Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF3 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8335,1.1692,-1.5637;-.4382,1.5896,-.761;-1.2842,1.8693,-2.0454;3.0859,-.1797,.2727;.5055,-2.23,.9008;.2681,-2.0767,1.8208;-1.8383,-1.0309,-.0334;-1.5744,-.3298,-.6526;1.1455,-1.5182,.6968;-1.0106,-1.5117,.1685;2.1289,-.1192,.1905;1.9336,-.197,-.773;1.2547,-.3832,-2.3595;.8743,-1.2646,-2.2845;.4926,.2165,-2.2128;-1.5113,.545,2.2078;-2.297,1.0865,2.3281;-1.7234,-.0365,1.4454;.3184,2.0034,.7244;1.0617,1.3802,.6427;-.3094,1.5494,1.3253; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071465/Gau-16509.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071465/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3 #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 7H2O-solo/ CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9886 0.962 1.9042 1.7571 1.7176 0.9624 0.9624 0.9787 1.8305 0.9718 0.9783 1.7858 1.7834 0.9862 1.8951 1.7357 0.963 0.9808 0.9618 0.982 1.7978 0.9734 0.9806 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 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 2 2 2 3 3 8 6 6 9 8 8 10 4 4 4 9 9 12 12 12 14 17 17 18 2 2 20 11 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 8 15 8 15 15 9 10 10 10 18 18 9 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 106.5259 95.845 103.224 129.0654 124.2789 92.4993 104.1546 96.6393 99.9499 104.847 96.2246 92.7709 118.3455 105.9834 126.1073 96.0987 104.027 100.6056 100.4539 95.8308 103.9487 104.7172 107.0372 95.4025 96.29 97.8397 104.1122 163.0476 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 16 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 21 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 19 5 4 8 2 2 5 2 5 5 4 8 2 2 5 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.7627 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 171.2457 172.0489 177.8193 171.9955 167.4643 172.8873 173.9743 179.53 171.619 180.9012 193.2153 188.7707 184.4984 186.3212 172.9343 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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 6 10 10 10 8 8 10 10 4 4 9 9 20 20 4 9 12 17 17 18 18 2 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 19 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 20 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 11 -71.9973 20.7381 173.8371 -93.4275 31.3375 124.0729 17.4318 117.7686 138.3172 -121.3461 -78.3967 21.94 -146.0493 109.3864 80.3722 -24.1921 -12.1942 -116.7585 125.031 30.1274 20.2125 -74.6911 92.4091 -156.0404 -54.1996 -169.3032 -57.7527 44.0881 82.1619 -25.8868 -172.8931 79.0582 107.4074 -148.0453 -14.0873 90.4599 -118.3116 -13.7643 166.0833 -51.9216 47.1802 -82.1285 -179.14 24.1347 -72.8767 -28.8996 70.8423 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|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 245 A 238 A 364 245 396.6076128726 21 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= 238 RedAO= T EigKep= 2.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 27 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00180 0.00231 0.00383 0.00423 0.00506 0.00588 0.00716 0.00853 0.00899 0.01122 0.01167 0.01263 0.01912 0.02332 0.02970 0.03243 0.03968 0.04371 0.04475 0.04660 0.04902 0.05088 0.05230 0.05354 0.05540 0.05779 0.05896 0.05994 0.06432 0.06466 0.06723 0.06874 0.06912 0.07197 0.07253 0.07681 0.08049 0.08344 0.08823 0.10084 0.11222 0.13054 0.44602 0.47406 0.48230 0.48496 0.48864 0.49274 0.49912 0.51855 0.53418 0.54965 0.55009 0.55049 0.55086 0.67717 -9.89701005e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.86652 1.82374 3.54588 3.38577 3.35679 1.82388 1.82374 1.85568 3.43045 1.84597 1.85540 3.37957 3.39753 1.86355 3.49592 3.34889 1.82409 1.85707 1.82358 1.86235 3.47807 1.84880 1.85236 1.85694 1.64242 1.76477 2.17140 2.10388 1.82259 1.83562 1.88546 1.77213 1.82571 1.72068 1.70150 2.07799 1.85508 2.14856 1.77493 1.78617 1.76262 1.90312 1.67531 1.83729 1.83659 1.93595 1.62859 1.66057 1.72492 1.83242 2.91082 2.90237 2.97797 2.98377 3.08661 2.95224 2.99754 3.00795 3.04256 3.12165 3.00516 3.21691 3.22069 3.22490 3.31966 3.27288 3.00054 -1.32460 0.38725 3.02480 -1.54653 0.44696 2.15881 0.54553 2.45429 2.55386 -1.82056 -1.12745 0.78132 -2.67209 1.77390 1.38872 -0.44848 -0.43108 -2.26828 2.47563 0.73093 0.56373 -1.18097 1.11162 3.13050 -1.35312 3.06400 -1.20030 0.59927 1.41979 -0.52278 -3.02452 1.31609 1.67082 -2.74640 -0.54492 1.32104 -2.34804 -0.48208 2.63301 -1.25196 0.57553 -1.38468 -3.05995 0.47191 -1.20337 -0.11400 1.64151 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 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 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 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 -0.00001 -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 -0.00001 -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 0.00003 0.00001 0.00090 0.00025 -0.00003 0.00001 0.00001 -0.00000 0.00026 -0.00003 0.00001 0.00070 0.00031 -0.00004 0.00059 0.00052 0.00002 0.00001 0.00002 -0.00003 -0.00039 -0.00004 0.00004 -0.00003 -0.00001 0.00008 -0.00059 0.00016 0.00043 0.00007 -0.00007 0.00021 -0.00002 0.00012 -0.00085 -0.00024 0.00007 0.00042 0.00018 -0.00052 0.00017 0.00009 0.00028 -0.00001 -0.00004 -0.00003 -0.00022 -0.00019 0.00015 -0.00000 0.00019 0.00020 -0.00060 0.00008 0.00029 -0.00045 -0.00019 0.00025 0.00022 -0.00003 -0.00010 0.00017 -0.00029 -0.00010 0.00008 -0.00013 0.00018 0.00045 -0.00046 0.00072 -0.00018 0.00052 -0.00039 -0.00010 0.00006 -0.00001 0.00014 -0.00015 0.00000 -0.00009 -0.00008 0.00056 0.00058 0.00012 0.00013 0.00019 0.00023 -0.00000 0.00003 -0.00025 -0.00017 -0.00005 -0.00017 -0.00009 0.00003 0.00002 0.00009 -0.00009 -0.00003 -0.00052 -0.00045 -0.00050 -0.00043 0.00003 0.00010 0.00110 0.00053 0.00064 -0.00031 -0.00020 -0.00041 -0.00030 -0.00065 -0.00055 -0.00002 -0.00001 0.00024 0.00019 0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00001 -0.00001 -0.00015 -0.00003 0.00003 -0.00006 -0.00031 -0.00001 -0.00002 -0.00001 -0.00000 0.00013 -0.00000 -0.00001 -0.00002 -0.00005 0.00009 0.00011 0.00016 -0.00030 -0.00001 0.00003 -0.00012 -0.00003 -0.00004 -0.00009 -0.00004 0.00003 0.00011 0.00001 -0.00005 -0.00009 0.00016 -0.00025 0.00005 0.00003 0.00005 0.00017 -0.00006 -0.00013 0.00001 0.00004 -0.00006 0.00020 0.00020 -0.00004 0.00030 0.00035 -0.00029 0.00006 0.00001 0.00014 0.00000 -0.00016 0.00020 0.00011 -0.00000 0.00017 0.00009 0.00001 0.00007 -0.00001 0.00017 0.00009 -0.00020 -0.00007 -0.00014 -0.00000 -0.00015 -0.00001 0.00006 0.00007 -0.00002 -0.00001 0.00029 0.00030 -0.00025 -0.00020 -0.00022 -0.00017 0.00003 0.00005 -0.00002 0.00005 0.00007 -0.00001 0.00018 0.00013 0.00012 0.00007 -0.00024 -0.00024 -0.00009 -0.00010 -0.00005 -0.00006 0.00004 0.00004 0.00001 -0.00004 0.00002 0.00009 0.00015 -0.00007 -0.00022 0.00001 0.00001 0.00114 0.00044 -0.00002 -0.00000 0.00000 -0.00001 0.00016 -0.00004 0.00000 0.00054 0.00028 -0.00001 0.00053 0.00021 0.00001 -0.00001 0.00001 -0.00003 -0.00026 -0.00004 0.00003 -0.00005 -0.00006 0.00017 -0.00049 0.00032 0.00013 0.00006 -0.00005 0.00009 -0.00005 0.00008 -0.00094 -0.00028 0.00010 0.00052 0.00020 -0.00057 0.00009 0.00025 0.00003 0.00004 -0.00001 0.00001 -0.00005 -0.00024 0.00002 0.00000 0.00023 0.00014 -0.00039 0.00028 0.00025 -0.00015 0.00016 -0.00004 0.00028 -0.00002 0.00003 0.00017 -0.00045 0.00011 0.00019 -0.00014 0.00035 0.00054 -0.00045 0.00079 -0.00019 0.00069 -0.00030 -0.00030 -0.00001 -0.00015 0.00014 -0.00030 -0.00001 -0.00004 -0.00001 0.00054 0.00057 0.00041 0.00043 -0.00006 0.00003 -0.00022 -0.00013 -0.00022 -0.00012 -0.00008 -0.00012 -0.00002 0.00002 0.00021 0.00022 0.00004 0.00004 -0.00076 -0.00069 -0.00059 -0.00052 -0.00002 0.00005 0.00115 0.00056 0.00065 -0.00035 -0.00018 -0.00032 -0.00015 -0.00073 -0.00077 1.86653 1.82375 3.54702 3.38621 3.35677 1.82388 1.82375 1.85567 3.43061 1.84593 1.85540 3.38011 3.39780 1.86354 3.49645 3.34910 1.82410 1.85706 1.82359 1.86232 3.47781 1.84875 1.85239 1.85689 1.64237 1.76494 2.17091 2.10420 1.82272 1.83569 1.88542 1.77222 1.82566 1.72076 1.70056 2.07771 1.85518 2.14908 1.77513 1.78561 1.76271 1.90337 1.67534 1.83733 1.83658 1.93596 1.62854 1.66033 1.72494 1.83243 2.91106 2.90251 2.97758 2.98405 3.08685 2.95209 2.99770 3.00791 3.04284 3.12163 3.00519 3.21708 3.22024 3.22500 3.31985 3.27274 3.00089 -1.32406 0.38680 3.02559 -1.54672 0.44764 2.15851 0.54523 2.45428 2.55371 -1.82043 -1.12775 0.78131 -2.67212 1.77389 1.38926 -0.44791 -0.43067 -2.26785 2.47557 0.73095 0.56351 -1.18110 1.11140 3.13038 -1.35320 3.06389 -1.20032 0.59929 1.42000 -0.52256 -3.02448 1.31614 1.67006 -2.74709 -0.54551 1.32052 -2.34807 -0.48204 2.63416 -1.25139 0.57618 -1.38503 -3.06013 0.47158 -1.20352 -0.11472 1.64074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001230 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.948491e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9877 0.9651 1.8764 1.7917 1.7763 0.9652 0.9651 0.982 1.8153 0.9768 0.9818 1.7884 1.7979 0.9861 1.85 1.7722 0.9653 0.9827 0.965 0.9855 1.8405 0.9783 0.9802 -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 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 2 2 2 3 3 8 6 6 9 8 8 10 4 4 4 9 9 12 12 12 14 17 17 18 2 2 20 11 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 8 15 8 15 15 9 10 10 10 18 18 9 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 106.3949 94.104 101.1137 124.4121 120.5436 104.4268 105.1734 108.0291 101.5358 104.6057 98.5877 97.4888 119.0602 106.2884 123.1032 101.6963 102.3402 100.9908 109.0408 95.9882 105.2687 105.2287 110.9216 93.3115 95.1438 98.8304 104.9902 166.7779 -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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 5 4 8 2 2 5 2 5 5 4 8 2 2 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.2933 -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 = 0.0 170.6252 170.9572 176.8495 169.1508 171.7464 172.343 174.3257 178.8575 172.183 184.3155 184.5319 184.7729 190.2026 187.522 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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 6 10 10 10 8 8 10 10 4 4 9 9 20 20 4 9 12 17 17 18 18 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 -75.8939 22.188 173.3083 -88.6098 25.6088 123.6907 31.2565 140.6207 146.3252 -104.3107 -64.5979 44.7663 -153.0994 101.637 79.5676 -25.6961 -24.6993 -129.963 141.8431 41.8791 32.2995 -67.6646 63.6909 179.3645 -77.528 175.5545 -68.7719 34.3355 81.3482 -29.9531 -173.2921 75.4066 95.7312 -157.3572 -31.2214 75.6902 -134.533 -27.6214 150.8603 -71.7319 32.9755 -79.3362 -175.3223 27.0383 -68.9478 -6.5317 -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|-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) -0.0192609389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8335,1.1692,-1.5637;-.4382,1.5896,-.761;-1.2842,1.8693,-2.0454;3.0859,-.1796,.2727;.5055,-2.23,.9008;.2681,-2.0767,1.8208;-1.8383,-1.0309,-.0334;-1.5744,-.3298,-.6526;1.1455,-1.5182,.6968;-1.0106,-1.5117,.1685;2.1289,-.1192,.1905;1.9336,-.197,-.773;1.2547,-.3832,-2.3595;.8743,-1.2646,-2.2845;.4926,.2165,-2.2128;-1.5113,.545,2.2078;-2.297,1.0865,2.3281;-1.7234,-.0365,1.4454;.3184,2.0034,.7244;1.0617,1.3802,.6427;-.3094,1.5494,1.3253; 0.000000 0.988600 0.000000 0.961995 1.563266 0.000000 4.533504 4.076444 5.354370 0.000000 4.406930 4.270998 5.356100 3.355129 0.000000 4.817026 4.539368 5.738309 3.732966 0.962443 0.000000 2.862106 3.058845 3.572994 5.006583 2.793605 2.994817 0.000000 1.904235 2.233129 2.619246 4.753606 3.217101 3.544566 0.971838 0.000000 4.030891 3.780387 