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:.7117,.2891,-1.3968;2.6098,.0468,.8094;1.108,.4841,-2.2494;-.5536,1.0892,-1.0883;.3263,-1.1597,-1.2019;.7259,.6666,1.7563;-1.9355,-.8458,.6087;-1.915,-.0039,.1132;2.119,.8525,.6246;1.5981,.6458,-.2313;-1.2833,-1.3933,.125;-.6696,.0235,1.8115;-.0071,-2.0977,-.9682;-.5597,-2.3509,-1.713;-1.4052,1.5514,-.772;-1.1333,2.0103,.0288;-.0412,.5327,2.3471; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187268/Gau-18687.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187268/" 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/ CONF25 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 7 8 9 11 12 13 15 3 4 5 10 9 15 13 9 17 8 11 12 15 10 13 17 14 16 0.9602 1.5285 1.5118 1.5071 0.9613 1.0193 1.0225 1.8045 0.9774 0.9771 0.9794 1.9506 1.8608 1.0231 1.8221 0.9701 0.9614 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 3 3 4 4 5 8 8 11 2 2 6 5 5 11 4 4 8 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 4 5 10 5 10 10 11 12 12 6 10 10 11 14 14 8 16 16 12 114.4954 114.4734 113.3211 105.3408 101.9427 106.0815 102.5473 85.1297 96.9797 100.7927 104.5571 96.3595 90.6249 104.5972 99.4448 89.8527 103.7987 94.593 104.2785 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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 9 7 1 7 7 1 1 9 7 1 7 7 4 5 6 8 10 11 12 4 5 6 8 10 11 12 15 13 17 15 9 13 17 15 13 17 15 9 13 17 6 7 4 2 12 4 1 6 7 4 2 12 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.9315 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 172.8295 178.7422 165.3284 173.909 168.3076 176.1823 184.3183 181.8943 177.8199 178.7808 179.3186 181.5369 175.423 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 3 3 4 4 5 5 3 3 4 4 10 10 3 3 5 5 10 10 8 8 12 12 11 11 12 12 8 11 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 2 6 2 6 2 6 11 14 11 14 11 14 8 16 8 16 8 16 5 14 5 14 4 16 4 16 6 6 12 12 -91.3664 166.7243 144.6921 42.7828 35.6256 -66.2837 -150.6679 -51.8932 -23.9314 74.8433 82.4334 -178.792 146.4151 -119.7279 19.2764 113.1335 -90.2213 3.6358 24.07 -80.1991 -61.5129 -165.782 -15.5503 -119.1773 80.3377 -23.2892 -64.6256 37.226 -87.4188 18.5576 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 304 204 292.8224862990 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= 2.95D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 34 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00101 0.00218 0.00468 0.00549 0.00639 0.00853 0.00980 0.01246 0.01590 0.01805 0.01992 0.02675 0.02892 0.03651 0.04254 0.04499 0.04791 0.05163 0.05519 0.05688 0.06062 0.06452 0.06713 0.07218 0.07684 0.07950 0.08455 0.09608 0.09942 0.10765 0.10968 0.11510 0.12821 0.40176 0.42073 0.43872 0.48783 0.49694 0.50139 0.52247 0.55022 0.55210 0.55280 0.55431 -2.26301632e-05 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 1.82021 2.99957 3.00559 2.97852 1.82245 1.91923 1.91732 3.43459 1.85439 1.85486 1.85346 3.54183 3.47371 1.92239 3.49260 1.84799 1.82230 1.82240 2.01238 2.04178 1.98187 1.77851 1.81074 1.80870 1.79457 1.62723 1.70826 1.87217 1.83717 1.74473 1.59558 1.84104 1.89496 1.58940 1.83878 1.89781 1.81946 3.07471 3.00706 3.10199 2.95748 3.04226 2.92204 3.06276 3.25222 3.21577 3.13418 3.03443 3.16142 3.09516 3.11888 -1.31650 3.04118 2.76808 0.84257 0.93004 -0.99547 -2.67296 -0.77831 -0.45136 1.44329 1.40534 -2.98319 2.70039 -1.68754 0.47892 2.37418 -1.38066 0.51460 0.40792 -1.43121 -1.22767 -3.06681 -0.45375 -2.28953 1.25623 -0.57954 -0.99445 0.80651 -1.80176 0.10678 0.00002 -0.00006 -0.00003 -0.00009 -0.00000 -0.00007 0.00004 0.00005 0.00000 -0.00003 0.00011 -0.00006 -0.00000 0.00007 -0.00006 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00006 -0.00003 0.00000 0.00001 -0.00008 -0.00000 -0.00000 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00007 -0.00003 -0.00002 0.00003 0.00003 0.00005 0.00004 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00002 -0.00005 -0.00004 0.00000 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00007 -0.00014 -0.00000 0.00000 -0.00001 0.00013 -0.00001 -0.00000 0.00001 -0.00020 -0.00004 0.00003 -0.00007 0.00001 -0.00000 -0.00000 -0.00009 -0.00007 0.00011 0.00006 0.00027 -0.00027 0.00001 0.00009 0.00003 -0.00005 -0.00000 -0.00012 -0.00001 0.00001 -0.00007 -0.00001 0.00003 0.00028 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00007 -0.00004 -0.00005 0.00009 0.00001 0.00006 0.00008 -0.00003 -0.00006 0.00014 -0.00017 -0.00008 -0.00034 -0.00024 -0.00041 -0.00032 0.00012 0.00004 0.00001 -0.00007 0.00025 0.00017 -0.00010 0.00019 0.00002 0.00030 0.00022 0.00051 0.00002 0.00003 -0.00006 -0.00006 -0.00012 -0.00017 -0.00008 -0.00013 -0.00022 -0.00019 0.00032 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00014 -0.00000 0.00000 -0.00001 0.00013 -0.00001 -0.00000 0.00001 -0.00020 -0.00004 0.00003 -0.00007 0.00001 -0.00000 -0.00000 -0.00008 -0.00007 0.00011 0.00006 0.00027 -0.00027 0.00001 0.00009 0.00003 -0.00005 -0.00000 -0.00012 -0.00001 0.00001 -0.00007 -0.00001 0.00003 0.00028 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00007 -0.00004 -0.00005 0.00009 0.00001 0.00006 0.00008 -0.00003 -0.00006 0.00014 -0.00017 -0.00008 -0.00034 -0.00024 -0.00041 -0.00032 0.00012 0.00004 0.00001 -0.00007 0.00025 0.00017 -0.00010 0.00019 0.00002 0.00030 0.00022 0.00051 0.00002 0.00003 -0.00006 -0.00006 -0.00012 -0.00017 -0.00008 -0.00013 -0.00022 -0.00019 0.00032 0.00026 1.82022 2.99952 3.00565 2.97838 1.82245 1.91923 1.91732 3.43472 1.85439 1.85486 1.85347 3.54163 3.47367 1.92242 3.49254 1.84800 1.82230 1.82240 2.01229 2.04171 1.98197 1.77857 1.81101 1.80843 1.79459 1.62732 1.70830 1.87212 1.83717 1.74461 1.59557 1.84105 1.89489 1.58939 1.83881 1.89809 1.81945 3.07472 3.00704 3.10202 2.95747 3.04233 2.92201 3.06271 3.25231 3.21578 3.13424 3.03451 3.16139 3.09509 3.11902 -1.31668 3.04109 2.76774 0.84233 0.92963 -0.99579 -2.67284 -0.77827 -0.45135 1.44322 1.40559 -2.98302 2.70029 -1.68735 0.47893 2.37448 -1.38043 0.51511 0.40795 -1.43119 -1.22774 -3.06687 -0.45388 -2.28970 1.25615 -0.57967 -0.99467 0.80632 -1.80144 0.10704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000037 0.001151 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.703092e-07 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 7 8 9 11 12 13 15 3 4 5 10 9 15 13 9 17 8 11 12 15 10 13 17 14 16 0.9632 1.5873 