4.989839 2.395118 0.978745 1.531321 3.110290 3.260517 0.000000 3.196686 3.287769 4.050613 4.308810 1.830491 2.164341 0.978344 1.545602 2.219856 0.000000 3.675974 3.227242 4.539043 0.962376 2.756020 3.154689 4.076796 3.803913 1.783433 3.434505 0.000000 3.185642 2.969395 4.030270 1.556083 2.995669 3.610331 3.933141 3.512582 2.127652 3.358972 0.986181 0.000000 2.720993 3.051736 3.408621 3.212930 3.821225 4.616964 3.923943 3.304648 3.262140 3.577133 2.708637 1.735705 0.000000 3.059360 3.491471 3.812908 3.550641 3.348712 4.228493 3.532786 3.087645 3.004355 3.103371 3.001958 2.132253 0.962961 0.000000 1.757108 2.204428 2.432472 3.613795 3.959797 4.645305 3.426199 2.646763 3.449835 3.304024 2.926809 2.078595 0.980811 1.531216 0.000000 3.882428 3.325128 4.460416 5.040226 3.671088 3.192106 2.759260 2.991835 3.687594 2.939353 4.214464 4.615519 5.419707 5.398801 4.864717 0.000000 4.158700 3.640157 4.556993 5.899419 4.570669 4.104050 3.204783 3.378250 4.614781 3.615221 5.060782 5.400188 6.062083 6.071371 5.399881 0.961776 0.000000 3.361605 3.027244 4.001372 4.952283 3.174346 2.875692 1.785771 2.123626 3.314580 2.077271 4.052413 4.280284 4.844312 4.708405 4.284557 0.982034 1.539253 0.000000 2.694094 1.717571 3.202848 3.553658 4.241289 4.225178 3.799080 3.304994 3.617527 3.798886 2.840463 3.113317 4.010376 4.476906 3.442466 2.770489 3.202064 2.974981 0.000000 2.916258 2.064927 3.601214 2.582106 3.661961 3.737350 3.831553 3.398706 2.900099 3.589212 1.895135 2.291734 3.487183 3.949561 3.135645 3.125299 3.769307 3.226208 0.973409 0.000000 2.960706 2.090693 3.523455 3.952884 3.889528 3.705052 3.292678 3.007307 3.452760 3.346689 3.164979 3.533236 4.445182 4.727678 3.865016 1.797820 2.273850 2.128144 0.980559 1.540932 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4429,-1.923,-.7988;-.0654,-1.8134,.1083;-.4061,-2.8633,-.9987;-1.8868,1.2219,2.1298;.0385,2.4331,-.3366;.891,2.6238,.0674;1.0719,.2894,-1.7998;.5304,-.4894,-1.5884;-.4486,1.9394,.3541;.6058,1.0403,-1.3801;-1.2999,.8392,1.4701;-1.8855,.4318,.7892;-2.6183,-.3004,-.6034;-2.4207,.3623,-1.2736;-1.9255,-.9823,-.7337;2.6957,.0138,.4139;3.3776,-.6374,.224;2.205,.1149,-.4307;.5701,-1.2938,1.617;-.0654,-.5698,1.7567;1.3727,-.8451,1.2766; 1.2982300 1.0460187 0.9368856 -19.12853 -19.12715 -19.12500 -19.12263 -19.12248 -19.11515 -19.11504 -1.03084 -1.02000 -1.01812 -1.01092 -1.00840 -0.99889 -0.99348 -0.54641 -0.54065 -0.53256 -0.53093 -0.52670 -0.52227 -0.52176 -0.43910 -0.42384 -0.41381 -0.39734 -0.39480 -0.39240 -0.37310 -0.32946 -0.32871 -0.32529 -0.32336 -0.32273 -0.31781 -0.31462 0.00673 0.04727 0.05057 0.06087 0.08073 0.09542 0.10590 0.11338 0.11579 0.13881 0.14751 0.15147 0.15688 0.16378 0.16703 0.17144 0.17736 0.19027 0.20002 0.20538 0.21558 0.22575 0.23193 0.23524 0.23961 0.24939 0.26343 0.26659 0.27062 0.27648 0.27989 0.28433 0.28591 0.28843 0.32524 0.35423 0.38969 0.39390 0.43916 0.45598 0.46796 0.48775 0.51106 0.52577 0.53694 0.54886 0.55712 0.56307 0.56967 0.57739 0.60876 0.60923 0.62809 0.65338 0.66576 0.67680 0.91024 0.92815 0.94350 0.96432 0.97361 0.99353 0.99761 1.01010 1.02344 1.03772 1.04661 1.04803 1.06379 1.07473 1.08202 1.08790 1.10171 1.11072 1.11693 1.12316 1.13697 1.21526 1.24137 1.26074 1.26723 1.28224 1.29798 1.30236 1.32101 1.34763 1.35868 1.37056 1.38432 1.41768 1.42378 1.43482 1.45130 1.46193 1.48814 1.49519 1.53490 1.54210 1.55741 1.58659 1.60090 1.61138 1.66015 1.67961 1.69634 1.71240 1.75184 1.76131 1.77641 1.78985 1.80567 1.83593 2.01472 2.03428 2.03886 2.05757 2.06426 2.20871 2.24436 2.30035 2.31199 2.34648 2.36278 2.41005 2.42910 2.47763 2.53941 2.57805 2.61579 2.62090 2.64410 2.69011 2.70929 2.72091 2.73185 2.75113 2.78168 2.80362 2.81480 2.84049 3.06951 3.07236 3.08568 3.09811 3.10730 3.11925 3.13024 3.13880 3.14258 3.16410 3.17340 3.19133 3.20992 3.22261 3.28971 3.31125 3.32048 3.32858 3.34387 3.35326 3.38744 3.68313 3.70008 3.71655 3.73208 3.74043 3.75237 3.76503 3.90349 3.91150 3.92024 3.93490 3.94867 3.94944 3.96804 5.00280 5.01485 5.02381 5.02984 5.04443 5.05818 5.07322 5.34596 5.38678 5.39662 5.43491 5.45238 5.48870 5.51131 5.64643 5.66160 5.67856 5.68317 5.69321 5.72367 5.74222 49.88149 49.89328 49.90534 49.91750 49.93306 49.93905 49.98274 1-A. -0.8085 -1.3736 0.9451 1.8530 -48.1586 -44.1323 -54.5503 -5.8318 -2.8595 11.2167 0.7885 4.8147 -5.6032 -5.8318 -2.8595 11.2167 36.5860 -37.7845 14.9688 4.6143 0.4184 8.6346 -30.6101 10.6586 -4.6123 -1.3706 -782.2183 -508.6345 -468.7598 -109.7587 -40.2175 39.7373 81.8054 -5.4477 52.6028 -193.2709 -187.5254 -165.8784 3.1958 -10.5335 -16.9589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8788,1.0044,-1.5772;-.4812,1.4825,-.8099;-1.3829,1.6597,-2.075;3.06,-.1974,.3502;.4534,-2.2991,.8416;.4454,-2.4382,1.7966;-1.9142,-.9701,.1805;-1.6446,-.3399,-.5155;1.1054,-1.5802,.6921;-1.1004,-1.4819,.3798;2.1094,-.178,.1842;1.9993,-.1977,-.7956;1.4518,-.1608,-2.4807;1.2684,-1.0626,-2.772;.5719,.2349,-2.294;-1.6324,.7714,2.3072;-2.4102,1.3376,2.3823;-1.8435,.136,1.584;.344,1.9501,.6921;1.035,1.2602,.631;-.3069,1.6008,1.3364; 0.000000 0.987721 0.000000 0.965081 1.563676 0.000000 4.546753 4.087501 5.391605 0.000000 4.305631 4.231048 5.248893 3.384270 0.000000 4.998735 4.798380 5.926614 3.734948 0.965083 0.000000 2.839050 3.008303 3.505061 5.036747 2.794460 3.214786 0.000000 1.876400 2.182143 2.549325 4.785741 3.175204 3.757231 0.976847 0.000000 3.970704 3.762088 4.934074 2.418609 0.981986 1.546540 3.122808 3.249471 0.000000 3.171861 3.253741 3.996964 4.354301 1.815316 2.304605 0.981833 1.549816 2.229942 0.000000 3.664651 3.233645 4.547196 0.965157 2.770219 3.236955 4.100890 3.822141 1.797894 3.470112 0.000000 3.215433 2.995984 4.065178 1.561383 3.080029 3.762237 4.106718 3.657442 2.218955 3.555160 0.986148 0.000000 2.757786 3.037842 3.393242 3.255966 4.075188 4.949229 4.366594 3.671766 3.493018 4.054842 2.744842 1.772157 0.000000 3.210882 3.659001 3.863342 3.702223 3.905328 4.841682 4.342195 3.754899 3.506325 3.964955 3.198258 2.277812 0.965268 0.000000 1.791671 2.206333 2.428767 3.656365 4.033277 4.888184 3.708868 2.899334 3.534919 3.590704 2.945432 2.114155 0.982721 1.548256 0.000000 3.963725 3.398135 4.478323 5.175633 3.990780 3.857362 2.763145 3.033658 3.953983 3.012499 4.405658 4.873992 5.771068 6.129933 5.130039 0.000000 4.258388 3.732549 4.585470 6.033967 4.878454 4.770108 3.227854 3.434739 4.871297 3.697961 5.249341 5.647973 6.388153 6.771920 5.654697 0.964996 0.000000 3.417365 3.065939 3.990306 5.067366 3.428821 3.451205 1.788391 2.162014 3.526612 2.149429 4.205243 4.532261 5.241117 5.485931 4.569765 0.985514 1.549861 0.000000 2.745797 1.776337 3.274646 3.479263 4.253287 4.526349 3.726800 3.264580 3.611497 3.736687 2.811287 3.092913 3.968557 4.682995 3.451102 2.811482 3.289037 2.978595 0.000000 2.933264 2.103364 3.650759 2.510814 3.612637 3.922283 3.724868 3.324916 2.841906 3.484524 1.849961 2.256206 3.446076 4.126740 3.133829 3.188006 3.865491 3.233830 0.978340 0.000000 3.028533 2.156573 3.577572 3.942331 4.004024 4.134168 3.244868 2.997628 3.539550 3.323843 3.214047 3.619163 4.556996 5.143322 3.977085 1.840516 2.363718 2.137355 0.980227 1.553734 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4361,-1.7916,-.9344;-.0951,-1.7439,-.0087;-.3738,-2.7172,-1.2003;-1.87,1.2715,2.1044;.008,2.4632,-.4464;.6867,2.9904,-.0073;1.302,.3219,-1.6911;.6912,-.4296,-1.5631;-.4578,1.9898,.2769;.8305,1.0925,-1.3067;-1.3402,.8907,1.3931;-1.9754,.4511,.7801;-2.8155,-.4752,-.4756;-3.0092,.1076,-1.2203;-2.034,-1.0013,-.7551;2.8554,-.1515,.5445;3.5072,-.8389,.3605;2.4005,.0106,-.3146;.4841,-1.2388,1.5928;-.1133,-.4672,1.6629;1.3509,-.8653,1.3284; 1.3257992 0.9664355 0.8658323 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -3.18086832e-01 -5.40418388e-01 3.71836588e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000517322 -0.002358789 -0.000199626 0.000151293 0.000986709 0.000664659 -0.001428075 0.001775244 -0.001667116 0.002723345 -0.000134943 0.000745520 -0.001411476 -0.002333594 -0.001957447 -0.000760048 -0.000563116 0.003441235 -0.002484514 -0.001102677 0.000819721 0.000918417 0.002687543 -0.002911906 0.002367880 0.002245313 -0.000467457 0.001815598 -0.001455346 0.000423330 -0.001509671 0.001176358 0.001173114 0.000098914 0.000177904 -0.001163781 0.002168290 0.000489696 -0.001174872 -0.000538186 -0.003261257 -0.000615376 -0.002183255 0.001560627 0.000248681 0.002204850 -0.000010655 0.001585462 -0.002857946 0.002024561 0.001234395 -0.000668295 -0.001632568 -0.001486259 0.000280782 0.002656681 0.000227076 0.002631964 -0.002386676 -0.000432144 -0.001002546 -0.000541015 0.001512791 0.003441235 0.001641425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361013203035 -535.361013443991 -0.000000240956 -535.361013443007 0.000000000984 -535.361013447690 -0.000000004683 -535.361013447737 -0.000000000047 -535.361013448 5 5.335111815351e+02 -2.046050218279e+03 5.870587944863e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT6714S Mon Apr 24 17:59:23 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.764307 0.393605 0.350819 0.347766 -0.698562 0.303369 -0.775240 0.385953 0.403781 0.388642 -0.766419 0.413589 -0.692585 0.306616 0.398771 -0.745228 0.319891 0.408441 -0.735402 0.357478 0.399022 -0.00000 -19.13074 -19.13011 -19.12560 -19.12348 -19.12131 -19.11403 -19.11308 -1.02885 -1.01908 -1.01542 -1.00957 -1.00671 -0.99691 -0.99144 -0.54801 -0.53955 -0.53148 -0.53038 -0.52690 -0.52291 -0.51950 -0.43501 -0.42476 -0.41178 -0.39486 -0.39336 -0.39091 -0.37177 -0.33095 -0.32941 -0.32544 -0.32276 -0.32207 -0.31641 -0.31352 0.00730 0.04539 0.04923 0.06304 0.07708 0.09482 0.10751 0.11412 0.11599 0.13623 0.14140 0.15050 0.15246 0.16136 0.16302 0.16921 0.17681 0.18888 0.19748 0.20692 0.20878 0.22244 0.22536 0.23615 0.23740 0.24331 0.26041 0.26269 0.26877 0.27089 0.27459 0.27774 0.28378 0.28934 0.32733 0.35194 0.37827 0.38793 0.41723 0.45105 0.46921 0.48991 0.50590 0.51741 0.52650 0.54904 0.55978 0.56560 0.56958 0.57680 0.59140 0.60399 0.62578 0.64707 0.66193 0.66775 0.91858 0.94186 0.95314 0.96740 0.97449 0.99592 1.01146 1.02454 1.03242 1.04459 1.04608 1.04863 1.05756 1.07687 1.08158 1.08554 1.09668 1.10714 1.11830 1.12527 1.14848 1.20821 1.24905 1.26110 1.26640 1.27626 1.28906 1.30210 1.30895 1.33314 1.34998 1.35486 1.36824 1.39007 1.40824 1.42776 1.43248 1.43702 1.46683 1.47556 1.51801 1.53938 1.55225 1.57865 1.60835 1.62370 1.63962 1.66261 1.67943 1.70849 1.74550 1.76668 1.77411 1.77870 1.82409 1.84041 2.01291 2.03105 2.03294 2.04310 2.05238 2.23745 2.24613 2.28355 2.30408 2.31238 2.34869 2.36927 2.40310 2.44613 2.55595 2.56636 2.57802 2.59337 2.60760 2.67565 2.70724 2.71583 2.72862 2.74170 2.76619 2.78241 2.81208 2.81599 3.06197 3.06871 3.07958 3.09164 3.10024 3.11444 3.12342 3.13491 3.13915 3.14633 3.16271 3.16999 3.19250 3.20663 3.28646 3.30926 3.31495 3.32006 3.32282 3.34842 3.37397 3.68632 3.70320 3.71032 3.72566 3.73193 3.73268 3.75597 3.89651 3.90546 3.91501 3.93046 3.93554 3.94053 3.95034 5.00331 5.00894 5.01460 5.03295 5.04019 5.05708 5.06944 5.33355 5.37640 5.38687 5.42033 5.44751 5.47697 5.49168 5.63797 5.65408 5.66175 5.67345 5.68123 5.72896 5.73250 49.87034 49.87816 49.89751 49.90587 49.92792 49.93395 49.96749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.724133 0.377094 0.340119 0.344016 -0.709908 0.309889 -0.780662 0.376709 0.393154 0.404994 -0.739302 0.408708 -0.705443 0.311517 0.395919 -0.742786 0.320853 0.405305 -0.750484 0.369652 0.394788 -0.00000 -7.57108670e-01 -1.70856891e-01 1.77060478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9244 -0.4343 0.4500 2.0235 -46.8923 -39.8690 -53.5061 -7.6707 -0.1041 13.4451 -0.1365 6.8868 -6.7503 -7.6707 -0.1041 13.4451 16.6977 -15.3819 11.4496 12.6779 0.7410 -1.4749 -34.6781 7.8496 -2.6005 -4.4060 -852.5179 -443.3235 -444.4989 -146.2972 2.4218 41.6425 91.1915 0.9949 59.2281 -213.5479 -195.5346 -159.9401 2.8322 -11.1808 -18.2773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610134 9.22E-9 1.254E-5 4.7755741,-5.2539602,0.4783861,-10.577461,3.851098,-2.4748132 C01 [X(H14O7)] 0.5805857 0.1454598 -0.5248979 0.000020300 0.000035608 -0.000022550 -0.000015575 -0.000006209 -0.000002239 -0.000009265 0.000001025 0.000014109 -0.000007340 -0.000009974 0.000008760 0.000014500 -0.000002092 0.000000394 -0.000003240 -0.000002792 -0.000007130 -0.000001273 -0.000004685 -0.000021598 -0.000006205 -0.000024786 0.000017098 -0.000009564 -0.000002778 0.000000693 -0.000002694 0.000014190 0.000002392 0.000023207 0.000003504 0.000000762 -0.000010676 0.000025952 -0.000001988 -0.000010749 -0.000004996 -0.000005154 0.000012895 0.000016031 -0.000006009 0.000034730 -0.000013643 0.000015783 -0.000006926 -0.000010386 -0.000018779 -0.000001697 -0.000008459 -0.000000892 -0.000003965 -0.000009709 0.000013950 0.000000959 -0.000004295 0.000010173 -0.000013196 0.000007877 0.000002163 -0.000004227 0.000000616 0.000000061 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8788,1.0044,-1.5772;-.4811,1.4825,-.8099;-1.3829,1.6597,-2.075;3.06,-.1974,.3502;.4534,-2.2991,.8416;.4454,-2.4382,1.7966;-1.9142,-.9701,.1805;-1.6446,-.3399,-.5155;1.1054,-1.5802,.6921;-1.1004,-1.4819,.3798;2.1094,-.178,.1841;1.9993,-.1977,-.7956;1.4518,-.1608,-2.4807;1.2683,-1.0626,-2.772;.5719,.2349,-2.294;-1.6324,.7714,2.3072;-2.4102,1.3376,2.3823;-1.8435,.136,1.584;.344,1.9501,.6921;1.035,1.2602,.631;-.3069,1.6008,1.3364; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF3 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8788,1.0044,-1.5772;-.4812,1.4825,-.8099;-1.3829,1.6597,-2.075;3.06,-.1974,.3502;.4534,-2.2991,.8416;.4454,-2.4382,1.7966;-1.9142,-.9701,.1805;-1.6446,-.3399,-.5155;1.1054,-1.5802,.6921;-1.1004,-1.4819,.3798;2.1094,-.178,.1842;1.9993,-.1977,-.7956;1.4518,-.1608,-2.4807;1.2684,-1.0626,-2.772;.5719,.2349,-2.294;-1.6324,.7714,2.3072;-2.4102,1.3376,2.3823;-1.8435,.136,1.584;.344,1.9501,.6921;1.035,1.2602,.631;-.3069,1.6008,1.3364; Optimization 7H2O-solo/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9877 0.9651 1.8764 1.7917 1.7763 0.9652 0.9651 0.982 1.8153 0.9768 0.9818 1.7884 1.7979 0.9861 1.85 1.7722 0.9653 0.9827 0.965 0.9855 1.8405 0.9783 0.9802 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 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 2 2 2 3 3 8 6 6 9 8 8 10 4 4 4 9 9 12 12 12 14 17 17 18 2 2 20 11 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 8 15 8 15 15 9 10 10 10 18 18 9 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 106.3949 94.104 101.1137 124.4121 120.5436 104.4268 105.1734 108.0291 101.5358 104.6057 98.5877 97.4888 119.0602 106.2884 123.1032 101.6963 102.3402 100.9908 109.0408 95.9882 105.2687 105.2287 110.9216 93.3115 95.1438 98.8304 104.9902 166.7779 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 16 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 21 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 19 5 4 8 2 2 5 2 5 5 4 8 2 2 5 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.2933 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 170.6252 170.9572 176.8495 169.1508 171.7464 172.343 174.3257 178.8575 172.183 184.3155 184.5319 184.7729 190.2026 187.522 171.9181 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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 6 10 10 10 8 8 10 10 4 4 9 9 20 20 4 9 12 17 17 18 18 2 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 19 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 20 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 11 -75.8939 22.188 173.3083 -88.6098 25.6088 123.6907 31.2565 140.6207 146.3252 -104.3107 -64.5979 44.7663 -153.0994 101.637 79.5676 -25.6961 -24.6993 -129.963 141.8431 41.8791 32.2995 -67.6646 63.6909 179.3645 -77.528 175.5545 -68.7719 34.3355 81.3482 -29.9531 -173.2921 75.4066 95.7312 -157.3572 -31.2214 75.6902 -134.533 -27.6214 150.8603 -71.7319 32.9755 -79.3362 -175.3223 27.0383 -68.9478 -6.5317 94.0516 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|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. 0.00015 0.00028 0.00084 0.00119 0.00129 0.00198 0.00211 0.00260 0.00297 0.00346 0.00445 0.00520 0.00573 0.00623 0.00692 0.00784 0.00837 0.00910 0.00964 0.01006 0.01104 0.01158 0.01192 0.01218 0.01254 0.01313 0.01402 0.01468 0.01518 0.01623 0.01639 0.01710 0.01745 0.01914 0.02087 0.02141 0.03715 0.04178 0.04966 0.05186 0.05399 0.06181 0.06441 0.38640 0.42164 0.43041 0.43788 0.43861 0.44292 0.44919 0.46714 0.47108 0.52615 0.52652 0.52664 0.52680 0.52747 Angle between quadratic step and forces= 65.75 degrees. 1 2 3 0.00176800 0.00000240 0.00000000 0.00000230 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.86652 1.82374 3.54588 3.38577 3.35679 1.82388 1.82374 1.85568 3.43045 1.84597 1.85540 3.37957 3.39753 1.86355 3.49592 3.34889 1.82409 1.85707 1.82358 1.86235 3.47807 1.84880 1.85236 1.85694 1.64242 1.76477 2.17140 2.10388 1.82259 1.83562 1.88546 1.77213 1.82571 1.72068 1.70150 2.07799 1.85508 2.14856 1.77493 1.78617 1.76262 1.90312 1.67531 1.83729 1.83659 1.93595 1.62859 1.66057 1.72492 1.83242 2.91082 2.90237 2.97797 2.98377 3.08661 2.95224 2.99754 3.00795 3.04256 3.12165 3.00516 3.21691 3.22069 3.22490 3.31966 3.27288 3.00054 -1.32460 0.38725 3.02480 -1.54653 0.44696 2.15881 0.54553 2.45429 2.55386 -1.82056 -1.12745 0.78132 -2.67209 1.77390 1.38872 -0.44848 -0.43108 -2.26828 2.47563 0.73093 0.56373 -1.18097 1.11162 3.13050 -1.35312 3.06400 -1.20030 0.59927 1.41979 -0.52278 -3.02452 1.31609 1.67082 -2.74640 -0.54492 1.32104 -2.34804 -0.48208 2.63301 -1.25196 0.57553 -1.38468 -3.05995 0.47191 -1.20337 -0.11400 1.64151 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 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 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 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 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00220 0.00109 0.00036 -0.00002 0.00000 0.00002 0.00017 -0.00008 -0.00001 0.00073 -0.00025 -0.00001 0.00091 -0.00000 -0.00002 -0.00013 -0.00001 -0.00008 -0.00043 -0.00009 0.00001 -0.00011 -0.00077 0.00046 -0.00270 0.00268 0.00017 -0.00005 -0.00157 -0.00021 -0.00012 -0.00003 -0.00161 -0.00220 0.00003 0.00280 0.00123 -0.00174 0.00018 0.00103 -0.00043 0.00011 0.00003 -0.00021 0.00067 0.00006 -0.00013 0.00007 -0.00054 0.00066 0.00025 0.00143 0.00012 0.00060 0.00016 -0.00066 0.00062 -0.00064 -0.00008 -0.00065 0.00005 -0.00022 0.00023 0.00055 -0.00004 0.00152 -0.00015 0.00304 0.00138 0.00183 0.00017 -0.00068 0.00030 0.00065 0.00163 -0.00002 0.00096 -0.00277 -0.00287 0.00060 0.00051 0.00046 0.00036 -0.00371 -0.00324 -0.00309 -0.00262 0.00400 0.00398 0.00426 0.00225 0.00224 0.00252 0.00017 0.00028 -0.00024 -0.00013 -0.00393 -0.00375 -0.00192 -0.00173 -0.00039 -0.00020 0.00156 -0.00112 -0.00022 -0.00083 -0.00092 -0.00050 -0.00059 0.00011 0.00000 -0.00006 -0.00001 0.00220 0.00109 0.00036 -0.00002 0.00000 0.00002 0.00017 -0.00008 -0.00001 0.00073 -0.00025 -0.00001 0.00091 -0.00000 -0.00002 -0.00013 -0.00001 -0.00008 -0.00043 -0.00009 0.00001 -0.00011 -0.00077 0.00046 -0.00270 0.00268 0.00017 -0.00005 -0.00157 -0.00021 -0.00012 -0.00003 -0.00161 -0.00220 0.00003 0.00280 0.00123 -0.00174 0.00018 0.00103 -0.00043 0.00011 0.00003 -0.00020 0.00067 0.00006 -0.00013 0.00007 -0.00054 0.00066 0.00025 0.00142 0.00012 0.00060 0.00016 -0.00066 0.00062 -0.00064 -0.00008 -0.00065 0.00005 -0.00022 0.00023 0.00055 -0.00004 0.00152 -0.00015 0.00304 0.00138 0.00183 0.00017 -0.00068 0.00030 0.00065 0.00163 -0.00002 0.00096 -0.00277 -0.00287 0.00060 0.00051 0.00046 0.00036 -0.00371 -0.00324 -0.00309 -0.00262 0.00400 0.00398 0.00426 0.00226 0.00224 0.00252 0.00017 0.00028 -0.00024 -0.00013 -0.00393 -0.00375 -0.00192 -0.00173 -0.00039 -0.00020 0.00156 -0.00112 -0.00022 -0.00083 -0.00092 -0.00050 -0.00059 0.00012 0.00001 1.86646 1.82373 3.54808 3.38685 3.35715 1.82387 1.82374 1.85571 3.43062 1.84589 1.85539 3.38030 3.39728 1.86354 3.49683 3.34889 1.82407 1.85694 1.82357 1.86227 3.47764 1.84871 1.85237 1.85683 1.64166 1.76523 2.16870 2.10656 1.82276 1.83557 1.88389 1.77192 1.82559 1.72065 1.69989 2.07579 1.85511 2.15136 1.77617 1.78443 1.76281 1.90415 1.67488 1.83740 1.83662 1.93574 1.62926 1.66063 1.72479 1.83249 2.91028 2.90303 2.97823 2.98519 3.08672 2.95284 2.99770 3.00729 3.04317 3.12101 3.00508 3.21627 3.22074 3.22468 3.31989 3.27343 3.00050 -1.32308 0.38711 3.02784 -1.54516 0.44879 2.15898 0.54485 2.45459 2.55451 -1.81894 -1.12747 0.78227 -2.67486 1.77103 1.38932 -0.44797 -0.43063 -2.26792 2.47192 0.72769 0.56064 -1.18359 1.11562 3.13449 -1.34886 3.06626 -1.19805 0.60179 1.41996 -0.52250 -3.02476 1.31597 1.66689 -2.75015 -0.54683 1.31931 -2.34843 -0.48228 2.63457 -1.25308 0.57531 -1.38551 -3.06087 0.47141 -1.20396 -0.11388 1.64152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.009996 0.001768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.885591e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.1288664990 21 21 21 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) -0.0182430118 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987721 0.000000 0.965081 1.563676 0.000000 4.546753 4.087501 5.391605 0.000000 4.305631 4.231048 5.248893 3.384270 0.000000 4.998735 4.798380 5.926614 3.734948 0.965083 0.000000 2.839050 3.008303 3.505061 5.036747 2.794460 3.214786 0.000000 1.876400 2.182143 2.549325 4.785741 3.175204 3.757231 0.976847 0.000000 3.970704 3.762088 4.934074 2.418609 0.981986 1.546540 3.122808 3.249471 0.000000 3.171861 3.253741 3.996964 4.354301 1.815316 2.304605 0.981833 1.549816 2.229942 0.000000 3.664651 3.233645 4.547196 0.965157 2.770219 3.236955 4.100890 3.822141 1.797894 3.470112 0.000000 3.215433 2.995984 4.065178 1.561383 3.080029 3.762237 4.106718 3.657442 2.218955 3.555160 0.986148 0.000000 2.757786 3.037842 3.393242 3.255966 4.075188 4.949229 4.366594 3.671766 3.493018 4.054842 2.744842 1.772157 0.000000 3.210882 3.659001 3.863342 3.702223 3.905328 4.841682 4.342195 3.754899 3.506325 3.964955 3.198258 2.277812 0.965268 0.000000 1.791671 2.206333 2.428767 3.656365 4.033277 4.888184 3.708868 2.899334 3.534919 3.590704 2.945432 2.114155 0.982721 1.548256 0.000000 3.963725 3.398135 4.478323 5.175633 3.990780 3.857362 2.763145 3.033658 3.953983 3.012499 4.405658 4.873992 5.771068 6.129933 5.130039 0.000000 4.258388 3.732549 4.585470 6.033967 4.878454 4.770108 3.227854 3.434739 4.871297 3.697961 5.249341 5.647973 6.388153 6.771920 5.654697 0.964996 0.000000 3.417365 3.065939 3.990306 5.067366 3.428821 3.451205 1.788391 2.162014 3.526612 2.149429 4.205243 4.532261 5.241117 5.485931 4.569765 0.985514 1.549861 0.000000 2.745797 1.776337 3.274646 3.479263 4.253287 4.526349 3.726800 3.264580 3.611497 3.736687 2.811287 3.092913 3.968557 4.682995 3.451102 2.811482 3.289037 2.978595 0.000000 2.933264 2.103364 3.650759 2.510814 3.612637 3.922283 3.724868 3.324916 2.841906 3.484524 1.849961 2.256206 3.446076 4.126740 3.133829 3.188006 3.865491 3.233830 0.978340 0.000000 3.028533 2.156573 3.577572 3.942331 4.004024 4.134168 3.244868 2.997628 3.539550 3.323843 3.214047 3.619163 4.556996 5.143322 3.977085 1.840516 2.363718 2.137355 0.980227 1.553734 