1.5905 1.5762 0.9644 1.0156 1.0146 1.8175 0.9813 0.9815 0.9808 1.8743 1.8382 1.0173 1.8482 0.9779 0.9643 0.9644 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 3 3 4 4 5 8 8 11 2 2 6 5 5 11 4 4 8 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 4 5 10 5 10 10 11 12 12 6 10 10 11 14 14 8 16 16 12 115.3006 116.9852 113.5526 101.9013 103.7476 103.631 102.8213 93.2335 97.8763 107.2674 105.2624 99.9659 91.4201 105.4837 108.5732 91.0657 105.3543 108.7365 104.2474 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 9 7 1 7 7 1 1 9 7 1 7 4 5 6 8 10 11 12 4 5 6 8 10 11 15 13 17 15 9 13 17 15 13 17 15 9 13 6 7 4 2 12 4 1 6 7 4 2 12 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.1676 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.2921 177.7312 169.4513 174.3089 167.4208 175.4831 186.3382 184.2499 179.5753 173.86 181.1359 177.3394 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 3 3 4 4 5 5 3 3 4 4 10 10 3 3 5 5 10 10 8 8 12 12 11 11 12 12 8 11 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 2 6 2 6 2 6 11 14 11 14 11 14 8 16 8 16 8 16 5 14 5 14 4 16 4 16 6 6 12 -75.4301 174.2465 158.5993 48.2759 53.2873 -57.0361 -153.1494 -44.5939 -25.8612 82.6944 80.5203 -170.9242 154.721 -96.6887 27.4399 136.0303 -79.1058 29.4846 23.3723 -82.0025 -70.3405 -175.7154 -25.9981 -131.1804 71.9769 -33.2054 -56.9778 46.2096 -103.2331 -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) -0.0151152941 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:.7117,.2891,-1.3968;2.6098,.0468,.8094;1.108,.4841,-2.2493;-.5536,1.0892,-1.0883;.3263,-1.1597,-1.2019;.7259,.6666,1.7563;-1.9355,-.8458,.6087;-1.915,-.0039,.1132;2.119,.8525,.6246;1.5981,.6458,-.2313;-1.2833,-1.3933,.125;-.6696,.0235,1.8115;-.0071,-2.0977,-.9682;-.5597,-2.3509,-1.713;-1.4052,1.5514,-.772;-1.1333,2.0103,.0288;-.0412,.5327,2.3471; 0.000000 2.920393 0.000000 0.960157 3.435466 0.000000 1.528457 3.833356 2.115428 0.000000 1.511827 3.273414 2.100053 2.417533 0.000000 3.175679 2.197708 4.028003 3.147622 3.499459 0.000000 3.509692 4.636488 4.381795 2.921207 2.914253 3.269175 0.000000 3.043940 4.578334 3.867599 2.119387 2.844090 3.181812 0.977068 0.000000 2.526682 0.961320 3.068820 3.183231 3.255617 1.804474 4.395892 4.155539 0.000000 1.507117 1.570081 2.083037 2.358166 2.412329 2.170651 3.926437 3.589263 1.023051 0.000000 3.021024 4.206971 3.857532 2.857842 2.099073 3.307788 0.979406 1.526330 4.107223 3.547872 0.000000 3.503094 3.429222 4.456724 3.091528 3.387099 1.537577 1.950576 2.106133 3.142061 3.114915 2.286543 0.000000 2.529264 3.821891 3.090343 3.235566 1.022526 3.949898 2.787991 3.032061 3.970035 3.262861 1.822062 3.558825 0.000000 2.947264 4.707159 3.332588 3.496364 1.570119 4.774387 3.090165 3.268116 4.785625 3.978936 2.195228 4.251167 0.961367 0.000000 2.542607 4.569958 3.104458 1.019261 3.245464 3.422995 2.816781 1.860823 3.854731 3.183129 3.080772 3.090271 3.912675 4.102303 0.000000 2.898041 4.298309 3.541541 1.559593 3.700502 2.871701 3.022695 2.162184 3.503319 3.064354 3.408251 2.709250 4.374635 4.731064 0.962107 0.000000 3.826588 3.102957 4.738155 3.517654 3.948998 0.977409 2.917299 2.964696 2.781301 3.057437 3.192197 0.970105 4.232175 5.006876 3.553438 2.958120 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:.0576,-1.4914,.6935;-2.1824,-1.2911,-1.1697;.1148,-2.3251,1.1662;.3044,-.2549,1.5573;1.0146,-1.364,-.47;-1.7452,.7842,-.5937;1.4378,1.5194,-.4678;1.2094,1.3166,.4603;-2.2065,-.9316,-.2785;-1.3153,-1.214,.137;1.5482,.6284,-.8593;-.4891,1.6593,-.737;1.6359,-1.1485,-1.2529;2.518,-1.34,-.922;.4579,.6392,2.0221;-.3786,1.1016,1.9119;-1.4575,1.7002,-.7766; 1.6638932 1.4997240 1.2896076 -19.10415 -19.09980 -19.09974 -19.09951 -19.09924 -19.06056 -1.00491 -0.99315 -0.98635 -0.98585 -0.97752 -0.91840 -0.51630 -0.51330 -0.51077 -0.50890 -0.50700 -0.42156 -0.40055 -0.39707 -0.39247 -0.38521 -0.35789 -0.31034 -0.30679 -0.30431 -0.30315 -0.30165 -0.27126 -0.27081 0.01790 0.06268 0.06521 0.07487 0.10474 0.11206 0.12152 0.12351 0.13231 0.15396 0.16090 0.16960 0.17370 0.17758 0.18441 0.18926 0.21154 0.22270 0.22841 0.23401 0.24016 0.25507 0.26688 0.26837 0.27436 0.28379 0.29023 0.31028 0.34079 0.34835 0.39191 0.41488 0.42664 0.45946 0.48139 0.52230 0.53412 0.53745 0.54846 0.55992 0.59774 0.62021 0.63141 0.63512 0.65660 0.67439 0.90780 0.94135 0.95783 0.97068 1.01060 1.01787 1.02183 1.02753 1.03993 1.04886 1.06186 1.08186 1.09954 1.10687 1.11751 1.13550 1.14375 1.16071 1.25401 1.26589 1.27770 1.28476 1.30575 1.32197 1.32967 1.36886 1.37757 1.41085 1.43723 1.44178 1.46702 1.48979 1.49857 1.52205 1.55236 1.56946 1.60718 1.62113 1.64364 1.64734 1.69045 1.72970 1.74621 1.75588 1.77506 1.81266 2.02783 2.04105 2.05121 2.07779 2.11346 2.13189 2.29619 2.33411 2.36729 2.38681 2.48001 2.58221 2.62700 2.63561 2.65402 2.67971 2.71699 2.74436 2.75471 2.77979 2.80752 2.89328 3.01971 3.04987 3.10249 3.11821 3.12991 3.13747 3.14796 3.16357 3.16862 3.17484 3.18658 3.21835 3.29259 3.31011 3.31478 3.33192 3.37673 3.38026 3.40155 3.66599 3.72618 3.74723 3.77630 3.82684 3.90224 3.93350 3.94926 3.95855 3.96386 3.98541 4.97239 5.02328 5.03727 5.05781 5.07870 5.09702 5.11279 5.33217 5.37902 5.39907 5.42107 5.48334 5.57853 5.72936 5.74385 5.75760 5.78290 5.80820 49.90152 49.90932 49.92137 49.93760 49.94736 50.02655 1-A. 1.7505 -5.0335 0.7360 5.3798 -56.4091 -54.6481 -55.0572 -2.0385 0.2239 2.4629 -1.0376 0.7234 0.3142 -2.0385 0.2239 2.4629 41.4609 -36.3395 -12.6313 5.7415 -22.7577 -0.5309 -18.4474 -8.3574 18.9399 -15.0664 -593.6198 -502.0953 -422.2853 -45.4964 2.1033 7.0105 7.4368 -7.7134 -15.3296 -214.3616 -155.3085 -141.8510 26.1832 3.5183 12.7947 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:.7317,.3316,-1.4403;2.7724,.1534,.7749;1.1656,.5366,-2.2754;-.6162,1.1231,-1.164;.2791,-1.1762,-1.2133;.7849,.4554,1.8851;-1.9216,-.7375,.6853;-1.9039,.0936,.1634;2.1036,.8438,.6962;1.6178,.6478,-.1758;-1.3324,-1.3298,.1715;-.6516,-.1165,1.916;-.0573,-2.0903,-.9292;-.4991,-2.4546,-1.7051;-1.515,1.5275,-.9191;-1.3098,2.2885,-.3634;.0473,.2442,2.497; 0.000000 3.017226 0.000000 0.963216 3.468902 0.000000 1.587303 4.022687 2.180398 0.000000 1.590489 3.455047 2.201761 2.467886 0.000000 3.328192 2.296513 4.178756 3.421387 3.538072 0.000000 3.563866 4.778642 4.463239 2.930147 2.939425 3.191793 0.000000 3.094299 4.716499 3.945388 2.116583 2.876265 3.213244 0.981550 0.000000 2.590282 0.964398 3.131318 3.306918 3.324964 1.817507 4.324681 4.111798 0.000000 1.576165 1.575260 2.150671 2.488561 2.489082 2.231179 3.897168 3.581127 1.017285 0.000000 3.101397 4.406095 3.963755 2.883255 2.130311 3.256749 0.980810 1.533852 4.099534 3.568677 0.000000 3.657719 3.619239 4.614848 3.320204 3.432381 1.546485 1.874257 2.164212 3.162472 3.179604 2.231289 0.000000 2.597881 3.993140 3.195052 3.270027 1.014604 3.887154 2.812906 3.061530 3.990000 3.297074 1.848205 3.513382 0.000000 3.057357 4.863599 3.470410 3.620231 1.575350 4.796456 3.268945 3.457996 4.839370 4.055225 2.341181 4.312965 0.964319 0.000000 2.597996 4.810401 3.163462 1.015613 3.258095 3.781913 2.805276 1.838207 4.021381 3.337796 3.063801 3.389053 3.900425 4.184099 0.000000 3.026020 4.745377 3.585064 1.574853 3.905192 3.578247 3.260436 2.334066 3.855049 3.361189 3.657657 3.378230 4.589357 4.995368 0.964371 0.000000 3.997311 3.224882 4.910429 3.822999 3.979633 0.981302 2.850020 3.045618 2.798294 3.126183 3.128780 0.977913 4.147250 5.023905 3.969566 3.768618 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:.2176,-1.67,.355;-2.5098,-1.27,-.8716;.3438,-2.5959,.5885;.7204,-.623,1.4369;.942,-1.153,-.9632;-1.8845,.8437,-.2272;1.1904,1.6974,-.2896;1.1963,1.2562,.5872;-2.2362,-.9265,-.013;-1.2919,-1.2779,.1274;1.2978,.9467,-.9116;-.68,1.8071,-.3401;1.3362,-.6875,-1.774;2.2514,-.9873,-1.8234;1.0632,.1261,2.0309;.3069,.3944,2.5656;-1.6577,1.7929,-.3304; 1.5797544 1.4324741 1.2665198 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= 3.35D-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 6.88688887e-01 -1.98033542e+00 2.89553147e-01 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 0.001281203 0.001174799 -0.003083450 0.002601599 -0.002136475 0.000939056 0.001483562 0.000663186 -0.002987762 0.000144015 -0.000377505 0.000139338 -0.000517355 0.000437995 -0.000198930 0.003208885 0.000829743 -0.002272698 -0.001054954 -0.000498440 0.003056996 -0.000666810 0.002540538 -0.001459918 0.000813319 0.002984996 0.002510560 -0.000112387 -0.000599201 -0.000055596 0.001277893 -0.001848367 -0.000834152 -0.003513502 -0.002439489 -0.001941063 0.000547998 -0.003040031 0.002470199 -0.001428918 -0.002087721 -0.002491967 -0.003378580 0.000439374 -0.001018561 0.000011131 0.002579148 0.002332842 -0.000697098 0.001377450 0.004895107 0.004895107 0.001961782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402267655094 -458.402267945650 -0.000000290557 -458.402267946596 -0.000000000945 -458.402267948807 -0.000000002211 -458.402267948952 -0.000000000146 -458.402267948953 -0.000000000001 -458.402267949 6 4.568476628446e+02 -1.671289864649e+03 4.681991888721e+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) PT6986.700S Tue Jul 18 13:22:36 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 -1.144163 0.296975 0.302750 0.461839 0.470754 0.408529 -0.762624 0.354231 -0.804437 0.469517 0.394372 0.365684 -0.820753 0.304822 -0.788572 0.299298 -0.808222 -1.00000 -19.10577 -19.10454 -19.10431 -19.10338 -19.09791 -19.05651 -1.00390 -0.99228 -0.98855 -0.98620 -0.97683 -0.91026 -0.51822 -0.51595 -0.51162 -0.50920 -0.50592 -0.41568 -0.40443 -0.39304 -0.39004 -0.38245 -0.36083 -0.31079 -0.30770 -0.30681 -0.30497 -0.30235 -0.26776 -0.26707 0.01743 0.06282 0.06357 0.07172 0.10239 0.11177 0.12120 0.12464 0.13138 0.15122 0.15739 0.16847 0.17054 0.17796 0.18369 0.19129 0.20627 0.21808 0.22597 0.23187 0.24722 0.25475 0.26290 0.26590 0.26985 0.27804 0.28810 0.29593 0.32096 0.33208 0.37753 0.39373 0.40562 0.46255 0.48070 0.51890 0.52601 0.52845 0.54561 0.56594 0.59650 0.61938 0.62073 0.63161 0.65492 0.66109 0.91639 0.94754 0.96218 0.97731 1.01158 1.02215 1.02708 1.03495 1.04270 1.05235 1.06737 1.08320 1.09289 1.09858 1.10502 1.13986 1.14565 1.15423 1.25393 1.26168 1.27320 1.27750 1.29603 1.30565 1.32939 1.36405 1.38089 1.38683 1.40399 1.43780 1.47055 1.48750 1.49605 1.51171 1.53742 1.55716 1.59940 1.61036 1.62562 1.65457 1.68911 1.72282 1.73093 1.76645 1.77251 1.79941 2.02263 2.03141 2.03983 2.07833 2.11393 2.13108 2.29144 2.30073 2.33506 2.38585 2.47399 2.57215 2.58771 2.61273 2.63760 2.68872 2.71593 2.73022 2.74876 2.77504 2.79214 2.85756 3.02551 3.04077 3.09551 3.09881 3.11237 3.12458 3.13470 3.14569 3.15870 3.16295 3.16793 3.19027 3.26796 3.27909 3.30948 3.32439 3.32993 3.35069 3.39039 3.67358 3.72323 3.73227 3.74840 3.78848 3.89537 3.91880 3.92712 3.93948 3.94856 3.96063 4.96117 5.01348 5.02190 5.04893 5.05778 5.10621 5.10963 5.32452 5.38246 5.39387 5.39487 5.46886 5.59087 5.68086 5.69183 5.72602 5.73208 5.78426 49.89300 49.89690 49.90670 49.93039 49.94686 50.01656 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 -1.139498 0.302162 0.298801 0.436683 0.442843 0.398854 -0.769356 0.380933 -0.788912 0.446524 0.381875 0.382992 -0.798852 0.311448 -0.780193 0.304271 -0.810576 -1.00000 7.62020313e-01 -2.18749970e+00 3.92809023e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9369 -5.5601 0.0998 5.8886 -55.9009 -56.0332 -48.9558 1.2679 -2.5862 5.1476 -2.2710 -2.4032 4.6742 1.2679 -2.5862 5.1476 30.9769 -48.9438 12.4629 12.3271 -29.2957 -27.3987 -14.7669 1.9690 6.3448 -5.6636 -586.4545 -516.3867 -394.5219 -2.7182 -13.1664 11.5502 9.8928 -28.6302 9.5040 -220.6549 -158.0573 -142.2085 36.9419 3.6146 5.9199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022679 6.515E-9 7.574E-5 0.2281663,3.8632932,-4.0914595,-2.3718511,-0.7797994,2.4899713 C01[X(H11O6)] 0.8486956 -0.1601519 -2.1497535 -0.000066731 0.000173610 0.000106052 -0.000000333 -0.000013362 -0.000011629 0.000012495 -0.000074089 -0.000031517 0.000003400 0.000045687 -0.000035065 0.000002901 0.000056515 -0.000031551 -0.000051416 -0.000055634 -0.000024465 0.000011692 0.000212061 0.000115902 -0.000085603 -0.000043900 -0.000029795 0.000166314 0.000077818 -0.000012111 -0.000135503 -0.000161498 -0.000082506 0.000103180 -0.000101229 -0.000072111 -0.000053672 -0.000061404 -0.000038210 0.000004449 -0.000018505 0.000063595 -0.000047882 -0.000001660 0.000035619 0.000076911 -0.000119286 -0.000015092 -0.000000358 0.000033285 0.000021183 0.000060156 0.000051591 0.000041701 