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4361,-1.7916,-.9344;-.0951,-1.7439,-.0087;-.3738,-2.7172,-1.2003;-1.87,1.2715,2.1044;.008,2.4632,-.4464;.6867,2.9904,-.0073;1.302,.3219,-1.6911;.6912,-.4296,-1.5631;-.4578,1.9898,.2769;.8305,1.0925,-1.3067;-1.3402,.8907,1.3931;-1.9754,.4511,.7801;-2.8155,-.4752,-.4756;-3.0092,.1076,-1.2203;-2.034,-1.0013,-.7551;2.8554,-.1515,.5445;3.5072,-.8389,.3605;2.4005,.0106,-.3146;.4841,-1.2388,1.5928;-.1133,-.4672,1.6629;1.3509,-.8653,1.3284; 1.3257992 0.9664355 0.8658323 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= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361013447737 -535.361013448 1 5.335111474521e+02 -2.046050222047e+03 5.870588323371e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.96D+01 1.41D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D+00 1.57D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.18D-02 1.25D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.02D-05 6.13D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.19D-08 1.96D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.67D-11 5.96D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.52D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.315 -0.595 75.543 0.908 1.272 74.653 71.514 -0.945 70.636 0.657 1.520 69.318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2047.600S Mon Apr 24 18:03:41 2023 -19.13074 -19.13011 -19.12560 -19.12348 -19.12131 -19.11403 -19.11308 -1.02885 -1.01908 -1.01542 -1.00957 -1.00671 -0.99691 -0.99144 -0.54801 -0.53955 -0.53148 -0.53038 -0.52690 -0.52291 -0.51950 -0.43501 -0.42476 -0.41178 -0.39486 -0.39336 -0.39091 -0.37177 -0.33095 -0.32941 -0.32544 -0.32276 -0.32207 -0.31641 -0.31352 0.00730 0.04539 0.04923 0.06304 0.07708 0.09482 0.10751 0.11412 0.11599 0.13623 0.14140 0.15050 0.15246 0.16136 0.16302 0.16921 0.17681 0.18888 0.19748 0.20692 0.20878 0.22244 0.22536 0.23615 0.23740 0.24331 0.26041 0.26269 0.26877 0.27089 0.27459 0.27774 0.28378 0.28934 0.32733 0.35195 0.37827 0.38793 0.41723 0.45105 0.46921 0.48991 0.50590 0.51741 0.52650 0.54904 0.55978 0.56560 0.56958 0.57680 0.59140 0.60399 0.62578 0.64707 0.66193 0.66775 0.91858 0.94186 0.95314 0.96740 0.97449 0.99592 1.01146 1.02454 1.03242 1.04459 1.04608 1.04863 1.05756 1.07687 1.08158 1.08554 1.09668 1.10714 1.11830 1.12527 1.14848 1.20821 1.24905 1.26110 1.26640 1.27626 1.28906 1.30210 1.30895 1.33314 1.34998 1.35486 1.36824 1.39007 1.40824 1.42776 1.43248 1.43702 1.46683 1.47556 1.51801 1.53938 1.55225 1.57865 1.60835 1.62370 1.63962 1.66261 1.67943 1.70849 1.74550 1.76668 1.77411 1.77870 1.82409 1.84041 2.01291 2.03105 2.03294 2.04310 2.05238 2.23745 2.24613 2.28355 2.30408 2.31238 2.34869 2.36927 2.40310 2.44613 2.55595 2.56636 2.57802 2.59337 2.60760 2.67565 2.70724 2.71583 2.72862 2.74170 2.76619 2.78241 2.81208 2.81599 3.06197 3.06871 3.07958 3.09164 3.10024 3.11444 3.12342 3.13491 3.13915 3.14633 3.16271 3.16999 3.19250 3.20663 3.28646 3.30926 3.31495 3.32006 3.32282 3.34842 3.37397 3.68632 3.70320 3.71032 3.72566 3.73193 3.73268 3.75597 3.89651 3.90546 3.91501 3.93046 3.93554 3.94053 3.95034 5.00331 5.00894 5.01460 5.03295 5.04019 5.05708 5.06944 5.33355 5.37640 5.38687 5.42033 5.44751 5.47697 5.49168 5.63797 5.65408 5.66175 5.67345 5.68123 5.72896 5.73250 49.87034 49.87816 49.89752 49.90587 49.92792 49.93395 49.96749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.724132 0.377094 0.340119 0.344016 -0.709907 0.309888 -0.780662 0.376709 0.393153 0.404994 -0.739303 0.408708 -0.705442 0.311517 0.395919 -0.742785 0.320852 0.405305 -0.750483 0.369652 0.394788 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.006919 -0.006865 0.001041 0.013421 0.001993 -0.016628 0.013956 -0.00000 -7.57109747e-01 -1.70856905e-01 1.77061111e-01 7.73152078e+01 -5.95116980e-01 7.55429966e+01 9.07853088e-01 1.27165366e+00 7.46534140e+01 -17.7305 -7.9494 -0.0012 0.0005 0.0010 5.8465 32.6240 40.4274 48.3741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6064 40.0521 48.2610 58.7774 75.7950 90.1898 174.2155 184.3498 191.2789 199.0691 204.6121 208.6862 220.0235 222.8939 226.9444 234.9965 243.0617 274.5155 285.3930 292.7863 384.3322 403.3615 418.2530 420.2118 481.1480 543.6207 547.5509 569.1180 674.6949 704.1972 708.0962 750.7796 766.0954 784.9224 832.9554 899.0482 1593.3235 1602.7285 1617.2160 1618.9897 1624.9659 1635.0894 1644.4568 3318.1875 3357.1581 3363.1681 3439.1617 3455.8825 3479.9424 3493.1569 3546.2677 3574.7279 3827.3213 3828.7092 3828.7631 3830.4522 3832.4289 4.8862 5.1793 5.0055 6.2133 7.0192 7.5599 3.7213 3.4984 6.0848 6.3965 3.1154 4.1256 2.6855 1.9844 3.9195 2.8463 1.4019 1.1969 1.3567 1.1965 1.0431 1.0729 1.0534 1.0877 1.1033 1.0406 1.0413 1.0457 1.0436 1.0557 1.0405 1.0482 1.0467 1.0376 1.0332 1.0284 1.0757 1.0739 1.0711 1.0727 1.0709 1.0691 1.0693 1.0655 1.0658 1.0650 1.0632 1.0639 1.0629 1.0565 1.0773 1.0708 1.0669 1.0673 1.0669 1.0672 1.0673 0.0027 0.0049 0.0069 0.0126 0.0238 0.0362 0.0665 0.0701 0.1312 0.1493 0.0768 0.1059 0.0766 0.0581 0.1189 0.0926 0.0488 0.0531 0.0651 0.0604 0.0908 0.1028 0.1086 0.1132 0.1505 0.1812 0.1839 0.1996 0.2799 0.3084 0.3074 0.3481 0.3619 0.3766 0.4223 0.4898 1.6090 1.6253 1.6504 1.6566 1.6660 1.6840 1.7038 6.9123 7.0775 7.0971 7.4089 7.4861 7.5840 7.5956 7.9827 8.0624 9.2082 9.2179 9.2150 9.2260 9.2359 13.6295 4.5769 5.9390 8.0586 1.4338 4.9739 21.9623 13.6678 42.2123 74.6116 97.2129 8.9784 138.8510 49.5848 21.0892 49.4069 169.0924 242.9645 201.2313 131.1369 26.1141 178.0535 131.1102 184.2000 290.1636 40.0149 152.4290 65.1688 487.8066 346.1318 264.5792 433.5523 199.9260 114.5805 105.6609 37.8671 156.6306 140.1357 121.9811 152.6211 42.4130 117.4514 105.8580 370.1466 1115.0183 1507.1880 1679.6138 718.0132 697.8509 738.8324 931.3868 821.2507 147.1777 93.9188 134.8500 130.8385 134.2267 0.03 -0.12 0.13 0.02 -0.03 0.13 0.07 -0.14 0.21 -0.18 -0.03 -0.08 0.18 0.02 0.24 0.38 -0.33 0.36 -0.17 -0.02 -0.08 -0.15 -0.03 0.00 0.06 -0.02 0.13 -0.11 -0.03 0.02 -0.11 -0.02 -0.03 -0.05 -0.02 -0.10 0.05 0.01 -0.19 0.18 0.01 -0.22 0.05 -0.05 -0.08 -0.02 0.04 -0.16 -0.06 0.00 -0.14 -0.06 -0.00 -0.14 0.04 0.12 0.08 -0.00 0.09 0.03 0.01 0.14 -0.01 0.05 -0.10 0.08 0.03 -0.13 0.08 -0.00 -0.10 0.06 0.10 -0.09 0.09 -0.21 0.04 -0.10 -0.26 0.21 -0.24 -0.14 0.00 0.04 -0.11 -0.01 0.06 -0.06 0.06 0.01 -0.16 0.01 0.00 0.13 -0.05 0.08 0.14 0.03 0.01 0.20 0.24 -0.17 0.42 0.33 -0.16 0.15 0.13 -0.08 -0.07 -0.01 -0.01 -0.03 0.04 -0.08 -0.11 0.01 0.01 0.04 -0.13 0.09 0.03 -0.14 0.09 0.02 -0.12 0.05 -0.08 -0.03 -0.05 -0.04 -0.05 -0.06 -0.17 -0.04 -0.05 0.10 -0.02 0.08 0.13 -0.14 0.01 0.23 -0.25 -0.02 0.01 -0.13 -0.11 0.02 -0.13 -0.08 0.13 -0.11 0.03 0.01 -0.13 -0.11 0.07 -0.05 0.07 0.03 0.01 0.06 -0.00 0.10 0.02 0.03 0.14 0.04 -0.03 0.07 0.01 -0.13 0.35 0.11 0.13 0.57 0.23 -0.07 0.16 0.05 -0.00 -0.11 -0.07 -0.04 -0.14 -0.00 -0.03 -0.02 -0.02 0.05 -0.10 -0.03 0.02 -0.16 -0.02 0.13 -0.07 -0.12 0.20 0.06 -0.15 0.14 0.30 -0.01 0.30 0.04 0.05 -0.15 0.07 0.02 -0.17 0.09 0.05 0.11 0.22 -0.08 -0.10 0.12 -0.01 0.18 0.08 -0.17 0.17 0.02 -0.11 0.06 -0.17 0.11 -0.10 -0.29 0.07 0.03 -0.17 0.06 -0.20 0.01 0.06 -0.08 0.13 0.00 -0.19 0.04 0.06 -0.09 -0.17 0.03 -0.06 -0.14 -0.02 -0.08 -0.19 0.04 -0.24 -0.05 0.08 -0.10 -0.09 0.03 -0.19 -0.02 -0.00 0.17 -0.18 -0.11 -0.00 0.15 -0.01 -0.01 0.10 0.05 -0.06 -0.06 0.26 -0.11 -0.02 0.25 -0.00 0.06 -0.07 -0.03 -0.00 0.17 0.09 -0.13 -0.19 0.02 -0.06 -0.16 -0.22 0.03 -0.12 -0.12 0.04 -0.14 -0.24 -0.03 -0.05 0.24 0.10 0.04 0.29 0.17 -0.02 0.12 0.05 0.09 0.18 -0.04 -0.06 0.17 -0.04 -0.12 0.19 -0.04 -0.04 0.03 0.32 0.16 0.03 0.13 0.17 0.07 0.38 -0.03 0.15 -0.08 -0.12 0.04 -0.04 -0.06 -0.02 -0.01 0.01 0.07 0.08 -0.19 0.04 0.12 -0.06 0.07 -0.14 -0.11 0.13 0.11 -0.19 0.09 -0.20 -0.10 0.01 -0.12 -0.07 -0.20 -0.02 -0.09 -0.17 0.02 -0.06 -0.10 0.09 -0.04 -0.14 -0.03 -0.03 -0.08 0.03 -0.04 -0.08 0.01 -0.05 0.10 -0.13 0.32 0.05 -0.16 0.23 0.05 -0.09 0.17 -0.12 -0.20 0.09 -0.05 0.03 0.05 -0.38 -0.31 0.43 0.12 -0.16 0.06 0.00 0.01 0.02 -0.18 0.23 0.03 0.14 0.21 -0.15 0.17 0.19 -0.22 0.03 -0.02 0.02 0.12 0.16 -0.06 0.07 -0.09 -0.02 0.03 -0.05 -0.01 -0.02 0.01 0.01 0.08 0.01 -0.02 -0.04 -0.07 0.07 -0.04 -0.03 0.07 -0.12 -0.12 0.12 0.08 0.05 0.03 -0.02 0.08 -0.04 -0.02 0.08 -0.06 -0.01 0.07 -0.04 0.05 0.08 -0.01 0.00 0.15 0.02 0.23 0.10 -0.01 0.27 -0.54 0.28 -0.02 0.07 0.00 0.09 -0.03 -0.04 -0.06 -0.12 -0.00 -0.07 -0.11 0.06 0.05 0.03 0.01 -0.04 -0.10 -0.05 0.14 -0.20 0.01 0.07 -0.12 0.02 0.02 0.00 0.01 0.01 0.05 0.05 0.01 0.01 -0.04 -0.03 -0.02 0.05 -0.19 -0.19 0.13 -0.02 -0.06 0.04 -0.12 0.21 -0.07 -0.13 0.23 -0.17 -0.08 0.18 -0.00 0.02 -0.04 0.01 0.02 -0.04 0.01 -0.00 -0.04 0.02 -0.18 -0.19 0.32 -0.01 0.35 -0.05 0.19 0.09 -0.05 0.06 -0.15 -0.24 0.06 -0.13 -0.10 0.02 0.32 -0.06 0.09 -0.12 -0.31 -0.14 0.01 0.24 -0.09 0.02 0.20 -0.10 -0.05 -0.08 0.01 0.01 -0.07 -0.05 -0.01 -0.01 0.13 -0.01 0.08 0.17 0.01 0.15 0.19 -0.07 0.05 0.01 -0.10 0.01 0.01 -0.11 0.08 0.01 -0.06 0.06 0.05 -0.15 -0.20 -0.09 -0.20 -0.17 0.11 -0.14 -0.22 0.11 -0.11 -0.03 -0.05 -0.01 0.04 0.07 -0.21 0.08 -0.01 0.04 -0.08 0.05 -0.01 -0.10 -0.06 -0.08 -0.00 -0.05 -0.01 -0.04 0.03 -0.06 -0.11 -0.03 -0.02 -0.09 -0.05 0.13 0.11 -0.20 0.13 0.14 -0.16 0.08 -0.07 0.27 0.09 -0.05 0.14 -0.02 -0.12 0.13 0.05 0.03 -0.22 0.00 0.32 -0.25 0.01 0.03 -0.23 -0.05 0.29 0.04 -0.08 -0.04 -0.02 -0.06 -0.03 0.23 -0.06 -0.08 0.05 -0.22 0.29 0.15 -0.03 -0.09 -0.23 0.57 -0.22 0.05 0.04 0.14 -0.01 0.08 0.09 0.20 0.14 0.04 0.10 0.08 0.13 0.02 -0.01 0.15 0.01 0.05 0.14 -0.13 -0.03 -0.08 -0.07 -0.01 -0.07 -0.12 -0.03 -0.05 -0.06 0.05 -0.14 -0.07 0.05 -0.16 -0.12 0.04 -0.12 -0.05 0.02 0.06 -0.07 0.01 0.02 -0.08 0.03 -0.01 0.14 -0.14 -0.13 0.13 -0.07 -0.14 0.41 -0.12 -0.14 0.07 0.13 -0.03 -0.06 0.01 0.03 0.19 -0.33 0.05 0.00 -0.01 -0.00 0.04 -0.06 -0.05 -0.07 -0.04 -0.01 -0.08 -0.05 -0.02 0.01 0.04 -0.02 -0.04 0.05 0.03 -0.19 0.11 0.02 -0.19 0.16 0.06 -0.27 0.07 -0.05 -0.14 -0.07 0.09 -0.24 -0.18 0.17 -0.05 -0.03 0.05 0.23 0.08 0.02 0.16 0.03 -0.02 0.19 0.14 -0.07 -0.08 -0.00 -0.05 -0.06 -0.04 -0.06 -0.39 -0.05 0.03 -0.10 -0.14 0.02 -0.02 0.10 -0.06 0.46 -0.57 0.01 0.15 -0.02 0.12 0.14 -0.04 -0.05 -0.07 0.03 -0.14 -0.00 -0.03 -0.04 -0.07 -0.08 0.01 -0.04 -0.10 -0.02 0.09 0.01 0.05 0.07 0.05 0.08 0.09 0.02 0.01 -0.10 0.02 -0.11 -0.17 -0.05 -0.12 -0.13 0.04 -0.10 0.04 0.02 0.07 -0.01 -0.02 0.03 -0.00 0.06 -0.04 -0.02 -0.01 -0.03 -0.02 -0.05 -0.03 0.02 0.01 -0.09 -0.05 -0.01 -0.10 -0.03 0.06 0.11 -0.54 0.67 0.17 0.08 -0.13 -0.02 0.00 -0.06 0.01 -0.02 0.02 0.09 0.19 -0.08 -0.01 -0.03 -0.01 -0.08 -0.00 -0.02 -0.10 0.05 0.03 0.05 -0.04 -0.01 0.04 0.01 0.00 -0.01 -0.07 0.00 -0.05 0.13 0.17 0.03 -0.01 -0.09 -0.11 0.03 0.02 0.03 0.02 0.01 -0.02 0.02 0.01 -0.03 0.18 -0.04 0.20 0.10 0.08 0.24 0.37 -0.04 0.26 0.05 0.05 -0.05 -0.06 0.03 0.02 0.14 -0.30 0.11 0.12 -0.01 0.04 0.16 -0.04 0.09 -0.09 -0.06 -0.06 0.05 -0.02 -0.04 -0.02 -0.02 -0.06 -0.09 0.02 -0.02 -0.11 0.11 0.06 -0.05 0.12 0.05 -0.13 0.07 0.09 -0.02 0.01 -0.11 0.27 0.32 -0.22 -0.02 0.04 -0.11 -0.14 -0.10 -0.16 -0.07 -0.05 -0.07 -0.09 -0.15 -0.07 -0.03 0.01 -0.05 -0.08 0.07 -0.03 -0.24 -0.05 0.11 0.22 0.21 0.04 -0.12 -0.01 0.10 0.14 -0.30 0.04 0.07 -0.04 0.01 0.10 -0.08 -0.09 -0.05 -0.05 0.12 -0.03 -0.09 -0.01 0.18 0.11 0.05 0.13 0.10 0.12 -0.05 -0.11 -0.13 -0.02 -0.10 -0.13 0.02 -0.04 -0.06 -0.03 -0.03 -0.04 0.44 0.44 -0.14 -0.01 -0.04 -0.05 -0.05 0.06 0.05 0.07 0.15 0.03 0.01 -0.10 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 0.04 0.00 -0.03 -0.05 -0.25 0.12 0.04 -0.01 -0.05 0.05 -0.02 -0.05 -0.04 0.04 -0.00 -0.05 0.04 -0.01 0.01 0.04 -0.04 -0.03 0.04 0.03 -0.06 -0.04 -0.01 -0.05 -0.06 -0.01 0.02 0.02 0.03 0.03 0.06 0.06 0.00 0.01 0.00 -0.03 -0.08 0.04 0.65 0.61 -0.13 0.03 -0.06 0.02 0.02 0.04 0.02 0.10 0.11 -0.08 0.08 -0.11 0.01 -0.08 -0.02 0.00 -0.04 0.03 -0.02 0.56 0.08 -0.20 -0.09 0.45 -0.30 0.00 0.02 -0.01 -0.01 -0.05 0.09 0.02 0.01 -0.01 -0.03 0.05 0.06 -0.01 -0.09 -0.09 0.06 0.05 -0.04 0.02 -0.05 0.04 0.06 -0.11 0.04 0.01 -0.02 -0.00 0.37 0.25 0.12 -0.07 -0.15 0.03 -0.00 -0.00 -0.00 0.05 0.05 -0.00 0.01 -0.00 -0.01 -0.02 0.02 -0.00 0.01 0.03 0.10 -0.02 0.02 -0.00 0.06 0.00 -0.03 -0.02 0.09 -0.00 -0.36 -0.11 0.25 -0.11 0.58 -0.40 0.03 0.03 -0.03 -0.07 0.11 0.02 -0.04 -0.01 0.02 -0.03 -0.01 -0.03 0.07 -0.07 -0.06 -0.03 -0.00 0.02 0.01 -0.10 0.05 0.02 0.01 -0.04 -0.00 0.03 0.01 -0.35 -0.19 -0.07 0.02 0.11 -0.08 0.00 -0.01 0.01 0.09 0.08 -0.01 -0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.02 0.12 -0.01 0.03 0.01 0.07 0.02 -0.03 0.03 0.00 -0.01 -0.46 -0.08 0.17 0.05 0.05 -0.01 0.02 0.00 -0.00 -0.09 0.09 0.07 -0.03 -0.01 0.01 -0.02 -0.03 -0.04 -0.03 -0.01 -0.04 -0.03 -0.02 0.03 -0.01 0.01 -0.03 -0.05 -0.11 0.10 -0.05 -0.04 0.00 0.56 0.52 0.28 0.03 0.02 0.11 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.08 0.39 -0.01 0.19 -0.09 0.38 -0.29 -0.16 -0.14 -0.01 -0.01 0.02 0.14 0.09 -0.33 0.00 -0.01 0.00 0.05 -0.07 -0.13 0.18 0.15 0.24 -0.10 -0.08 0.02 0.00 0.01 -0.01 0.22 -0.10 -0.17 0.00 -0.01 0.01 -0.04 0.15 0.14 -0.09 -0.04 -0.17 0.00 0.00 0.00 -0.03 -0.01 -0.07 -0.05 0.03 0.04 0.00 -0.02 0.00 0.07 0.01 0.19 0.03 -0.03 0.06 0.02 0.01 -0.00 0.10 -0.15 -0.03 -0.12 0.05 -0.16 -0.06 0.08 -0.11 -0.02 -0.00 0.02 0.18 0.08 -0.38 0.01 0.00 -0.00 0.04 -0.03 -0.02 0.26 0.09 0.26 -0.05 -0.03 -0.02 -0.01 -0.03 -0.01 0.00 0.13 -0.13 -0.03 0.03 0.02 0.36 -0.25 -0.30 -0.05 -0.24 0.42 -0.00 -0.01 0.00 0.02 0.02 -0.04 -0.01 0.03 0.01 -0.00 0.01 0.00 -0.06 -0.02 -0.07 -0.02 0.04 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.06 -0.03 -0.03 -0.01 -0.00 -0.00 0.08 -0.05 -0.09 -0.01 0.02 0.01 -0.03 0.04 -0.01 0.02 0.05 0.05 0.07 -0.01 0.18 0.01 0.00 -0.00 0.05 -0.01 -0.04 -0.00 -0.00 0.00 -0.01 0.03 0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.04 0.17 -0.00 0.68 0.33 -0.43 -0.30 -0.00 -0.01 0.00 -0.11 -0.10 0.06 -0.09 0.13 -0.09 -0.01 0.02 -0.05 0.03 0.40 -0.07 0.16 -0.10 0.37 0.10 -0.07 0.11 0.01 0.00 -0.02 -0.13 -0.05 0.28 -0.01 -0.01 0.01 -0.07 0.02 -0.16 -0.20 -0.06 -0.19 0.01 -0.01 0.05 -0.00 0.00 -0.00 -0.07 0.05 0.04 -0.00 0.03 0.01 0.23 -0.27 -0.29 -0.09 -0.25 0.29 0.00 0.01 -0.01 0.01 -0.01 0.07 -0.03 -0.10 -0.01 0.00 -0.02 0.01 0.03 -0.01 0.10 0.03 -0.01 0.10 -0.02 -0.00 -0.01 0.03 0.17 -0.03 0.17 -0.03 0.14 0.50 0.30 0.20 -0.01 0.01 0.01 0.11 0.08 -0.26 0.00 0.00 0.01 -0.01 -0.01 -0.11 0.24 -0.02 0.15 -0.04 -0.02 -0.00 -0.04 -0.03 -0.04 -0.44 0.16 0.25 0.03 -0.02 -0.01 -0.06 0.07 0.08 0.12 0.15 -0.05 0.00 0.00 -0.00 0.01 0.00 0.03 -0.02 -0.05 -0.01 0.01 -0.01 0.01 -0.04 -0.04 -0.08 0.01 0.02 0.06 -0.01 0.01 -0.01 -0.11 0.02 0.03 0.05 -0.00 0.03 0.07 0.01 0.03 0.02 0.00 -0.01 -0.06 0.04 0.06 -0.01 0.01 -0.01 0.41 -0.30 0.18 -0.11 0.09 -0.03 -0.25 -0.22 0.15 0.01 -0.00 -0.01 -0.05 0.03 0.02 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.01 0.06 0.07 -0.11 0.21 0.29 -0.04 0.02 -0.00 0.00 -0.27 -0.24 0.18 -0.19 0.34 -0.22 -0.00 -0.01 0.01 0.23 0.01 -0.08 -0.03 0.00 -0.03 -0.05 -0.07 -0.00 -0.01 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.01 0.01 -0.27 0.18 -0.21 0.03 -0.06 -0.01 0.11 0.12 -0.14 0.01 0.01 -0.00 0.05 0.03 -0.05 -0.00 -0.01 -0.00 -0.03 0.05 0.05 0.03 0.06 -0.02 0.01 -0.02 0.01 0.09 0.10 -0.15 -0.19 -0.08 0.10 0.02 0.00 -0.02 -0.39 -0.33 0.15 -0.13 0.51 0.23 0.01 -0.00 -0.03 -0.25 0.09 0.06 -0.05 -0.07 0.17 0.04 -0.05 0.06 -0.02 -0.00 0.01 0.05 -0.04 -0.06 -0.01 -0.02 -0.00 -0.18 0.21 0.56 0.18 -0.18 0.02 0.28 0.30 -0.30 -0.01 0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.04 -0.02 -0.03 -0.05 -0.08 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 0.16 0.17 -0.04 0.01 -0.00 0.01 -0.02 -0.04 0.16 -0.09 0.05 -0.25 -0.02 -0.01 -0.01 0.18 0.06 -0.09 -0.04 -0.02 0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.03 0.24 -0.09 0.59 -0.04 0.05 0.01 0.09 0.01 0.10 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.05 0.06 0.02 -0.01 -0.00 -0.02 -0.00 -0.00 0.03 -0.04 -0.08 -0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.03 0.18 0.06 0.68 0.01 -0.01 0.00 -0.17 -0.15 0.08 -0.06 0.04 -0.19 0.11 -0.04 0.08 -0.00 0.00 0.00 0.02 0.02 -0.05 0.00 0.01 -0.00 0.03 -0.02 -0.05 0.04 -0.02 0.02 -0.02 -0.04 0.06 -0.01 0.00 -0.03 -0.05 -0.26 0.21 0.00 0.01 -0.00 -0.01 -0.07 -0.06 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.14 0.05 -0.01 0.01 -0.04 0.21 0.09 0.79 0.03 0.02 0.11 0.01 -0.00 -0.01 -0.10 0.01 0.03 0.00 -0.01 0.03 0.07 0.10 -0.03 -0.00 -0.02 0.00 0.09 -0.05 -0.11 0.00 -0.01 -0.03 -0.19 0.15 0.07 -0.44 0.59 0.12 0.37 0.02 0.38 0.01 -0.02 -0.00 -0.06 0.05 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.01 -0.03 0.01 -0.13 -0.08 0.02 0.05 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 0.01 -0.12 -0.02 -0.02 -0.01 0.25 0.09 -0.11 0.10 -0.01 -0.01 -0.08 -0.07 -0.04 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.00 -0.01 0.01 -0.04 0.03 -0.02 -0.10 0.11 0.01 -0.07 0.06 -0.20 0.01 -0.01 -0.00 0.02 0.14 -0.12 -0.03 -0.02 -0.00 0.03 -0.01 -0.01 0.47 0.53 0.33 -0.01 -0.00 -0.00 -0.00 -0.01 0.05 0.20 0.18 -0.08 -0.02 0.00 0.00 0.12 0.08 0.25 0.00 -0.09 -0.08 -0.00 -0.00 -0.00 0.04 0.02 -0.02 0.03 -0.00 0.01 -0.06 -0.09 0.01 -0.02 0.03 -0.02 0.01 -0.06 0.04 -0.01 -0.01 -0.03 -0.02 0.01 -0.03 0.34 -0.42 -0.07 0.33 -0.14 0.67 -0.00 0.01 0.01 0.03 0.11 -0.10 -0.01 -0.01 0.00 0.02 0.01 0.01 0.13 0.15 0.09 -0.00 0.00 0.01 -0.04 0.00 -0.13 0.00 0.08 0.02 -0.00 0.00 0.00 0.02 0.01 0.04 -0.02 -0.02 -0.08 0.01 -0.00 -0.01 -0.46 -0.06 0.17 0.06 -0.00 0.01 -0.01 -0.04 0.02 0.00 -0.00 -0.00 -0.04 -0.01 0.07 0.00 0.02 -0.00 0.10 -0.05 0.06 -0.02 -0.02 -0.03 -0.10 -0.00 -0.09 0.00 -0.02 0.01 -0.05 0.56 -0.34 -0.01 -0.02 0.01 0.07 0.07 0.05 0.09 0.10 0.05 0.01 0.01 0.00 0.02 0.01 0.01 -0.33 -0.34 0.11 0.01 0.00 -0.01 -0.00 -0.01 0.06 0.00 0.02 -0.01 0.00 0.00 0.01 0.19 -0.03 -0.05 -0.10 0.03 -0.09 0.10 -0.00 0.08 -0.00 -0.00 -0.00 -0.01 -0.02 0.04 -0.00 -0.01 0.01 -0.09 0.04 -0.14 -0.03 0.02 -0.01 0.02 0.00 0.01 -0.01 -0.02 0.01 -0.10 0.50 -0.27 0.02 -0.01 0.00 -0.01 0.11 0.10 -0.26 -0.29 -0.23 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.30 0.30 -0.11 -0.01 0.00 -0.01 0.12 0.08 0.28 0.07 -0.06 0.17 -0.02 -0.00 0.01 0.58 0.09 -0.22 -0.06 -0.00 0.00 0.03 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.14 -0.06 0.26 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.00 -0.00 0.00 -0.02 0.10 -0.05 0.01 -0.00 -0.00 -0.03 0.04 0.04 -0.11 -0.12 -0.09 0.02 0.01 0.01 0.00 0.01 -0.02 -0.31 -0.31 0.11 -0.01 0.00 0.02 0.05 0.04 0.15 -0.11 -0.09 -0.46 0.02 -0.05 0.03 -0.10 0.65 0.03 -0.20 0.11 -0.47 0.12 0.06 0.06 -0.00 -0.00 -0.00 -0.01 -0.01 0.04 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.02 0.03 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.14 -0.06 -0.11 -0.02 -0.00 0.03 0.23 -0.13 -0.16 0.00 0.17 -0.31 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.05 -0.02 0.04 -0.01 -0.01 0.02 -0.01 0.06 -0.32 -0.02 0.10 -0.06 0.23 0.41 0.18 0.21 -0.00 -0.00 -0.02 -0.06 -0.07 0.18 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.13 0.11 0.16 0.00 0.00 -0.00 -0.05 -0.00 0.01 0.46 -0.19 -0.36 -0.01 -0.00 0.02 0.14 -0.07 -0.09 0.02 0.13 -0.17 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.08 0.06 -0.01 -0.04 0.10 0.01 0.01 -0.02 0.01 -0.07 0.25 0.02 -0.07 0.04 -0.18 0.12 0.06 0.06 -0.01 -0.00 -0.03 -0.09 -0.10 0.26 0.00 0.00 -0.00 -0.03 0.03 0.03 0.21 0.16 0.24 -0.04 -0.03 0.01 -0.02 -0.00 0.00 0.14 -0.07 -0.10 0.02 0.00 -0.05 -0.37 0.20 0.25 0.02 -0.27 0.53 -0.00 0.00 0.00 -0.01 0.00 -0.03 0.02 -0.02 -0.01 -0.00 -0.01 0.00 0.05 0.04 -0.04 -0.03 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 -0.00 -0.00 -0.01 -0.04 -0.04 0.10 0.01 -0.00 -0.01 -0.06 0.05 0.04 0.08 0.06 0.09 -0.04 -0.06 0.06 0.00 0.00 -0.00 -0.04 0.01 0.04 -0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.03 0.02 -0.03 -0.05 0.17 0.00 0.58 -0.43 0.52 0.32 0.00 0.01 -0.00 -0.07 -0.06 0.02 0.04 -0.09 -0.01 -0.00 0.00 -0.00 0.02 -0.07 -0.01 0.02 -0.01 0.05 -0.18 -0.07 -0.11 -0.01 -0.01 -0.05 -0.16 -0.17 0.43 0.01 0.00 -0.00 -0.04 0.04 0.03 0.36 0.27 0.39 -0.06 -0.04 -0.00 0.02 -0.00 -0.01 -0.23 0.07 0.20 -0.01 -0.00 0.02 0.13 -0.07 -0.09 -0.02 0.09 -0.20 -0.00 0.01 0.01 -0.05 -0.01 -0.13 0.11 -0.12 -0.08 0.00 0.02 -0.00 -0.17 -0.14 0.06 0.10 -0.22 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.00 0.01 -0.01 0.03 -0.16 -0.07 -0.09 -0.00 -0.00 -0.01 -0.04 -0.05 0.12 -0.00 -0.00 0.00 0.03 -0.03 -0.02 0.10 0.07 0.11 0.05 0.03 -0.01 0.02 -0.00 -0.00 -0.19 0.08 0.15 -0.00 -0.00 0.01 0.06 -0.03 -0.04 -0.01 0.03 -0.09 0.00 -0.01 -0.00 0.03 0.01 0.03 -0.04 0.03 0.03 -0.01 -0.06 0.01 0.49 0.38 -0.15 -0.26 0.59 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.00 0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.04 0.05 -0.06 -0.00 0.03 0.44 -0.41 -0.29 0.04 0.06 0.07 0.56 0.42 -0.15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 0.05 -0.04 0.04 0.03 0.00 0.01 -0.00 -0.06 -0.05 0.02 0.03 -0.07 -0.00 -0.02 0.00 -0.05 0.31 0.04 0.84 0.00 -0.07 -0.03 -0.01 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.06 0.01 -0.02 -0.02 0.03 -0.02 0.03 0.02 0.01 0.01 0.01 -0.15 -0.10 -0.14 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.17 -0.12 -0.06 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.07 0.03 -0.14 -0.00 -0.01 0.00 -0.09 0.11 0.01 0.16 0.06 -0.05 -0.01 0.00 -0.01 0.08 0.01 0.23 -0.00 -0.02 -0.01 0.03 -0.04 -0.07 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.05 0.01 0.11 0.11 -0.16 0.00 -0.00 -0.00 -0.04 -0.02 -0.03 0.57 0.40 0.55 0.01 -0.01 -0.00 0.01 -0.02 0.03 -0.17 0.11 0.06 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.09 0.04 -0.17 -0.01 0.00 0.00 0.03 -0.04 -0.01 0.07 0.03 -0.02 -0.00 0.00 -0.01 0.08 0.01 0.22 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.06 0.09 -0.01 0.06 0.06 -0.09 0.14 -0.24 -0.11 -0.01 -0.00 -0.00 0.08 0.06 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.02 0.01 -0.05 -0.06 0.05 -0.00 0.41 -0.16 0.77 0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.11 -0.05 0.03 -0.00 0.00 -0.01 0.04 0.01 0.10 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.02 0.02 -0.03 0.06 0.05 0.03 0.02 -0.03 -0.01 -0.03 -0.06 0.00 -0.34 -0.34 0.50 -0.28 0.48 0.22 -0.01 -0.01 -0.01 0.10 0.07 0.10 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.14 0.10 0.05 -0.01 0.00 -0.01 -0.02 0.02 -0.00 0.12 -0.05 0.22 0.00 0.01 -0.00 0.08 -0.10 -0.01 -0.08 -0.03 0.02 0.00 0.00 0.01 -0.04 -0.01 -0.11 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.06 0.06 -0.01 -0.01 -0.01 0.02 -0.08 0.13 0.06 -0.01 -0.01 -0.01 0.17 0.12 0.17 -0.04 0.03 0.02 -0.04 0.06 -0.05 0.72 -0.50 -0.25 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.08 -0.09 -0.01 -0.10 -0.04 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.03 -0.04 -0.03 -0.01 0.02 -0.03 -0.02 -0.07 -0.11 0.01 0.31 0.31 -0.46 -0.33 0.56 0.26 0.00 0.00 0.00 -0.08 -0.06 -0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 0.02 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.08 -0.03 0.14 0.01 -0.00 -0.00 -0.09 0.11 0.01 -0.10 -0.04 0.03 0.00 -0.00 0.01 -0.07 -0.02 -0.18 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 0.04 0.05 -0.01 -0.02 -0.02 0.03 -0.05 0.09 0.04 -0.00 -0.00 -0.00 0.04 0.03 0.04 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.06 -0.04 -0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.09 -0.04 0.17 -0.04 -0.03 0.01 -0.20 0.22 0.03 0.81 0.32 -0.23 0.00 -0.00 0.00 -0.02 -0.01 -0.06 0.00 