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:.7317,.3316,-1.4403;2.7724,.1534,.7749;1.1656,.5366,-2.2754;-.6162,1.1231,-1.164;.2791,-1.1762,-1.2133;.7849,.4554,1.8851;-1.9216,-.7375,.6853;-1.9039,.0936,.1634;2.1036,.8438,.6962;1.6178,.6478,-.1758;-1.3324,-1.3298,.1715;-.6516,-.1165,1.916;-.0573,-2.0903,-.9292;-.4991,-2.4546,-1.7051;-1.515,1.5275,-.9191;-1.3098,2.2885,-.3634;.0473,.2442,2.497; Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization acidity/ CONF25 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:.7317,.3316,-1.4403;2.7724,.1534,.7749;1.1656,.5366,-2.2754;-.6162,1.1231,-1.164;.2791,-1.1762,-1.2133;.7849,.4554,1.8851;-1.9216,-.7375,.6853;-1.9039,.0936,.1634;2.1036,.8438,.6962;1.6178,.6478,-.1758;-1.3324,-1.3298,.1715;-.6516,-.1165,1.916;-.0573,-2.0903,-.9292;-.4991,-2.4546,-1.7051;-1.515,1.5275,-.9191;-1.3098,2.2885,-.3634;.0473,.2442,2.497; Optimization acidity/ CONF25 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/CONF25/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 7 8 9 11 12 13 15 3 4 5 10 9 15 13 9 17 8 11 12 15 10 13 17 14 16 0.9632 1.5873 1.5905 1.5762 0.9644 1.0156 1.0146 1.8175 0.9813 0.9815 0.9808 1.8743 1.8382 1.0173 1.8482 0.9779 0.9643 0.9644 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 3 3 3 4 4 5 8 8 11 2 2 6 5 5 11 4 4 8 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 4 5 10 5 10 10 11 12 12 6 10 10 11 14 14 8 16 16 12 115.3006 116.9852 113.5526 101.9013 103.7476 103.631 102.8213 93.2335 97.8763 107.2674 105.2624 99.9659 91.4201 105.4837 108.5732 91.0657 105.3543 108.7365 104.2474 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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 9 7 1 7 7 1 1 9 7 1 7 7 4 5 6 8 10 11 12 4 5 6 8 10 11 12 15 13 17 15 9 13 17 15 13 17 15 9 13 17 6 7 4 2 12 4 1 6 7 4 2 12 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.1676 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 172.2921 177.7312 169.4513 174.3089 167.4208 175.4831 186.3382 184.2499 179.5753 173.86 181.1359 177.3394 178.6988 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 3 3 4 4 5 5 3 3 4 4 10 10 3 3 5 5 10 10 8 8 12 12 11 11 12 12 8 11 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 2 6 2 6 2 6 11 14 11 14 11 14 8 16 8 16 8 16 5 14 5 14 4 16 4 16 6 6 12 12 -75.4301 174.2465 158.5993 48.2759 53.2873 -57.0361 -153.1494 -44.5939 -25.8612 82.6944 80.5203 -170.9242 154.721 -96.6887 27.4399 136.0303 -79.1058 29.4846 23.3723 -82.0025 -70.3405 -175.7154 -25.9981 -131.1804 71.9769 -33.2054 -56.9778 46.2096 -103.2331 6.118 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. 0.00003 0.00036 0.00108 0.00144 0.00202 0.00244 0.00348 0.00478 0.00548 0.00652 0.00717 0.00732 0.00854 0.00944 0.01008 0.01157 0.01398 0.01464 0.01527 0.01608 0.01708 0.01752 0.01825 0.01920 0.02383 0.02531 0.02649 0.02861 0.03029 0.05670 0.05954 0.07002 0.07531 0.08974 0.35281 0.35694 0.36244 0.43567 0.44111 0.45414 0.46820 0.52768 0.52799 0.52815 0.52840 Angle between NR and scaled steps= 11.55 degrees. Angle between quadratic step and forces= 68.94 degrees. 1 2 3 4 0.06261206 0.00214658 0.00000133 0.00000000 0.00164717 0.00066491 0.00066491 0.00066491 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 1.82021 2.99957 3.00559 2.97852 1.82245 1.91923 1.91732 3.43459 1.85439 1.85486 1.85346 3.54183 3.47371 1.92239 3.49260 1.84799 1.82230 1.82240 2.01238 2.04178 1.98187 1.77851 1.81074 1.80870 1.79457 1.62723 1.70826 1.87217 1.83717 1.74473 1.59558 1.84104 1.89496 1.58940 1.83878 1.89781 1.81946 3.07471 3.00706 3.10199 2.95748 3.04226 2.92204 3.06276 3.25222 3.21577 3.13418 3.03443 3.16142 3.09516 3.11888 -1.31650 3.04118 2.76808 0.84257 0.93004 -0.99547 -2.67296 -0.77831 -0.45136 1.44329 1.40534 -2.98319 2.70039 -1.68754 0.47892 2.37418 -1.38066 0.51460 0.40792 -1.43121 -1.22767 -3.06681 -0.45375 -2.28953 1.25623 -0.57954 -0.99445 0.80651 -1.80176 0.10678 0.00002 -0.00006 -0.00003 -0.00009 -0.00000 -0.00007 0.00004 0.00005 0.00000 -0.00003 0.00011 -0.00006 -0.00000 0.00007 -0.00006 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00006 -0.00003 0.00000 0.00001 -0.00008 -0.00000 -0.00000 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00007 -0.00003 -0.00002 0.00003 0.00003 0.00005 0.00004 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00002 -0.00005 -0.00004 0.00000 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00451 0.00217 -0.00957 0.00011 0.00045 0.00036 0.00711 -0.00030 -0.00017 0.00056 -0.01116 0.00126 0.00189 -0.00428 0.00073 0.00002 0.00009 0.00225 -0.01764 0.00025 -0.02183 0.10011 -0.05734 -0.00203 0.03206 -0.01695 -0.01094 -0.00146 -0.01454 0.00081 0.00032 -0.00743 0.00234 -0.00011 0.00487 0.00067 -0.00735 0.00439 0.00083 -0.00510 0.00229 -0.00706 0.00481 -0.00654 0.00161 0.00464 -0.00596 -0.00502 -0.00369 0.01450 -0.01466 0.00352 -0.09295 -0.07477 -0.08317 -0.06499 -0.01023 -0.01691 -0.03581 -0.04249 0.05095 0.04427 0.00135 0.00749 0.03797 0.04411 0.08147 0.08761 0.02512 0.02580 -0.00506 -0.00438 -0.03163 -0.03180 -0.04534 -0.04551 -0.04554 -0.04377 0.07718 0.06710 0.00009 -0.00464 0.00192 -0.00963 0.00010 0.00033 0.00012 0.00711 -0.00030 0.00005 0.00070 -0.01108 0.00146 0.00182 -0.00419 0.00081 0.00002 0.00009 0.00045 -0.01836 -0.00268 -0.02023 0.09908 -0.05697 -0.00165 0.03165 -0.01680 -0.01078 -0.00153 -0.01544 0.00010 0.00043 -0.00716 0.00166 0.00005 0.00502 0.00027 -0.00781 0.00355 0.00007 -0.00574 0.00180 -0.00695 0.00438 -0.00590 0.00171 0.00485 -0.00558 -0.00509 -0.00392 0.01407 -0.01443 0.00374 -0.09471 -0.07653 -0.08181 -0.06364 -0.00982 -0.01662 -0.03568 -0.04248 0.05052 0.04372 0.00102 0.00691 0.03781 0.04370 0.08258 0.08847 0.02493 0.02569 -0.00494 -0.00417 -0.03154 -0.03167 -0.04538 -0.04551 -0.04516 -0.04360 0.07705 0.06684 1.82031 2.99493 3.00751 2.96889 1.82255 1.91956 1.91744 3.44170 1.85410 1.85491 1.85417 3.53076 3.47517 1.92421 3.48841 1.84880 1.82232 1.82249 2.01283 2.02342 1.97918 1.75829 1.90982 1.75174 1.79292 1.65888 1.69146 1.86139 1.83564 1.72929 1.59568 1.84147 1.88780 1.59105 1.83883 1.90283 1.81973 3.06689 3.01061 3.10207 2.95174 3.04407 2.91509 3.06714 3.24632 3.21748 3.13903 3.02885 3.15633 3.09124 3.13295 -1.33094 3.04492 2.67337 0.76604 0.84823 -1.05910 -2.68278 -0.79493 -0.48704 1.40081 1.45586 -2.93947 2.70141 -1.68063 0.51673 2.41788 -1.29807 0.60307 0.43285 -1.40552 -1.23261 -3.07099 -0.48529 -2.32120 1.21086 -0.62505 -1.03961 0.76291 -1.72471 0.17362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000037 0.268744 