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 0.03 0.04 -0.00 -0.08 -0.08 0.12 0.02 -0.03 -0.01 -0.01 -0.00 -0.01 0.09 0.06 0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.06 0.05 -0.04 -0.01 -0.57 0.72 0.08 -0.27 -0.13 0.08 -0.00 -0.00 -0.01 0.03 0.00 0.10 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.60 0.76 -0.11 0.02 0.02 -0.03 -0.08 0.09 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.08 0.06 0.03 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.08 -0.00 0.00 -0.00 0.02 -0.03 -0.00 -0.02 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.23 -0.07 -0.08 0.06 0.12 0.00 0.00 0.00 -0.05 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.04 -0.04 0.21 -0.58 0.72 0.06 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.01 0.11 -0.08 -0.15 -0.04 -0.03 -0.02 0.67 0.52 0.41 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.07 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.06 0.07 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.15 0.16 0.04 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.02 0.02 0.03 0.01 0.01 0.00 -0.16 -0.12 -0.10 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.04 -0.04 -0.01 -0.66 0.69 0.16 -0.02 -0.01 -0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 0.00 -0.06 -0.02 0.02 -0.02 0.06 -0.05 0.92 0.28 -0.03 0.03 0.05 -0.00 -0.00 -0.00 0.03 0.02 0.02 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.05 -0.14 0.18 0.03 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.51 0.39 0.72 -0.01 -0.01 -0.00 0.15 0.12 0.09 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.03 0.00 -0.00 -0.00 0.03 -0.03 -0.05 0.06 0.02 0.03 0.00 -0.01 0.01 -0.03 0.09 -0.12 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 0.00 -0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1361.24775 1867.42014 2084.40037 0.99983 -0.01852 -9.5E-4 0.01854 0.99715 0.07312 -4.0E-4 -0.07313 0.99732 asymmetric 1 0.06363 0.04638 0.04155 1.32580 0.96644 0.86583 448043.3 44.04 57.63 69.44 84.57 109.05 129.76 250.66 265.24 275.21 286.42 294.39 300.25 316.56 320.69 326.52 338.11 349.71 394.97 410.62 421.25 552.97 580.35 601.77 604.59 692.26 782.15 787.80 818.83 970.74 1013.18 1018.79 1080.20 1102.24 1129.33 1198.44 1293.53 2292.44 2305.97 2326.81 2329.37 2337.96 2352.53 2366.01 4774.13 4830.20 4838.85 4948.19 4972.24 5006.86 5025.87 5102.29 5143.24 5506.66 5508.66 5508.74 5511.17 5514.01 0.170651 0.188500 0.189444 0.125890 -535.190363 -535.172513 -535.171569 -535.235123 118.286 59.564 133.761 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.050 116.508 53.602 63.302 1 0.594 1.984 5.790 2 0.594 1.981 5.257 3 0.595 1.978 4.887 4 0.596 1.974 4.498 5 0.599 1.965 3.997 6 0.602 1.956 3.656 7 0.627 1.874 2.390 8 0.631 1.861 2.284 9 0.634 1.852 2.215 10 0.637 1.841 2.142 11 0.640 1.833 2.091 12 0.642 1.827 2.055 13 0.647 1.811 1.959 14 0.649 1.806 1.935 15 0.651 1.800 1.903 16 0.655 1.787 1.840 17 0.659 1.774 1.780 18 0.677 1.720 1.568 19 0.683 1.701 1.501 20 0.688 1.687 1.458 21 0.753 1.504 1.022 22 0.769 1.463 0.950 23 0.781 1.431 0.898 24 0.783 1.426 0.891 25 0.837 1.292 0.707 26 0.899 1.154 0.558 27 0.903 1.145 0.549 28 0.925 1.098 0.506 0.124358e-57 -57.905325 -133.331939 0.387677e+21 20.588470 47.406704 0.271242e-71 -71.566643 -164.788285 1 0.676449e+01 0.830235 1.911686 2 0.516583e+01 0.713140 1.642065 3 0.428414e+01 0.631864 1.454920 4 0.351379e+01 0.545776 1.256697 5 0.271883e+01 0.434383 1.000203 6 0.227961e+01 0.357861 0.824006 7 0.115515e+01 0.062639 0.144232 8 0.108785e+01 0.036571 0.084207 9 0.104584e+01 0.019464 0.044819 10 0.100199e+01 0.000865 0.001991 11 0.972767e+00 -0.011991 -0.027610 12 0.952244e+00 -0.021252 -0.048934 13 0.899002e+00 -0.046239 -0.106470 14 0.886351e+00 -0.052394 -0.120642 15 0.869023e+00 -0.060969 -0.140386 16 0.836283e+00 -0.077647 -0.178788 17 0.805580e+00 -0.093892 -0.216193 18 0.702377e+00 -0.153430 -0.353285 19 0.671742e+00 -0.172798 -0.397881 20 0.652153e+00 -0.185651 -0.427476 21 0.469010e+00 -0.328818 -0.757131 22 0.440787e+00 -0.355771 -0.819194 23 0.420375e+00 -0.376363 -0.866607 24 0.417791e+00 -0.379041 -0.872774 25 0.347256e+00 -0.459350 -1.057693 26 0.290444e+00 -0.536937 -1.236343 27 0.287281e+00 -0.541693 -1.247295 28 0.270663e+00 -0.567571 -1.306881 0.845575e+07 6.927152 15.950357 1 0.728294e+01 0.862307 1.985535 2 0.568997e+01 0.755110 1.738705 3 0.481322e+01 0.682436 1.571366 4 0.404919e+01 0.607368 1.398517 5 0.326443e+01 0.513807 1.183084 6 0.283380e+01 0.452370 1.041620 7 0.175872e+01 0.245197 0.564586 8 0.169726e+01 0.229748 0.529014 9 0.165921e+01 0.219902 0.506344 10 0.161982e+01 0.209466 0.482313 11 0.159374e+01 0.202419 0.466086 12 0.157553e+01 0.197427 0.454593 13 0.152869e+01 0.184320 0.424412 14 0.151765e+01 0.181173 0.417165 15 0.150260e+01 0.176843 0.407195 16 0.147436e+01 0.168602 0.388221 17 0.144813e+01 0.160809 0.370276 18 0.136217e+01 0.134231 0.309078 19 0.133740e+01 0.126261 0.290727 20 0.132177e+01 0.121155 0.278971 21 0.118554e+01 0.073918 0.170202 22 0.116655e+01 0.066905 0.154053 23 0.115323e+01 0.061918 0.142571 24 0.115157e+01 0.061292 0.141130 25 0.110876e+01 0.044837 0.103241 26 0.107824e+01 0.032714 0.075327 27 0.107665e+01 0.032076 0.073858 28 0.106856e+01 0.028798 0.066310 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.823997e+06 5.915926 13.621923 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9244 -0.4343 0.4500 2.0235 -46.8923 -39.8690 -53.5062 -7.6706 -0.1041 13.4450 -0.1365 6.8868 -6.7503 -7.6706 -0.1041 13.4450 16.6976 -15.3819 11.4496 12.6779 0.7410 -1.4749 -34.6781 7.8496 -2.6005 -4.4060 -852.5185 -443.3238 -444.4990 -146.2972 2.4217 41.6425 91.1915 0.9948 59.2281 -213.5481 -195.5347 -159.9402 2.8322 -11.1809 -18.2774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610134 8.619E-9 1.257E-5 0.1706507 0.1885002 -535.1725133 -535.1715691 -535.2351235 4.7755672,-5.2539544,0.4783872,-10.5774558,3.8510938,-2.4748136 C01 [X(H14O7)] 0.5805868 0.14546 -0.5248983 -1.0773244 -0.0443022 0.00352 -0.0764993 -0.8142212 -0.0715632 0.0068355 -0.025264 -1.1737611 0.5476678 0.1247142 0.2657906 0.1125375 0.3798508 0.1609488 0.2533724 0.1753985 0.9132775 0.4018772 0.0146003 -0.0139062 0.0543798 0.2961735 0.03052 -0.0050576 -0.0237827 0.3951442 0.307562 0.0067328 0.0080398 0.0090847 0.4161109 -0.0013414 0.0745188 -0.0013474 0.3718229 -1.1030616 0.0325665 0.0902816 0.0380183 -1.0392465 0.1591694 0.0419963 0.1374227 -0.6912197 0.3896763 -0.0255297 -0.0608104 -0.039484 0.4113601 -0.0401779 -0.0190054 0.0008664 0.2880704 -0.9355858 0.0895742 -0.1044588 0.0664642 -1.1608779 -0.0368901 -0.108565 -0.0476711 -1.1268664 0.3789831 0.0822241 -0.0325462 0.128353 0.6430753 -0.1977483 -0.0674033 -0.1810913 0.5843772 0.6110091 0.2483693 -0.1389685 0.2465667 0.7223426 -0.1463952 -0.1567787 -0.156309 0.4034744 0.7462144 -0.2283238 0.1469646 -0.2534213 0.5590773 -0.0606161 0.194174 -0.078319 0.4434807 -0.8421627 -0.0200866 -0.0608249 -0.0194611 -1.101331 0.0206868 -0.1085422 0.0212706 -1.1000796 0.3903729 0.0006625 0.2438037 0.0033076 0.4193457 0.0130761 0.2145892 0.0017222 1.0116627 -0.925184 0.2311822 0.0195031 0.1938587 -0.78153 -0.0131372 0.0108214 0.0102281 -1.1534682 0.3432507 -0.0816497 -0.0316016 -0.0238292 0.3325683 -0.0282729 -0.0107841 -0.0294296 0.4254266 0.7524744 -0.2604459 -0.1711551 -0.2904801 0.5223416 0.0873729 -0.1690305 0.0762925 0.4768343 -0.7838412 -0.1595776 0.169876 -0.1158282 -1.011835 -0.0912032 0.1866513 -0.1076414 -1.1003709 0.2879136 0.0615816 -0.0221237 0.0148998 0.3900115 -0.0204366 -0.0619203 -0.0008512 0.4032046 0.3360544 0.0200429 -0.0281266 0.0327542 0.6937708 0.3185995 -0.0121134 0.3149376 0.7889193 -1.1737191 -0.0216301 0.0087122 -0.0017123 -0.8966804 -0.1306654 0.0183078 -0.1412638 -1.1533558 0.6331557 -0.2536817 -0.0534728 -0.2141776 0.5958279 0.1049302 -0.0671006 0.1316687 0.4164355 0.7146672 0.1829766 -0.2384969 0.1346686 0.4238657 -0.0568562 -0.2149656 -0.0768368 0.5769913 75.9205466|-1.5766282|74.4519722|-0.4715345|0.3364472|77.1390995 0.000020222 0.000035636 -0.000022607 -0.000015550 -0.000006170 -0.000002206 -0.000009233 0.000000986 0.000014137 -0.000007224 -0.000009976 0.000008788 0.000014586 -0.000001942 0.000000501 -0.000003217 -0.000002774 -0.000007270 -0.000001239 -0.000004706 -0.000021613 -0.000006219 -0.000024809 0.000017084 -0.000009674 -0.000002966 0.000000744 -0.000002724 0.000014200 0.000002375 0.000023151 0.000003501 0.000000832 -0.000010702 0.000025961 -0.000002119 -0.000010878 -0.000005058 -0.000005105 0.000012910 0.000016145 -0.000005993 0.000034867 -0.000013714 0.000015728 -0.000007064 -0.000010434 -0.000018956 -0.000001612 -0.000008566 -0.000000896 -0.000003953 -0.000009540 0.000014184 0.000000967 -0.000004502 0.000010209 -0.000013323 0.000008048 0.000002196 -0.000004090 0.000000679 -0.000000013 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8788,1.0044,-1.5772;-.4811,1.4825,-.8099;-1.3829,1.6597,-2.075;3.06,-.1974,.3502;.4534,-2.2991,.8416;.4454,-2.4382,1.7966;-1.9142,-.9701,.1805;-1.6446,-.3399,-.5155;1.1054,-1.5802,.6921;-1.1004,-1.4819,.3798;2.1094,-.178,.1841;1.9993,-.1977,-.7956;1.4518,-.1608,-2.4807;1.2683,-1.0626,-2.772;.5719,.2349,-2.294;-1.6324,.7714,2.3072;-2.4102,1.3376,2.3823;-1.8435,.136,1.584;.344,1.9501,.6921;1.035,1.2602,.631;-.3069,1.6008,1.3364; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8788,1.0044,-1.5772;-.4812,1.4825,-.8099;-1.3829,1.6597,-2.075;3.06,-.1974,.3502;.4534,-2.2991,.8416;.4454,-2.4382,1.7966;-1.9142,-.9701,.1805;-1.6446,-.3399,-.5155;1.1054,-1.5802,.6921;-1.1004,-1.4819,.3798;2.1094,-.178,.1842;1.9993,-.1977,-.7956;1.4518,-.1608,-2.4807;1.2684,-1.0626,-2.772;.5719,.2349,-2.294;-1.6324,.7714,2.3072;-2.4102,1.3376,2.3823;-1.8435,.136,1.584;.344,1.9501,.6921;1.035,1.2602,.631;-.3069,1.6008,1.3364; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.1288664990 21 21 21 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) -0.0182430118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987721 0.000000 0.965081 1.563676 0.000000 4.546753 4.087501 5.391605 0.000000 4.305631 4.231048 5.248893 3.384270 0.000000 4.998735 4.798380 5.926614 3.734948 0.965083 0.000000 2.839050 3.008303 3.505061 5.036747 2.794460 3.214786 0.000000 1.876400 2.182143 2.549325 4.785741 3.175204 3.757231 0.976847 0.000000 3.970704 3.762088 4.934074 2.418609 0.981986 1.546540 3.122808 3.249471 0.000000 3.171861 3.253741 3.996964 4.354301 1.815316 2.304605 0.981833 1.549816 2.229942 0.000000 3.664651 3.233645 4.547196 0.965157 2.770219 3.236955 4.100890 3.822141 1.797894 3.470112 0.000000 3.215433 2.995984 4.065178 1.561383 3.080029 3.762237 4.106718 3.657442 2.218955 3.555160 0.986148 0.000000 2.757786 3.037842 3.393242 3.255966 4.075188 4.949229 4.366594 3.671766 3.493018 4.054842 2.744842 1.772157 0.000000 3.210882 3.659001 3.863342 3.702223 3.905328 4.841682 4.342195 3.754899 3.506325 3.964955 3.198258 2.277812 0.965268 0.000000 1.791671 2.206333 2.428767 3.656365 4.033277 4.888184 3.708868 2.899334 3.534919 3.590704 2.945432 2.114155 0.982721 1.548256 0.000000 3.963725 3.398135 4.478323 5.175633 3.990780 3.857362 2.763145 3.033658 3.953983 3.012499 4.405658 4.873992 5.771068 6.129933 5.130039 0.000000 4.258388 3.732549 4.585470 6.033967 4.878454 4.770108 3.227854 3.434739 4.871297 3.697961 5.249341 5.647973 6.388153 6.771920 5.654697 0.964996 0.000000 3.417365 3.065939 3.990306 5.067366 3.428821 3.451205 1.788391 2.162014 3.526612 2.149429 4.205243 4.532261 5.241117 5.485931 4.569765 0.985514 1.549861 0.000000 2.745797 1.776337 3.274646 3.479263 4.253287 4.526349 3.726800 3.264580 3.611497 3.736687 2.811287 3.092913 3.968557 4.682995 