0.062149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.891022e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 287.8483361319 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) -0.0142347671 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.017226 0.000000 0.963216 3.468902 0.000000 1.587303 4.022687 2.180398 0.000000 1.590489 3.455047 2.201761 2.467886 0.000000 3.328192 2.296513 4.178756 3.421387 3.538072 0.000000 3.563866 4.778642 4.463239 2.930147 2.939425 3.191793 0.000000 3.094299 4.716499 3.945388 2.116583 2.876265 3.213244 0.981550 0.000000 2.590282 0.964398 3.131318 3.306918 3.324964 1.817507 4.324681 4.111798 0.000000 1.576165 1.575260 2.150671 2.488561 2.489082 2.231179 3.897168 3.581127 1.017285 0.000000 3.101397 4.406095 3.963755 2.883255 2.130311 3.256749 0.980810 1.533852 4.099534 3.568677 0.000000 3.657719 3.619239 4.614848 3.320204 3.432381 1.546485 1.874257 2.164212 3.162472 3.179604 2.231289 0.000000 2.597881 3.993140 3.195052 3.270027 1.014604 3.887154 2.812906 3.061530 3.990000 3.297074 1.848205 3.513382 0.000000 3.057357 4.863599 3.470410 3.620231 1.575350 4.796456 3.268945 3.457996 4.839370 4.055225 2.341181 4.312965 0.964319 0.000000 2.597996 4.810401 3.163462 1.015613 3.258095 3.781913 2.805276 1.838207 4.021381 3.337796 3.063801 3.389053 3.900425 4.184099 0.000000 3.026020 4.745377 3.585064 1.574853 3.905192 3.578247 3.260436 2.334066 3.855049 3.361189 3.657657 3.378230 4.589357 4.995368 0.964371 0.000000 3.997311 3.224882 4.910429 3.822999 3.979633 0.981302 2.850020 3.045618 2.798294 3.126183 3.128780 0.977913 4.147250 5.023905 3.969566 3.768618 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:.2176,-1.67,.355;-2.5098,-1.27,-.8716;.3438,-2.5959,.5885;.7204,-.623,1.4369;.942,-1.153,-.9632;-1.8845,.8437,-.2272;1.1904,1.6974,-.2896;1.1963,1.2562,.5872;-2.2362,-.9265,-.013;-1.2919,-1.2779,.1274;1.2978,.9467,-.9116;-.68,1.8071,-.3401;1.3362,-.6875,-1.774;2.2514,-.9873,-1.8234;1.0632,.1261,2.0309;.3069,.3944,2.5656;-1.6577,1.7929,-.3304; 1.5797544 1.4324741 1.2665198 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= 3.35D-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 -458.402267948953 -458.402267949 1 4.568476632180e+02 -1.671289860006e+03 4.681991838552e+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. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. 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= 2.91D+01 1.47D+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= 9.88D-01 1.58D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.28D-02 1.56D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.95D-05 8.71D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 8.35D-08 3.68D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 7.74D-11 9.41D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 5.32D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 292 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.482 1.211 71.166 -0.897 0.914 71.444 65.289 0.641 65.143 -0.992 0.929 64.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1283.800S Tue Jul 18 13:25:18 2023 -19.10577 -19.10454 -19.10431 -19.10338 -19.09791 -19.05651 -1.00390 -0.99228 -0.98855 -0.98620 -0.97683 -0.91026 -0.51822 -0.51595 -0.51162 -0.50920 -0.50592 -0.41568 -0.40443 -0.39304 -0.39004 -0.38245 -0.36083 -0.31079 -0.30770 -0.30681 -0.30497 -0.30235 -0.26776 -0.26707 0.01743 0.06282 0.06357 0.07172 0.10239 0.11177 0.12120 0.12464 0.13138 0.15122 0.15739 0.16847 0.17054 0.17796 0.18369 0.19129 0.20627 0.21808 0.22597 0.23187 0.24722 0.25475 0.26290 0.26590 0.26985 0.27804 0.28810 0.29593 0.32096 0.33208 0.37753 0.39373 0.40562 0.46255 0.48070 0.51890 0.52601 0.52845 0.54561 0.56594 0.59650 0.61938 0.62073 0.63161 0.65492 0.66109 0.91639 0.94754 0.96218 0.97731 1.01158 1.02215 1.02708 1.03495 1.04270 1.05235 1.06737 1.08320 1.09289 1.09858 1.10502 1.13986 1.14565 1.15423 1.25393 1.26168 1.27320 1.27750 1.29603 1.30565 1.32939 1.36405 1.38089 1.38683 1.40399 1.43780 1.47055 1.48750 1.49605 1.51171 1.53742 1.55716 1.59940 1.61036 1.62562 1.65457 1.68911 1.72282 1.73093 1.76645 1.77251 1.79941 2.02263 2.03141 2.03983 2.07833 2.11393 2.13108 2.29144 2.30073 2.33506 2.38585 2.47399 2.57215 2.58771 2.61273 2.63760 2.68872 2.71593 2.73022 2.74876 2.77504 2.79214 2.85756 3.02551 3.04077 3.09551 3.09881 3.11237 3.12458 3.13470 3.14569 3.15870 3.16295 3.16793 3.19027 3.26796 3.27909 3.30948 3.32439 3.32993 3.35069 3.39039 3.67358 3.72323 3.73227 3.74840 3.78848 3.89537 3.91880 3.92712 3.93948 3.94856 3.96063 4.96117 5.01348 5.02190 5.04893 5.05778 5.10621 5.10963 5.32452 5.38246 5.39387 5.39487 5.46886 5.59087 5.68086 5.69183 5.72602 5.73208 5.78426 49.89300 49.89690 49.90670 49.93039 49.94686 50.01656 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 -1.139498 0.302162 0.298801 0.436683 0.442843 0.398854 -0.769356 0.380933 -0.788912 0.446524 0.381875 0.382992 -0.798852 0.311448 -0.780193 0.304271 -0.810576 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.840698 -0.006548 -0.040225 -0.044560 -0.039238 -0.028731 -1.00000 7.62020253e-01 -2.18749971e+00 3.92809682e-02 7.14818198e+01 1.21088509e+00 7.11660679e+01 -8.97067376e-01 9.14071335e-01 7.14435911e+01 -25.5256 -8.8231 -1.2333 -0.0005 0.0005 0.0009 17.2627 31.4645 39.7125 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 8.0467 28.6425 39.2770 63.1539 95.7525 178.7654 186.6150 204.4383 222.1234 238.2926 249.8858 260.1699 262.1140 272.9530 282.1714 353.2530 399.9186 506.7893 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-0.000135501 -0.000161496 -0.000082504 0.000103195 -0.000101242 -0.000072123 -0.000053651 -0.000061392 -0.000038195 0.000004449 -0.000018503 0.000063598 -0.000047884 -0.000001661 0.000035618 0.000076920 -0.000119287 -0.000015088 -0.000000360 0.000033279 0.000021178 0.000060155 0.000051585 0.000041677 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:.7317,.3316,-1.4403;2.7724,.1534,.7749;1.1656,.5366,-2.2754;-.6162,1.1231,-1.164;.2791,-1.1762,-1.2133;.7849,.4554,1.8851;-1.9216,-.7375,.6853;-1.9039,.0936,.1634;2.1036,.8438,.6962;1.6178,.6478,-.1758;-1.3324,-1.3298,.1715;-.6516,-.1165,1.916;-.0573,-2.0903,-.9292;-.4991,-2.4546,-1.7051;-1.515,1.5275,-.9191;-1.3098,2.2885,-.3634;.0473,.2442,2.497; 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:.7317,.3316,-1.4403;2.7724,.1534,.7749;1.1656,.5366,-2.2754;-.6162,1.1231,-1.164;.2791,-1.1762,-1.2133;.7849,.4554,1.8851;-1.9216,-.7375,.6853;-1.9039,.0936,.1634;2.1036,.8438,.6962;1.6178,.6478,-.1758;-1.3324,-1.3298,.1715;-.6516,-.1165,1.916;-.0573,-2.0903,-.9292;-.4991,-2.4546,-1.7051;-1.515,1.5275,-.9191;-1.3098,2.2885,-.3634;.0473,.2442,2.497; 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/ CONF25 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 30 287.8483361319 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) -0.0142347671 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.017226 0.000000 0.963216 3.468902 0.000000 1.587303 4.022687 2.180398 0.000000 1.590489 3.455047 2.201761 2.467886 0.000000 3.328192 2.296513 4.178756 3.421387 3.538072 0.000000 3.563866 4.778642 4.463239 2.930147 2.939425 3.191793 0.000000 3.094299 4.716499 3.945388 2.116583 2.876265 3.213244 0.981550 0.000000 2.590282 0.964398 3.131318 3.306918 3.324964 1.817507 4.324681 4.111798 0.000000 1.576165 1.575260 2.150671 2.488561 2.489082 2.231179 3.897168 3.581127 1.017285 0.000000 3.101397 4.406095 3.963755 2.883255 2.130311 3.256749 0.980810 1.533852 4.099534 3.568677 0.000000 3.657719 3.619239 4.614848 3.320204 3.432381 1.546485 1.874257 2.164212 3.162472 3.179604 2.231289 0.000000 2.597881 3.993140 3.195052 3.270027 1.014604 3.887154 2.812906 3.061530 3.990000 3.297074 1.848205 3.513382 0.000000 3.057357 4.863599 3.470410 3.620231 1.575350 4.796456 3.268945 3.457996 4.839370 4.055225 2.341181 4.312965 0.964319 0.000000 2.597996 4.810401 3.163462 1.015613 3.258095 3.781913 2.805276 1.838207 4.021381 3.337796 3.063801 3.389053 3.900425 4.184099 0.000000 3.026020 4.745377 3.585064 1.574853 3.905192 3.578247 3.260436 2.334066 3.855049 3.361189 3.657657 3.378230 4.589357 4.995368 0.964371 0.000000 3.997311 3.224882 4.910429 3.822999 3.979633 0.981302 2.850020 3.045618 2.798294 3.126183 3.128780 0.977913 4.147250 5.023905 3.969566 3.768618 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:.2176,-1.67,.355;-2.5098,-1.27,-.8716;.3438,-2.5959,.5885;.7204,-.623,1.4369;.942,-1.153,-.9632;-1.8845,.8437,-.2272;1.1904,1.6974,-.2896;1.1963,1.2562,.5872;-2.2362,-.9265,-.013;-1.2919,-1.2779,.1274;1.2978,.9467,-.9116;-.68,1.8071,-.3401;1.3362,-.6875,-1.774;2.2514,-.9873,-1.8234;1.0632,.1261,2.0309;.3069,.3944,2.5656;-1.6577,1.7929,-.3304; 1.5797544 1.4324741 1.2665198 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= 3.35D-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 -458.402267948959 -458.402267949 1 4.568476626387e+02 -1.671289859970e+03 4.681991843991e+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. PT42.800S Tue Jul 18 13:25:24 2023 -19.10577 -19.10454 -19.10431 -19.10338 -19.09791 -19.05651 -1.00390 -0.99228 -0.98855 -0.98620 -0.97683 -0.91026 -0.51822 -0.51595 -0.51162 -0.50920 -0.50592 -0.41568 -0.40443 -0.39304 -0.39004 -0.38245 -0.36083 -0.31079 -0.30770 -0.30681 -0.30497 -0.30235 -0.26776 -0.26707 0.01743 0.06282 0.06357 0.07172 0.10239 0.11177 0.12120 0.12464 0.13138 0.15122 0.15739 0.16847 0.17054 0.17796 0.18369 0.19129 0.20627 0.21808 0.22597 0.23187 0.24722 0.25475 0.26290 0.26590 0.26985 0.27804 0.28810 0.29593 0.32096 0.33208 0.37753 0.39373 0.40562 0.46255 0.48070 0.51890 0.52601 0.52845 0.54561 0.56594 0.59650 0.61938 0.62073 0.63161 0.65492 0.66109 0.91639 0.94754 0.96218 0.97731 1.01158 1.02215 1.02708 1.03495 1.04270 1.05235 1.06737 1.08320 1.09289 1.09858 1.10502 1.13986 1.14565 1.15423 1.25393 1.26168 1.27320 1.27750 1.29603 1.30565 1.32939 1.36405 1.38089 1.38683 1.40399 1.43780 1.47055 1.48750 1.49605 1.51171 1.53742 1.55716 1.59940 1.61036 1.62562 1.65457 1.68911 1.72282 1.73093 1.76645 1.77251 1.79941 2.02263 2.03141 2.03983 2.07833 2.11393 2.13108 2.29144 2.30073 2.33506 2.38585 2.47399 2.57215 2.58771 2.61273 2.63760 2.68872 2.71593 2.73022 2.74876 2.77504 2.79214 2.85756 3.02551 3.04077 3.09551 3.09881 3.11237 3.12458 3.13470 3.14569 3.15870 3.16295 3.16793 3.19027 3.26796 3.27909 3.30948 3.32439 3.32993 3.35069 3.39039 3.67358 3.72323 3.73227 3.74840 3.78848 3.89537 3.91880 3.92712 3.93948 3.94856 3.96063 4.96117 5.01348 5.02190 5.04893 5.05778 5.10621 5.10963 5.32452 5.38246 5.39387 5.39487 5.46886 5.59087 5.68086 5.69183 5.72602 5.73208 5.78426 49.89300 49.89690 49.90670 49.93039 49.94686 50.01656 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 -1.139498 0.302162 0.298801 0.436683 0.442843 0.398854 -0.769356 0.380933 -0.788912 0.446524 0.381875 0.382992 -0.798852 0.311448 -0.780193 0.304271 -0.810577 -1.00000 1.9369 -5.5601 0.0998 5.8886 -55.9009 -56.0332 -48.9558 1.2679 -2.5862 5.1476 -2.2710 -2.4032 4.6742 1.2679 -2.5862 5.1476 30.9769 -48.9438 12.4629 12.3271 -29.2957 -27.3987 -14.7669 1.9690 6.3448 -5.6636 -586.4545 -516.3867 -394.5218 -2.7182 -13.1664 11.5502 9.8928 -28.6302 9.5040 -220.6549 -158.0573 -142.2085 36.9419 3.6146 5.9199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF25 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022679 RMSD=1.368e-09 Dipole=0.8486956,-0.1601519,-2.1497535 Quadrupole=0.2281665,3.8632936,-4.0914602,-2.3718508,-0.7797999,2.4899712 PG=C01 [X(H11O6)] 0 0.7316534769 0.3315786625 -1.4403283452 0 2.772400494 0.15339716 0.7749041059 0 1.165610926 0.5366192139 -2.2754480291 0 -0.6161831247 1.1230907957 -1.163964026 0 0.2790677489 -1.1761601201 -1.213290795 0 0.7848951625 0.4553583391 1.8851349634 0 -1.9216110594 -0.7374747102 0.6853369417 0 -1.9039043256 0.0936033653 0.1633834175 0 2.1036145224 0.8437607973 0.6962464372 0 1.6177789525 0.647839832 -0.1757904541 0 -1.3324410479 -1.3297963055 0.1715058197 0 -0.6516392748 -0.1165104904 1.9159529823 0 -0.057296775 -2.0902586008 -0.9292055777 0 -0.4991144192 -2.4545554045 -1.7050894916 0 -1.5150468296 1.5275000263 -0.9190840849 0 -1.3098037633 2.2884692578 -0.3633743133 0 0.0473326892 0.2442306809 2.4970016276 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:.7317,.3316,-1.4403;2.7724,.1534,.7749;1.1656,.5366,-2.2754;-.6162,1.1231,-1.164;.2791,-1.1762,-1.2133;.7849,.4554,1.8851;-1.9216,-.7375,.6853;-1.9039,.0936,.1634;2.1036,.8438,.6962;1.6178,.6478,-.1758;-1.3324,-1.3298,.1715;-.6516,-.1165,1.916;-.0573,-2.0903,-.9292;-.4991,-2.4546,-1.7051;-1.515,1.5275,-.9191;-1.3098,2.2885,-.3634;.0473,.2442,2.497; 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/ CONF25 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 30 287.8483361319 