3.451102 2.811482 3.289037 2.978595 0.000000 2.933264 2.103364 3.650759 2.510814 3.612637 3.922283 3.724868 3.324916 2.841906 3.484524 1.849961 2.256206 3.446076 4.126740 3.133829 3.188006 3.865491 3.233830 0.978340 0.000000 3.028533 2.156573 3.577572 3.942331 4.004024 4.134168 3.244868 2.997628 3.539550 3.323843 3.214047 3.619163 4.556996 5.143322 3.977085 1.840516 2.363718 2.137355 0.980227 1.553734 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4361,-1.7916,-.9344;-.0951,-1.7439,-.0087;-.3738,-2.7172,-1.2003;-1.87,1.2715,2.1044;.008,2.4632,-.4464;.6867,2.9904,-.0073;1.302,.3219,-1.6911;.6912,-.4296,-1.5631;-.4578,1.9898,.2769;.8305,1.0925,-1.3067;-1.3402,.8907,1.3931;-1.9754,.4511,.7801;-2.8155,-.4752,-.4756;-3.0092,.1076,-1.2203;-2.034,-1.0013,-.7551;2.8554,-.1515,.5445;3.5072,-.8389,.3605;2.4005,.0106,-.3146;.4841,-1.2388,1.5928;-.1133,-.4672,1.6629;1.3509,-.8653,1.3284; 1.3257992 0.9664355 0.8658323 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= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361013447724 -535.361013447736 -0.000000000012 -535.361013448 2 5.335111693158e+02 -2.046050260906e+03 5.870588493327e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT66.700S Mon Apr 24 18:03:49 2023 -19.13074 -19.13011 -19.12560 -19.12348 -19.12131 -19.11403 -19.11308 -1.02885 -1.01908 -1.01542 -1.00957 -1.00671 -0.99691 -0.99144 -0.54801 -0.53955 -0.53148 -0.53038 -0.52690 -0.52291 -0.51950 -0.43501 -0.42476 -0.41178 -0.39486 -0.39336 -0.39091 -0.37177 -0.33095 -0.32941 -0.32544 -0.32276 -0.32207 -0.31641 -0.31352 0.00730 0.04539 0.04923 0.06304 0.07708 0.09482 0.10751 0.11412 0.11599 0.13623 0.14140 0.15050 0.15246 0.16136 0.16302 0.16921 0.17681 0.18888 0.19748 0.20692 0.20878 0.22244 0.22536 0.23615 0.23740 0.24331 0.26041 0.26269 0.26877 0.27089 0.27459 0.27774 0.28378 0.28934 0.32733 0.35195 0.37827 0.38793 0.41723 0.45105 0.46921 0.48991 0.50590 0.51741 0.52650 0.54904 0.55978 0.56560 0.56958 0.57680 0.59140 0.60399 0.62578 0.64707 0.66193 0.66775 0.91858 0.94186 0.95314 0.96740 0.97449 0.99592 1.01146 1.02454 1.03242 1.04459 1.04608 1.04863 1.05756 1.07687 1.08158 1.08554 1.09668 1.10714 1.11830 1.12527 1.14848 1.20821 1.24905 1.26110 1.26640 1.27626 1.28906 1.30210 1.30895 1.33314 1.34998 1.35486 1.36824 1.39007 1.40824 1.42776 1.43248 1.43702 1.46683 1.47556 1.51801 1.53938 1.55225 1.57865 1.60835 1.62370 1.63962 1.66261 1.67943 1.70849 1.74550 1.76668 1.77411 1.77870 1.82409 1.84041 2.01291 2.03105 2.03294 2.04310 2.05238 2.23745 2.24613 2.28355 2.30408 2.31238 2.34869 2.36927 2.40310 2.44613 2.55595 2.56636 2.57802 2.59337 2.60760 2.67565 2.70724 2.71583 2.72862 2.74170 2.76619 2.78241 2.81208 2.81599 3.06197 3.06871 3.07958 3.09164 3.10024 3.11444 3.12342 3.13491 3.13915 3.14633 3.16271 3.16999 3.19250 3.20663 3.28646 3.30926 3.31495 3.32006 3.32282 3.34842 3.37397 3.68632 3.70320 3.71032 3.72566 3.73193 3.73268 3.75597 3.89651 3.90546 3.91501 3.93046 3.93554 3.94053 3.95034 5.00331 5.00894 5.01460 5.03295 5.04019 5.05708 5.06944 5.33355 5.37640 5.38687 5.42033 5.44751 5.47697 5.49168 5.63797 5.65408 5.66175 5.67345 5.68123 5.72896 5.73250 49.87034 49.87816 49.89751 49.90587 49.92792 49.93395 49.96749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.724133 0.377094 0.340119 0.344016 -0.709908 0.309889 -0.780662 0.376709 0.393154 0.404994 -0.739303 0.408708 -0.705443 0.311517 0.395919 -0.742786 0.320853 0.405305 -0.750484 0.369652 0.394788 -0.00000 -1.9244 -0.4343 0.4500 2.0235 -46.8923 -39.8690 -53.5061 -7.6707 -0.1041 13.4451 -0.1365 6.8868 -6.7503 -7.6707 -0.1041 13.4451 16.6977 -15.3819 11.4496 12.6779 0.7410 -1.4749 -34.6781 7.8496 -2.6005 -4.4060 -852.5181 -443.3236 -444.4989 -146.2972 2.4217 41.6425 91.1915 0.9948 59.2281 -213.5480 -195.5346 -159.9402 2.8322 -11.1808 -18.2773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610134 RMSD=7.960e-09 Dipole=0.5805861,0.1454598,-0.524898 Quadrupole=4.7755713,-5.2539579,0.4783866,-10.5774585,3.8510963,-2.4748136 PG=C01[X(H14O7)] 0 -0.8787637998 1.0043621697 -1.5772332913 0 -0.4811499469 1.4825429515 -0.8098750249 0 -1.382864019 1.659697533 -2.075027799 0 3.0600084415 -0.1973975035 0.3501500162 0 0.4533828889 -2.2991223614 0.8416170719 0 0.4453628374 -2.4382181236 1.79659023 0 -1.9142251615 -0.9700771167 0.1804970831 0 -1.6446250939 -0.339939611 -0.5155430579 0 1.1053733052 -1.5802090459 0.6920577132 0 -1.1004099983 -1.4819127611 0.379809151 0 2.1094329681 -0.1779554963 0.1841497688 0 1.999299843 -0.1976608377 -0.7956311202 0 1.4518148822 -0.1607747737 -2.4806952171 0 1.2683498968 -1.0625600421 -2.7720141568 0 0.5718803223 0.2349340441 -2.2939589015 0 -1.6323890555 0.7713703922 2.3072076455 0 -2.410195539 1.3375881072 2.3822551065 0 -1.8435181455 0.1360119868 1.5840322665 0 0.3440367372 1.9501275334 0.6920587272 0 1.0349611473 1.2601680987 0.6309915194 0 -0.3068550797 1.6008074353 1.3363876306 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8788,1.0044,-1.5772;-.4812,1.4825,-.8099;-1.3829,1.6597,-2.075;3.06,-.1974,.3502;.4534,-2.2991,.8416;.4454,-2.4382,1.7966;-1.9142,-.9701,.1805;-1.6446,-.3399,-.5155;1.1054,-1.5802,.6921;-1.1004,-1.4819,.3798;2.1094,-.178,.1842;1.9993,-.1977,-.7956;1.4518,-.1608,-2.4807;1.2684,-1.0626,-2.772;.5719,.2349,-2.294;-1.6324,.7714,2.3072;-2.4102,1.3376,2.3823;-1.8435,.136,1.584;.344,1.9501,.6921;1.035,1.2602,.631;-.3069,1.6008,1.3364; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.1288664990 21 21 21 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) -0.0182430118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987721 0.000000 0.965081 1.563676 0.000000 4.546753 4.087501 5.391605 0.000000 4.305631 4.231048 5.248893 3.384270 0.000000 4.998735 4.798380 5.926614 3.734948 0.965083 0.000000 2.839050 3.008303 3.505061 5.036747 2.794460 3.214786 0.000000 1.876400 2.182143 2.549325 4.785741 3.175204 3.757231 0.976847 0.000000 3.970704 3.762088 4.934074 2.418609 0.981986 1.546540 3.122808 3.249471 0.000000 3.171861 3.253741 3.996964 4.354301 1.815316 2.304605 0.981833 1.549816 2.229942 0.000000 3.664651 3.233645 4.547196 0.965157 2.770219 3.236955 4.100890 3.822141 1.797894 3.470112 0.000000 3.215433 2.995984 4.065178 1.561383 3.080029 3.762237 4.106718 3.657442 2.218955 3.555160 0.986148 0.000000 2.757786 3.037842 3.393242 3.255966 4.075188 4.949229 4.366594 3.671766 3.493018 4.054842 2.744842 1.772157 0.000000 3.210882 3.659001 3.863342 3.702223 3.905328 4.841682 4.342195 3.754899 3.506325 3.964955 3.198258 2.277812 0.965268 0.000000 1.791671 2.206333 2.428767 3.656365 4.033277 4.888184 3.708868 2.899334 3.534919 3.590704 2.945432 2.114155 0.982721 1.548256 0.000000 3.963725 3.398135 4.478323 5.175633 3.990780 3.857362 2.763145 3.033658 3.953983 3.012499 4.405658 4.873992 5.771068 6.129933 5.130039 0.000000 4.258388 3.732549 4.585470 6.033967 4.878454 4.770108 3.227854 3.434739 4.871297 3.697961 5.249341 5.647973 6.388153 6.771920 5.654697 0.964996 0.000000 3.417365 3.065939 3.990306 5.067366 3.428821 3.451205 1.788391 2.162014 3.526612 2.149429 4.205243 4.532261 5.241117 5.485931 4.569765 0.985514 1.549861 0.000000 2.745797 1.776337 3.274646 3.479263 4.253287 4.526349 3.726800 3.264580 3.611497 3.736687 2.811287 3.092913 3.968557 4.682995 3.451102 2.811482 3.289037 2.978595 0.000000 2.933264 2.103364 3.650759 2.510814 3.612637 3.922283 3.724868 3.324916 2.841906 3.484524 1.849961 2.256206 3.446076 4.126740 3.133829 3.188006 3.865491 3.233830 0.978340 0.000000 3.028533 2.156573 3.577572 3.942331 4.004024 4.134168 3.244868 2.997628 3.539550 3.323843 3.214047 3.619163 4.556996 5.143322 3.977085 1.840516 2.363718 2.137355 0.980227 1.553734 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4361,-1.7916,-.9344;-.0951,-1.7439,-.0087;-.3738,-2.7172,-1.2003;-1.87,1.2715,2.1044;.008,2.4632,-.4464;.6867,2.9904,-.0073;1.302,.3219,-1.6911;.6912,-.4296,-1.5631;-.4578,1.9898,.2769;.8305,1.0925,-1.3067;-1.3402,.8907,1.3931;-1.9754,.4511,.7801;-2.8155,-.4752,-.4756;-3.0092,.1076,-1.2203;-2.034,-1.0013,-.7551;2.8554,-.1515,.5445;3.5072,-.8389,.3605;2.4005,.0106,-.3146;.4841,-1.2388,1.5928;-.1133,-.4672,1.6629;1.3509,-.8653,1.3284; 1.3257992 0.9664355 0.8658323 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= 238 RedAO= T EigKep= 2.38D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361013447724 -535.361013447733 -0.000000000009 -535.361013448 2 5.335111693158e+02 -2.046050260906e+03 5.870588493327e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. 1 Singlet-A 7.8279 158.39 0.0300 0.000 35 36 0.68703 -535.073342272 2 Singlet-A 7.9222 156.50 0.0841 0.000 34 36 0.69099 3 Singlet-A 8.0007 154.97 0.0157 0.000 32 36 -0.25155 33 36 0.62689 4 Singlet-A 8.0763 153.52 0.0793 0.000 31 36 0.16966 32 36 0.59648 32 37 -0.13386 33 36 0.24826 5 Singlet-A 8.0930 153.20 0.0296 0.000 31 36 0.64292 31 37 0.15103 32 36 -0.16865 6 Singlet-A 8.2130 150.96 0.1236 0.000 29 36 -0.10817 30 36 0.66412 30 38 -0.11827 31 36 0.10121 7 Singlet-A 8.2481 150.32 0.1761 0.000 29 36 0.66775 30 36 0.10425 8 Singlet-A 8.8918 139.44 0.0202 0.000 32 36 0.13926 32 37 0.22934 32 40 0.10396 33 37 0.14294 34 37 -0.28125 35 37 0.50957 9 Singlet-A 9.0044 137.69 0.0200 0.000 32 37 0.11738 32 38 -0.10292 33 38 0.10134 34 37 -0.37220 35 37 -0.31306 35 38 0.41531 35 39 0.11804 10 Singlet-A 9.0265 137.36 0.0268 0.000 32 38 -0.11679 33 36 -0.10239 33 37 -0.12346 34 37 0.37438 34 38 0.14715 35 37 0.26181 35 38 0.44126 11 Singlet-A 9.0932 136.35 0.0090 0.000 32 37 0.40804 33 37 0.33168 34 37 0.28825 34 38 0.20724 35 37 -0.17636 12 Singlet-A 9.1436 135.60 0.0220 0.000 32 38 -0.21298 33 37 -0.22982 33 38 0.39303 34 37 -0.10978 34 38 0.27665 35 38 -0.27400 13 Singlet-A 9.1703 135.20 0.0158 0.000 28 36 -0.10113 32 37 -0.17596 32 38 0.21531 33 38 -0.18975 34 37 -0.12586 34 38 0.55369 14 Singlet-A 9.1968 134.81 0.0157 0.000 31 36 -0.17824 31 37 0.54353 31 38 -0.14248 31 40 -0.19651 32 37 -0.16514 33 37 0.16031 15 Singlet-A 9.2506 134.03 0.0146 0.000 28 36 -0.17839 29 37 -0.19721 30 38 0.19504 31 37 -0.15673 31 38 0.11045 32 37 -0.27372 33 37 0.38137 33 38 0.20964 33 39 -0.11684 34 38 -0.10790 16 Singlet-A 9.2884 133.48 0.0187 0.000 28 36 0.16000 29 37 0.12211 29 38 0.12046 30 36 0.13024 30 37 0.10044 30 38 0.54562 30 40 -0.15983 33 38 -0.16253 17 Singlet-A 9.3335 132.84 0.0111 0.000 28 36 0.42412 29 37 -0.33689 29 38 -0.25411 29 39 0.12706 30 37 0.21747 18 Singlet-A 9.3620 132.43 0.0006 0.000 28 36 -0.11374 29 37 -0.11731 29 38 -0.13913 30 38 0.19465 31 37 0.22144 31 38 0.27613 32 37 0.18560 32 38 0.28773 33 37 -0.25645 33 38 0.15021 33 39 -0.12700 19 Singlet-A 9.4031 131.85 0.0072 0.000 28 36 0.19475 29 37 0.14099 31 37 -0.11157 31 38 -0.21414 32 37 -0.16614 32 38 0.42469 33 38 0.34362 34 39 0.10298 20 Singlet-A 9.4365 131.39 0.0153 0.000 28 36 0.16464 29 37 0.17038 31 38 0.45930 35 39 0.42307 PT1910.500S Mon Apr 24 18:07:49 2023 -19.13074 -19.13011 -19.12560 -19.12348 -19.12131 -19.11403 -19.11308 -1.02885 -1.01908 -1.01542 -1.00957 -1.00671 -0.99691 -0.99144 -0.54801 -0.53955 -0.53148 -0.53038 -0.52690 -0.52291 -0.51950 -0.43501 -0.42476 -0.41178 -0.39486 -0.39336 -0.39091 -0.37177 -0.33095 -0.32941 -0.32544 -0.32276 -0.32207 -0.31641 -0.31352 0.00730 0.04539 0.04923 0.06304 0.07708 0.09482 0.10751 0.11412 0.11599 0.13623 0.14140 0.15050 0.15246 0.16136 0.16302 0.16921 0.17681 0.18888 0.19748 0.20692 0.20878 0.22244 0.22536 0.23615 0.23740 0.24331 0.26041 0.26269 0.26877 0.27089 0.27459 0.27774 0.28378 0.28934 0.32733 0.35195 0.37827 0.38793 0.41723 0.45105 0.46921 0.48991 0.50590 0.51741 0.52650 0.54904 0.55978 0.56560 0.56958 0.57680 0.59140 0.60399 