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) -0.0142347671 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.017226 0.000000 0.963216 3.468902 0.000000 1.587303 4.022687 2.180398 0.000000 1.590489 3.455047 2.201761 2.467886 0.000000 3.328192 2.296513 4.178756 3.421387 3.538072 0.000000 3.563866 4.778642 4.463239 2.930147 2.939425 3.191793 0.000000 3.094299 4.716499 3.945388 2.116583 2.876265 3.213244 0.981550 0.000000 2.590282 0.964398 3.131318 3.306918 3.324964 1.817507 4.324681 4.111798 0.000000 1.576165 1.575260 2.150671 2.488561 2.489082 2.231179 3.897168 3.581127 1.017285 0.000000 3.101397 4.406095 3.963755 2.883255 2.130311 3.256749 0.980810 1.533852 4.099534 3.568677 0.000000 3.657719 3.619239 4.614848 3.320204 3.432381 1.546485 1.874257 2.164212 3.162472 3.179604 2.231289 0.000000 2.597881 3.993140 3.195052 3.270027 1.014604 3.887154 2.812906 3.061530 3.990000 3.297074 1.848205 3.513382 0.000000 3.057357 4.863599 3.470410 3.620231 1.575350 4.796456 3.268945 3.457996 4.839370 4.055225 2.341181 4.312965 0.964319 0.000000 2.597996 4.810401 3.163462 1.015613 3.258095 3.781913 2.805276 1.838207 4.021381 3.337796 3.063801 3.389053 3.900425 4.184099 0.000000 3.026020 4.745377 3.585064 1.574853 3.905192 3.578247 3.260436 2.334066 3.855049 3.361189 3.657657 3.378230 4.589357 4.995368 0.964371 0.000000 3.997311 3.224882 4.910429 3.822999 3.979633 0.981302 2.850020 3.045618 2.798294 3.126183 3.128780 0.977913 4.147250 5.023905 3.969566 3.768618 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:.2176,-1.67,.355;-2.5098,-1.27,-.8716;.3438,-2.5959,.5885;.7204,-.623,1.4369;.942,-1.153,-.9632;-1.8845,.8437,-.2272;1.1904,1.6974,-.2896;1.1963,1.2562,.5872;-2.2362,-.9265,-.013;-1.2919,-1.2779,.1274;1.2978,.9467,-.9116;-.68,1.8071,-.3401;1.3362,-.6875,-1.774;2.2514,-.9873,-1.8234;1.0632,.1261,2.0309;.3069,.3944,2.5656;-1.6577,1.7929,-.3304; 1.5797544 1.4324741 1.2665198 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= 3.35D-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 -458.402267948958 -458.402267949 1 4.568476626387e+02 -1.671289859970e+03 4.681991843991e+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. PT287S Tue Jul 18 13:26:04 2023 -19.10577 -19.10454 -19.10431 -19.10338 -19.09791 -19.05651 -1.00390 -0.99228 -0.98855 -0.98620 -0.97683 -0.91026 -0.51822 -0.51595 -0.51162 -0.50920 -0.50592 -0.41568 -0.40443 -0.39304 -0.39004 -0.38245 -0.36083 -0.31079 -0.30770 -0.30681 -0.30497 -0.30235 -0.26776 -0.26707 0.01743 0.06282 0.06357 0.07172 0.10239 0.11177 0.12120 0.12464 0.13138 0.15122 0.15739 0.16847 0.17054 0.17796 0.18369 0.19129 0.20627 0.21808 0.22597 0.23187 0.24722 0.25475 0.26290 0.26590 0.26985 0.27804 0.28810 0.29593 0.32096 0.33208 0.37753 0.39373 0.40562 0.46255 0.48070 0.51890 0.52601 0.52845 0.54561 0.56594 0.59650 0.61938 0.62073 0.63161 0.65492 0.66109 0.91639 0.94754 0.96218 0.97731 1.01158 1.02215 1.02708 1.03495 1.04270 1.05235 1.06737 1.08320 1.09289 1.09858 1.10502 1.13986 1.14565 1.15423 1.25393 1.26168 1.27320 1.27750 1.29603 1.30565 1.32939 1.36405 1.38089 1.38683 1.40399 1.43780 1.47055 1.48750 1.49605 1.51171 1.53742 1.55716 1.59940 1.61036 1.62562 1.65457 1.68911 1.72282 1.73093 1.76645 1.77251 1.79941 2.02263 2.03141 2.03983 2.07833 2.11393 2.13108 2.29144 2.30073 2.33506 2.38585 2.47399 2.57215 2.58771 2.61273 2.63760 2.68872 2.71593 2.73022 2.74876 2.77504 2.79214 2.85756 3.02551 3.04077 3.09551 3.09881 3.11237 3.12458 3.13470 3.14569 3.15870 3.16295 3.16793 3.19027 3.26796 3.27909 3.30948 3.32439 3.32993 3.35069 3.39039 3.67358 3.72323 3.73227 3.74840 3.78848 3.89537 3.91880 3.92712 3.93948 3.94856 3.96063 4.96117 5.01348 5.02190 5.04893 5.05778 5.10621 5.10963 5.32452 5.38246 5.39387 5.39487 5.46886 5.59087 5.68086 5.69183 5.72602 5.73208 5.78426 49.89300 49.89690 49.90670 49.93039 49.94686 50.01656 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 -1.139498 0.302162 0.298801 0.436683 0.442843 0.398854 -0.769356 0.380933 -0.788912 0.446524 0.381875 0.382992 -0.798852 0.311448 -0.780193 0.304271 -0.810577 -1.00000 1.9369 -5.5601 0.0998 5.8886 -55.9009 -56.0332 -48.9558 1.2679 -2.5862 5.1476 -2.2710 -2.4032 4.6742 1.2679 -2.5862 5.1476 30.9769 -48.9438 12.4629 12.3271 -29.2957 -27.3987 -14.7669 1.9690 6.3448 -5.6636 -586.4545 -516.3867 -394.5218 -2.7182 -13.1664 11.5502 9.8928 -28.6302 9.5040 -220.6549 -158.0573 -142.2085 36.9419 3.6146 5.9199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF25 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022679 RMSD=1.368e-09 Dipole=0.8486956,-0.1601519,-2.1497535 Quadrupole=0.2281665,3.8632936,-4.0914602,-2.3718508,-0.7797999,2.4899712 PG=C01 [X(H11O6)] 0 0.7316534769 0.3315786625 -1.4403283452 0 2.772400494 0.15339716 0.7749041059 0 1.165610926 0.5366192139 -2.2754480291 0 -0.6161831247 1.1230907957 -1.163964026 0 0.2790677489 -1.1761601201 -1.213290795 0 0.7848951625 0.4553583391 1.8851349634 0 -1.9216110594 -0.7374747102 0.6853369417 0 -1.9039043256 0.0936033653 0.1633834175 0 2.1036145224 0.8437607973 0.6962464372 0 1.6177789525 0.647839832 -0.1757904541 0 -1.3324410479 -1.3297963055 0.1715058197 0 -0.6516392748 -0.1165104904 1.9159529823 0 -0.057296775 -2.0902586008 -0.9292055777 0 -0.4991144192 -2.4545554045 -1.7050894916 0 -1.5150468296 1.5275000263 -0.9190840849 0 -1.3098037633 2.2884692578 -0.3633743133 0 0.0473326892 0.2442306809 2.4970016276 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:.7317,.3316,-1.4403;2.7724,.1534,.7749;1.1656,.5366,-2.2754;-.6162,1.1231,-1.164;.2791,-1.1762,-1.2133;.7849,.4554,1.8851;-1.9216,-.7375,.6853;-1.9039,.0936,.1634;2.1036,.8438,.6962;1.6178,.6478,-.1758;-1.3324,-1.3298,.1715;-.6516,-.1165,1.916;-.0573,-2.0903,-.9292;-.4991,-2.4546,-1.7051;-1.515,1.5275,-.9191;-1.3098,2.2885,-.3634;.0473,.2442,2.497; 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/ CONF25 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 30 287.8483361319 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) -0.0142347671 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.017226 0.000000 0.963216 3.468902 0.000000 1.587303 4.022687 2.180398 0.000000 1.590489 3.455047 2.201761 2.467886 0.000000 3.328192 2.296513 4.178756 3.421387 3.538072 0.000000 3.563866 4.778642 4.463239 2.930147 2.939425 3.191793 0.000000 3.094299 4.716499 3.945388 2.116583 2.876265 3.213244 0.981550 0.000000 2.590282 0.964398 3.131318 3.306918 3.324964 1.817507 4.324681 4.111798 0.000000 1.576165 1.575260 2.150671 2.488561 2.489082 2.231179 3.897168 3.581127 1.017285 0.000000 3.101397 4.406095 3.963755 2.883255 2.130311 3.256749 0.980810 1.533852 4.099534 3.568677 0.000000 3.657719 3.619239 4.614848 3.320204 3.432381 1.546485 1.874257 2.164212 3.162472 3.179604 2.231289 0.000000 2.597881 3.993140 3.195052 3.270027 1.014604 3.887154 2.812906 3.061530 3.990000 3.297074 1.848205 3.513382 0.000000 3.057357 4.863599 3.470410 3.620231 1.575350 4.796456 3.268945 3.457996 4.839370 4.055225 2.341181 4.312965 0.964319 0.000000 2.597996 4.810401 3.163462 1.015613 3.258095 3.781913 2.805276 1.838207 4.021381 3.337796 3.063801 3.389053 3.900425 4.184099 0.000000 3.026020 4.745377 3.585064 1.574853 3.905192 3.578247 3.260436 2.334066 3.855049 3.361189 3.657657 3.378230 4.589357 4.995368 0.964371 0.000000 3.997311 3.224882 4.910429 3.822999 3.979633 0.981302 2.850020 3.045618 2.798294 3.126183 3.128780 0.977913 4.147250 5.023905 3.969566 3.768618 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:.2176,-1.67,.355;-2.5098,-1.27,-.8716;.3438,-2.5959,.5885;.7204,-.623,1.4369;.942,-1.153,-.9632;-1.8845,.8437,-.2272;1.1904,1.6974,-.2896;1.1963,1.2562,.5872;-2.2362,-.9265,-.013;-1.2919,-1.2779,.1274;1.2978,.9467,-.9116;-.68,1.8071,-.3401;1.3362,-.6875,-1.774;2.2514,-.9873,-1.8234;1.0632,.1261,2.0309;.3069,.3944,2.5656;-1.6577,1.7929,-.3304; 1.5797544 1.4324741 1.2665198 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= 2.22D-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 -458.406405340164 -458.417953298787 -0.011547958623 -458.418012304909 -0.000059006122 -458.418025062699 -0.000012757790 -458.418032085727 -0.000007023028 -458.418032134068 -0.000000048341 -458.418032138925 -0.000000004857 -458.418032139358 -0.000000000433 -458.418032139 8 4.568025534405e+02 -1.671436201679e+03 4.683748711159e+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. PT415.100S Tue Jul 18 13:26:57 2023 -19.10554 -19.10430 -19.10408 -19.10317 -19.09788 -19.05630 -1.00268 -0.99116 -0.98737 -0.98502 -0.97562 -0.90948 -0.51698 -0.51467 -0.51045 -0.50802 -0.50471 -0.41531 -0.40456 -0.39329 -0.39027 -0.38276 -0.36078 -0.31103 -0.30795 -0.30698 -0.30513 -0.30269 -0.26758 -0.26691 0.01624 0.06102 0.06204 0.06971 0.10085 0.10973 0.12044 0.12383 0.13014 0.15015 0.15588 0.16697 0.16879 0.17577 0.18170 0.18873 0.20405 0.21409 0.22238 0.22925 0.24350 0.25085 0.25823 0.26055 0.26536 0.27410 0.28576 0.29178 0.31724 0.32942 0.36539 0.37441 0.38459 0.45187 0.45660 0.50051 0.50476 0.50758 0.52181 0.53799 0.54496 0.55567 0.56246 0.58471 0.59146 0.60111 0.61795 0.62114 0.62991 0.65704 0.66793 0.69000 0.71503 0.72504 0.73609 0.76122 0.77730 0.79021 0.79814 0.81685 0.82547 0.86528 0.87365 0.88436 0.88863 0.89523 0.91885 0.93463 0.94264 0.95350 0.95617 0.97117 0.97718 0.98751 1.00604 1.00779 1.02497 1.03104 1.03175 1.05355 1.06259 1.07837 1.08374 1.08954 1.09765 1.10165 1.12397 1.13140 1.17277 1.17553 1.19279 1.20974 1.21692 1.22543 1.25570 1.29010 1.29077 1.30957 1.33243 1.35557 1.36290 1.37926 1.39836 1.40356 1.44626 1.47834 1.48793 1.52246 1.53185 1.55745 1.56051 1.59178 1.60280 1.61483 1.62866 1.63296 1.66274 1.67792 1.71926 1.73279 1.75576 1.86881 1.89170 1.91335 1.99900 2.03934 2.18758 2.22122 2.24046 2.25917 2.30838 2.33762 2.43885 2.70624 2.72529 2.76104 2.76359 2.77152 2.77991 2.81546 2.84630 2.88587 2.91967 2.93782 3.10373 3.11368 3.14608 3.15454 3.16604 3.20840 3.21616 3.23628 3.25651 3.29295 3.29753 3.31446 3.34115 3.37188 3.37919 3.39103 3.42635 3.44195 3.45083 3.47197 3.48608 3.49822 3.50833 3.54155 3.55644 3.57674 3.58773 3.62283 3.68853 3.69766 3.79430 3.88558 3.91469 3.95589 3.97192 4.02962 4.03157 4.06574 4.10647 4.11502 4.12455 4.14599 4.16780 4.19304 4.21718 4.24771 4.25596 4.31552 4.32514 4.34504 4.38620 4.41767 4.66206 4.66923 4.67368 4.75252 4.77291 4.78978 4.88763 4.90310 4.93924 4.94621 4.95465 5.01385 5.02452 5.02906 5.03757 5.04822 5.07331 5.13001 5.15705 5.16028 5.19651 5.22010 5.23645 5.24291 5.26207 5.27393 5.27993 5.30734 5.31831 5.32443 5.33564 5.34589 5.36068 5.37169 5.38265 5.40969 5.42696 5.45394 5.47069 5.48996 5.49955 5.54100 5.56267 5.59092 5.59308 5.61076 5.61214 5.61828 5.62841 5.65040 5.66256 5.70752 5.70946 5.72486 5.76583 5.83849 5.91207 5.91740 5.93715 5.96010 6.86397 6.87949 6.88465 6.97234 6.99501 6.99815 7.02979 7.05859 7.07841 7.10118 7.16990 14.34385 14.35903 14.36508 14.37058 14.38081 14.38876 14.39401 14.39959 14.40674 14.40944 14.42817 14.45034 14.46919 14.46936 14.47654 14.50186 14.50400 14.55302 14.55896 14.66035 14.67702 14.68651 14.68702 14.70863 14.93836 15.03931 15.04237 15.04486 15.09160 15.09371 50.03109 50.03574 50.04346 50.04811 50.07306 50.13261 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 -1.178962 0.285179 0.265100 0.556343 0.552060 0.442403 -0.821228 0.417915 -0.867481 0.559357 0.410170 0.428131 -0.870120 0.287106 -0.863291 0.281137 -0.883820 -1.00000 1.8353 -5.1527 0.0687 5.4702 -55.0756 -55.3970 -48.4677 1.2105 -2.4795 4.9600 -2.0955 -2.4169 4.5124 1.2105 -2.4795 4.9600 29.1719 -45.3897 11.5685 11.7868 -27.6304 -26.2138 -14.0597 2.3215 6.0613 -5.4873 -579.0956 -510.1674 -390.4913 -3.6940 -12.5056 10.2297 8.3104 -27.5895 10.0702 -217.0469 -155.7784 -141.9143 35.7084 3.9117 6.2197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF25water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4180321 RMSD=9.847e-09 Dipole=0.7780655,-0.162857,-1.9999615 Quadrupole=0.220563,3.7304364,-3.9509994,-2.2786061,-0.6800163,2.4126048 PG=C01 [X(H11O6)] 0 0.7316534769 0.3315786625 -1.4403283452 0 2.772400494 0.15339716 0.7749041059 0 1.165610926 0.5366192139 -2.2754480291 0 -0.6161831247 1.1230907957 -1.163964026 0 0.2790677489 -1.1761601201 -1.213290795 0 0.7848951625 0.4553583391 1.8851349634 0 -1.9216110594 -0.7374747102 0.6853369417 0 -1.9039043256 0.0936033653 0.1633834175 0 2.1036145224 0.8437607973 0.6962464372 0 1.6177789525 0.647839832 -0.1757904541 0 -1.3324410479 -1.3297963055 0.1715058197 0 -0.6516392748 -0.1165104904 1.9159529823 0 -0.057296775 -2.0902586008 -0.9292055777 0 -0.4991144192 -2.4545554045 -1.7050894916 0 -1.5150468296 1.5275000263 -0.9190840849 0 -1.3098037633 2.2884692578 -0.3633743133 0 0.0473326892 0.2442306809 2.4970016276