0.62578 0.64707 0.66193 0.66775 0.91858 0.94186 0.95314 0.96740 0.97449 0.99592 1.01146 1.02454 1.03242 1.04459 1.04608 1.04863 1.05756 1.07687 1.08158 1.08554 1.09668 1.10714 1.11830 1.12527 1.14848 1.20821 1.24905 1.26110 1.26640 1.27626 1.28906 1.30210 1.30895 1.33314 1.34998 1.35486 1.36824 1.39007 1.40824 1.42776 1.43248 1.43702 1.46683 1.47556 1.51801 1.53938 1.55225 1.57865 1.60835 1.62370 1.63962 1.66261 1.67943 1.70849 1.74550 1.76668 1.77411 1.77870 1.82409 1.84041 2.01291 2.03105 2.03294 2.04310 2.05238 2.23745 2.24613 2.28355 2.30408 2.31238 2.34869 2.36927 2.40310 2.44613 2.55595 2.56636 2.57802 2.59337 2.60760 2.67565 2.70724 2.71583 2.72862 2.74170 2.76619 2.78241 2.81208 2.81599 3.06197 3.06871 3.07958 3.09164 3.10024 3.11444 3.12342 3.13491 3.13915 3.14633 3.16271 3.16999 3.19250 3.20663 3.28646 3.30926 3.31495 3.32006 3.32282 3.34842 3.37397 3.68632 3.70320 3.71032 3.72566 3.73193 3.73268 3.75597 3.89651 3.90546 3.91501 3.93046 3.93554 3.94053 3.95034 5.00331 5.00894 5.01460 5.03295 5.04019 5.05708 5.06944 5.33355 5.37640 5.38687 5.42033 5.44751 5.47697 5.49168 5.63797 5.65408 5.66175 5.67345 5.68123 5.72896 5.73250 49.87034 49.87816 49.89751 49.90587 49.92792 49.93395 49.96749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.724133 0.377094 0.340119 0.344016 -0.709908 0.309889 -0.780662 0.376709 0.393154 0.404994 -0.739303 0.408708 -0.705443 0.311517 0.395919 -0.742786 0.320853 0.405305 -0.750484 0.369652 0.394788 -0.00000 -1.9244 -0.4343 0.4500 2.0235 -46.8923 -39.8690 -53.5061 -7.6707 -0.1041 13.4451 -0.1365 6.8868 -6.7503 -7.6707 -0.1041 13.4451 16.6977 -15.3819 11.4496 12.6779 0.7410 -1.4749 -34.6781 7.8496 -2.6005 -4.4060 -852.5181 -443.3236 -444.4989 -146.2972 2.4217 41.6425 91.1915 0.9948 59.2281 -213.5480 -195.5346 -159.9402 2.8322 -11.1808 -18.2773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610134 RMSD=7.960e-09 PG=C01 [X(H14O7)] 0 -0.8787637998 1.0043621697 -1.5772332913 0 -0.4811499469 1.4825429515 -0.8098750249 0 -1.382864019 1.659697533 -2.075027799 0 3.0600084415 -0.1973975035 0.3501500162 0 0.4533828889 -2.2991223614 0.8416170719 0 0.4453628374 -2.4382181236 1.79659023 0 -1.9142251615 -0.9700771167 0.1804970831 0 -1.6446250939 -0.339939611 -0.5155430579 0 1.1053733052 -1.5802090459 0.6920577132 0 -1.1004099983 -1.4819127611 0.379809151 0 2.1094329681 -0.1779554963 0.1841497688 0 1.999299843 -0.1976608377 -0.7956311202 0 1.4518148822 -0.1607747737 -2.4806952171 0 1.2683498968 -1.0625600421 -2.7720141568 0 0.5718803223 0.2349340441 -2.2939589015 0 -1.6323890555 0.7713703922 2.3072076455 0 -2.410195539 1.3375881072 2.3822551065 0 -1.8435181455 0.1360119868 1.5840322665 0 0.3440367372 1.9501275334 0.6920587272 0 1.0349611473 1.2601680987 0.6309915194 0 -0.3068550797 1.6008074353 1.3363876306 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8788,1.0044,-1.5772;-.4812,1.4825,-.8099;-1.3829,1.6597,-2.075;3.06,-.1974,.3502;.4534,-2.2991,.8416;.4454,-2.4382,1.7966;-1.9142,-.9701,.1805;-1.6446,-.3399,-.5155;1.1054,-1.5802,.6921;-1.1004,-1.4819,.3798;2.1094,-.178,.1842;1.9993,-.1977,-.7956;1.4518,-.1608,-2.4807;1.2684,-1.0626,-2.772;.5719,.2349,-2.294;-1.6324,.7714,2.3072;-2.4102,1.3376,2.3823;-1.8435,.136,1.584;.344,1.9501,.6921;1.035,1.2602,.631;-.3069,1.6008,1.3364; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 390.1288664990 21 21 21 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) -0.0182430118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987721 0.000000 0.965081 1.563676 0.000000 4.546753 4.087501 5.391605 0.000000 4.305631 4.231048 5.248893 3.384270 0.000000 4.998735 4.798380 5.926614 3.734948 0.965083 0.000000 2.839050 3.008303 3.505061 5.036747 2.794460 3.214786 0.000000 1.876400 2.182143 2.549325 4.785741 3.175204 3.757231 0.976847 0.000000 3.970704 3.762088 4.934074 2.418609 0.981986 1.546540 3.122808 3.249471 0.000000 3.171861 3.253741 3.996964 4.354301 1.815316 2.304605 0.981833 1.549816 2.229942 0.000000 3.664651 3.233645 4.547196 0.965157 2.770219 3.236955 4.100890 3.822141 1.797894 3.470112 0.000000 3.215433 2.995984 4.065178 1.561383 3.080029 3.762237 4.106718 3.657442 2.218955 3.555160 0.986148 0.000000 2.757786 3.037842 3.393242 3.255966 4.075188 4.949229 4.366594 3.671766 3.493018 4.054842 2.744842 1.772157 0.000000 3.210882 3.659001 3.863342 3.702223 3.905328 4.841682 4.342195 3.754899 3.506325 3.964955 3.198258 2.277812 0.965268 0.000000 1.791671 2.206333 2.428767 3.656365 4.033277 4.888184 3.708868 2.899334 3.534919 3.590704 2.945432 2.114155 0.982721 1.548256 0.000000 3.963725 3.398135 4.478323 5.175633 3.990780 3.857362 2.763145 3.033658 3.953983 3.012499 4.405658 4.873992 5.771068 6.129933 5.130039 0.000000 4.258388 3.732549 4.585470 6.033967 4.878454 4.770108 3.227854 3.434739 4.871297 3.697961 5.249341 5.647973 6.388153 6.771920 5.654697 0.964996 0.000000 3.417365 3.065939 3.990306 5.067366 3.428821 3.451205 1.788391 2.162014 3.526612 2.149429 4.205243 4.532261 5.241117 5.485931 4.569765 0.985514 1.549861 0.000000 2.745797 1.776337 3.274646 3.479263 4.253287 4.526349 3.726800 3.264580 3.611497 3.736687 2.811287 3.092913 3.968557 4.682995 3.451102 2.811482 3.289037 2.978595 0.000000 2.933264 2.103364 3.650759 2.510814 3.612637 3.922283 3.724868 3.324916 2.841906 3.484524 1.849961 2.256206 3.446076 4.126740 3.133829 3.188006 3.865491 3.233830 0.978340 0.000000 3.028533 2.156573 3.577572 3.942331 4.004024 4.134168 3.244868 2.997628 3.539550 3.323843 3.214047 3.619163 4.556996 5.143322 3.977085 1.840516 2.363718 2.137355 0.980227 1.553734 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4361,-1.7916,-.9344;-.0951,-1.7439,-.0087;-.3738,-2.7172,-1.2003;-1.87,1.2715,2.1044;.008,2.4632,-.4464;.6867,2.9904,-.0073;1.302,.3219,-1.6911;.6912,-.4296,-1.5631;-.4578,1.9898,.2769;.8305,1.0925,-1.3067;-1.3402,.8907,1.3931;-1.9754,.4511,.7801;-2.8155,-.4752,-.4756;-3.0092,.1076,-1.2203;-2.034,-1.0013,-.7551;2.8554,-.1515,.5445;3.5072,-.8389,.3605;2.4005,.0106,-.3146;.4841,-1.2388,1.5928;-.1133,-.4672,1.6629;1.3509,-.8653,1.3284; 1.3257992 0.9664355 0.8658323 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= 399 RedAO= T EigKep= 1.62D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366531392562 -535.380293393548 -0.013762000986 -535.380359244624 -0.000065851076 -535.380371660828 -0.000012416205 -535.380378442193 -0.000006781365 -535.380378491907 -0.000000049714 -535.380378502192 -0.000000010285 -535.380378502501 -0.000000000309 -535.380378503 8 5.334639599751e+02 -2.046196549642e+03 5.872329823544e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT538.100S Mon Apr 24 18:08:57 2023 -19.13039 -19.12969 -19.12543 -19.12327 -19.12098 -19.11387 -19.11292 -1.02783 -1.01808 -1.01427 -1.00843 -1.00558 -0.99575 -0.99024 -0.54688 -0.53840 -0.53036 -0.52906 -0.52576 -0.52173 -0.51832 -0.43507 -0.42486 -0.41196 -0.39508 -0.39355 -0.39110 -0.37206 -0.33115 -0.32955 -0.32569 -0.32299 -0.32227 -0.31660 -0.31374 0.00629 0.04403 0.04739 0.06151 0.07519 0.09340 0.10566 0.11330 0.11524 0.13530 0.14023 0.14892 0.15060 0.15977 0.16086 0.16717 0.17481 0.18661 0.19468 0.20314 0.20524 0.21701 0.22246 0.23027 0.23415 0.23973 0.25754 0.25976 0.26597 0.26749 0.27233 0.27544 0.28115 0.28701 0.31940 0.33763 0.36182 0.36660 0.40095 0.43846 0.45841 0.46681 0.48219 0.48987 0.49576 0.51115 0.51823 0.52312 0.53313 0.54066 0.54151 0.54772 0.56313 0.57355 0.58790 0.60686 0.62633 0.63731 0.64406 0.64991 0.67465 0.68356 0.69594 0.71541 0.72225 0.72682 0.74791 0.75380 0.77303 0.77884 0.81183 0.81355 0.82884 0.85125 0.85339 0.86386 0.86771 0.89003 0.89446 0.90004 0.91165 0.91907 0.92606 0.93842 0.95579 0.95750 0.96576 0.96924 0.97965 1.00277 1.00738 1.01330 1.02213 1.02383 1.03497 1.04788 1.04959 1.07211 1.07970 1.08338 1.09950 1.10178 1.10599 1.11373 1.11500 1.13937 1.15808 1.17554 1.19063 1.19961 1.21604 1.22733 1.23537 1.25175 1.26616 1.28937 1.29063 1.30713 1.33105 1.34603 1.35767 1.37142 1.38065 1.39842 1.41581 1.42971 1.43448 1.46598 1.48685 1.49338 1.52312 1.52901 1.53795 1.55396 1.56490 1.57953 1.59448 1.61346 1.61980 1.64537 1.65900 1.69100 1.71218 1.75179 1.78031 1.80162 1.82100 1.84459 1.91731 1.92717 2.01701 2.05949 2.15343 2.17437 2.18065 2.18854 2.21169 2.24546 2.26751 2.32104 2.35587 2.67531 2.69408 2.70934 2.72805 2.74463 2.77319 2.78478 2.79874 2.81783 2.84463 2.86306 2.88080 2.96619 2.97493 3.11082 3.11657 3.12195 3.13039 3.15114 3.17053 3.20971 3.21586 3.23188 3.23718 3.27350 3.28804 3.30949 3.31079 3.33173 3.34369 3.38151 3.39575 3.40120 3.42708 3.43947 3.44630 3.46245 3.46478 3.48122 3.49381 3.49744 3.51074 3.53525 3.53964 3.54802 3.55637 3.56795 3.59477 3.63031 3.77115 3.80637 3.81598 3.82795 3.84427 3.90551 3.94754 4.01674 4.04167 4.04666 4.06544 4.07901 4.11295 4.13609 4.14774 4.16758 4.18842 4.19310 4.20693 4.23630 4.26006 4.31551 4.33716 4.35075 4.36706 4.37194 4.39599 4.40943 4.62997 4.63539 4.64194 4.64982 4.65710 4.74521 4.76156 4.83812 4.85198 4.86359 4.87482 4.88206 4.89060 4.90238 5.01639 5.02572 5.03556 5.04421 5.05752 5.12265 5.13035 5.15692 5.18407 5.19097 5.21620 5.21947 5.23815 5.25037 5.26973 5.28144 5.29583 5.30688 5.30934 5.31418 5.32881 5.34550 5.35082 5.36737 5.36888 5.38052 5.39435 5.39997 5.41514 5.43728 5.44272 5.45554 5.46153 5.55451 5.56090 5.58129 5.59020 5.59639 5.59886 5.60194 5.61104 5.62564 5.65516 5.67534 5.70036 5.71237 5.72911 5.74506 5.75229 5.78041 5.78568 5.85440 5.87374 5.89436 5.89820 5.91957 6.93244 6.93834 6.94822 6.95871 6.98228 6.99399 7.00338 7.01504 7.02635 7.03703 7.07788 7.08640 7.10951 7.16550 14.35034 14.36055 14.36506 14.37753 14.37883 14.38414 14.38472 14.38711 14.39559 14.39970 14.40251 14.41178 14.44158 14.44886 14.45346 14.45812 14.46634 14.47922 14.49471 14.50023 14.51821 14.66873 14.67269 14.67534 14.68637 14.69324 14.71255 14.72138 15.05277 15.05735 15.06551 15.06682 15.07093 15.07949 15.08382 49.99992 50.00598 50.01257 50.03432 50.04257 50.07077 50.07864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.732425 0.441581 0.299979 0.302589 -0.760838 0.290167 -0.846592 0.397612 0.464169 0.446155 -0.745774 0.464072 -0.770548 0.288175 0.469852 -0.782838 0.291860 0.479564 -0.837188 0.416399 0.424027 -0.00000 -1.9165 -0.4306 0.4528 2.0158 -46.3105 -39.5546 -52.7242 -7.3517 -0.1580 12.9230 -0.1140 6.6418 -6.5278 -7.3517 -0.1580 12.9230 15.4358 -15.3474 11.0503 12.4804 0.7659 -0.8871 -33.3171 7.6323 -2.7539 -4.2792 -843.2281 -441.4859 -439.5965 -141.8132 2.9099 41.2201 87.2840 -0.7337 57.1345 -212.7210 -193.6904 -157.1590 2.3392 -10.5292 -18.2148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3803785 RMSD=8.932e-09 Dipole=0.5796279,0.145166,-0.5214676 Quadrupole=4.6170036,-5.0541048,0.4371012,-10.1609236,3.6810034,-2.4195413 PG=C01 [X(H14O7)] 0 -0.8787637998 1.0043621697 -1.5772332913 0 -0.4811499469 1.4825429515 -0.8098750249 0 -1.382864019 1.659697533 -2.075027799 0 3.0600084415 -0.1973975035 0.3501500162 0 0.4533828889 -2.2991223614 0.8416170719 0 0.4453628374 -2.4382181236 1.79659023 0 -1.9142251615 -0.9700771167 0.1804970831 0 -1.6446250939 -0.339939611 -0.5155430579 0 1.1053733052 -1.5802090459 0.6920577132 0 -1.1004099983 -1.4819127611 0.379809151 0 2.1094329681 -0.1779554963 0.1841497688 0 1.999299843 -0.1976608377 -0.7956311202 0 1.4518148822 -0.1607747737 -2.4806952171 0 1.2683498968 -1.0625600421 -2.7720141568 0 0.5718803223 0.2349340441 -2.2939589015 0 -1.6323890555 0.7713703922 2.3072076455 0 -2.410195539 1.3375881072 2.3822551065 0 -1.8435181455 0.1360119868 1.5840322665 0 0.3440367372 1.9501275334 0.6920587272 0 1.0349611473 1.2601680987 0.6309915194 0 -0.3068550797 1.6008074353 1.3363876306