Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF65 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:.2318,2.4584,-1.4874;.9211,2.0267,-.9292;.3878,2.1127,-2.3719;-.6062,1.147,2.5876;-1.7197,.9315,-.434;-2.5701,1.3815,-.4284;-.6029,-2.1492,1.9535;-1.4894,-2.312,2.2895;-1.0845,1.5412,-.8819;-.483,-1.1821,2.0454;-.2981,.585,1.8695;-.9056,.7584,1.1166;-.943,-1.7772,-.8077;-1.3024,-.8738,-.7866;-.864,-2.0141,.1374;1.7181,-1.3074,-1.1977;2.1377,-1.9296,-.5952;.7552,-1.4876,-1.0999;1.9378,1.0876,.1272;1.9061,.2306,-.3518;1.2984,.9731,.8499; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071443/Gau-7299.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071443/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #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/ CONF65 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 1 1 1 2 4 5 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 14 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9865 0.9625 1.7148 1.7412 0.9625 0.9622 0.9878 1.7598 1.8861 0.9619 0.9788 1.8397 1.7855 0.9828 0.9725 0.9776 1.7473 0.9624 0.9845 1.7653 0.9823 0.9717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 12 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 14 12 14 14 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 104.4488 95.8824 104.8847 106.3988 116.7229 130.1161 99.3626 111.3298 88.1801 104.3156 103.0875 92.154 118.1157 105.7043 100.7258 103.5331 102.0557 97.0838 104.2282 102.5312 102.4811 98.9637 97.5005 103.8056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 7 5 5 7 13 16 1 1 7 5 5 7 13 16 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 20 19 5 11 11 13 13 16 19 19 5 11 11 13 13 16 19 5 16 13 2 8 12 1 3 5 16 13 2 8 12 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0511 168.9076 171.6664 172.2511 170.3745 179.4371 178.194 178.6361 173.3719 180.4237 188.9924 190.7185 176.0644 175.9994 176.0577 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 2 2 2 3 3 3 3 3 9 9 6 6 9 9 14 14 6 6 9 9 12 12 8 8 15 15 8 8 10 10 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 5 5 5 5 5 5 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 6 12 14 6 12 14 20 21 20 21 4 10 4 10 4 10 15 18 15 18 15 18 4 12 4 12 14 18 14 18 17 20 17 20 2 21 2 21 150.4607 29.5756 -59.7244 -103.8708 135.2441 45.9441 -34.2781 -138.9454 71.199 -33.4682 -15.6278 110.101 98.4695 -135.8017 -150.5689 -24.8401 -97.3771 164.4614 121.9742 23.8126 24.1993 -73.9622 42.5339 -71.0669 144.7256 31.1248 76.1964 179.0138 -28.2523 74.5651 137.4194 31.7587 32.2697 -73.391 -170.9127 -71.5939 -63.3227 35.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.2417292577 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= 2.76D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 25 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00199 0.00268 0.00320 0.00396 0.00489 0.00585 0.00706 0.00757 0.01090 0.01211 0.01413 0.01820 0.02454 0.02827 0.03007 0.03445 0.03968 0.04382 0.04650 0.04699 0.04912 0.05209 0.05387 0.05874 0.05917 0.06063 0.06278 0.06491 0.06650 0.06961 0.07127 0.07298 0.07742 0.08242 0.08927 0.09383 0.09493 0.10059 0.10510 0.11763 0.13608 0.37216 0.48006 0.48312 0.48353 0.49408 0.49629 0.50779 0.51845 0.53413 0.54925 0.54994 0.55005 0.55123 0.58496 0.80450 -1.39980437e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.86465 1.82401 3.34836 3.36586 1.82395 1.82317 1.86323 3.38993 3.48626 1.82349 1.85502 3.49143 3.39865 1.85796 1.84822 1.85121 3.34781 1.82350 1.86444 3.41630 1.85602 1.84733 1.83429 1.65967 1.92025 1.86335 2.14126 2.17885 1.78690 1.94219 1.50394 1.83468 1.94501 1.59505 2.10426 1.85266 1.81079 1.81440 1.79352 1.75455 1.83625 1.94683 1.74006 1.70088 1.71981 1.82196 2.98383 2.97337 2.91375 2.96248 3.05648 2.97433 3.05484 3.02204 3.15063 2.96547 3.20693 3.34791 3.27928 3.05692 3.10089 3.07213 2.79895 0.54179 -0.98279 -1.62791 2.39812 0.87354 -0.62403 -2.46136 1.30986 -0.52747 -0.48087 1.81509 1.62481 -2.36241 -2.73161 -0.43565 -1.80870 2.68411 2.15940 0.36903 0.40068 -1.38969 0.68938 -1.38082 2.61493 0.54473 1.42789 -3.03697 -0.41504 1.40329 2.69325 0.68557 0.83332 -1.17436 3.05146 -1.49622 -1.29998 0.43553 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00013 -0.00004 0.00044 0.00078 -0.00003 -0.00002 -0.00006 0.00013 -0.00065 -0.00004 -0.00008 0.00047 0.00030 -0.00006 0.00001 -0.00006 -0.00008 -0.00003 -0.00004 0.00028 -0.00007 -0.00006 -0.00009 -0.00012 0.00045 -0.00010 0.00007 -0.00013 0.00040 0.00013 -0.00026 -0.00006 -0.00019 0.00004 0.00004 0.00000 0.00016 0.00003 0.00010 -0.00007 0.00007 0.00021 -0.00028 0.00001 0.00014 0.00002 -0.00015 -0.00006 -0.00040 -0.00012 0.00046 -0.00011 -0.00005 -0.00032 0.00014 -0.00023 0.00002 -0.00005 -0.00012 0.00034 0.00017 -0.00009 0.00028 0.00003 0.00022 0.00016 -0.00009 0.00010 -0.00024 -0.00028 0.00017 0.00012 -0.00058 -0.00034 -0.00031 -0.00007 -0.00024 -0.00000 -0.00018 -0.00020 0.00013 0.00011 -0.00026 -0.00028 0.00057 0.00041 0.00029 0.00013 -0.00004 0.00008 0.00004 0.00016 0.00029 0.00011 0.00024 0.00005 -0.00055 -0.00045 -0.00052 -0.00042 -0.00001 0.00001 -0.00019 0.00019 0.00000 0.00000 0.00001 -0.00014 -0.00013 0.00001 -0.00000 0.00022 0.00008 0.00001 0.00001 -0.00002 -0.00032 -0.00000 0.00003 -0.00018 0.00001 -0.00003 -0.00002 -0.00002 0.00019 0.00002 0.00029 -0.00042 0.00028 0.00006 -0.00011 -0.00002 -0.00030 -0.00006 0.00015 -0.00001 0.00006 0.00002 -0.00003 -0.00001 -0.00002 0.00007 0.00001 0.00010 -0.00001 0.00001 -0.00005 -0.00013 0.00015 0.00030 0.00018 -0.00020 0.00010 -0.00000 -0.00014 -0.00007 -0.00014 -0.00016 -0.00011 -0.00015 -0.00010 0.00022 0.00029 -0.00026 -0.00021 0.00025 -0.00029 -0.00024 -0.00032 -0.00034 -0.00015 -0.00017 -0.00044 -0.00034 0.00006 0.00016 0.00010 0.00019 -0.00003 -0.00005 0.00041 0.00039 0.00014 0.00012 -0.00000 -0.00008 -0.00032 -0.00040 -0.00005 -0.00011 0.00006 -0.00001 -0.00034 -0.00039 -0.00036 -0.00041 0.00023 0.00026 0.00026 0.00029 -0.00013 -0.00002 0.00025 0.00097 -0.00003 -0.00002 -0.00005 -0.00001 -0.00078 -0.00003 -0.00009 0.00069 0.00038 -0.00005 0.00002 -0.00008 -0.00040 -0.00003 -0.00000 0.00011 -0.00005 -0.00009 -0.00012 -0.00014 0.00063 -0.00008 0.00036 -0.00055 0.00068 0.00019 -0.00037 -0.00008 -0.00049 -0.00003 0.00018 -0.00001 0.00023 0.00006 0.00007 -0.00008 0.00005 0.00028 -0.00027 0.00011 0.00013 0.00004 -0.00020 -0.00018 -0.00025 0.00018 0.00065 -0.00030 0.00004 -0.00033 0.00001 -0.00030 -0.00012 -0.00022 -0.00023 0.00019 0.00007 0.00013 0.00056 -0.00023 0.00001 0.00042 -0.00038 -0.00014 -0.00056 -0.00062 0.00001 -0.00005 -0.00102 -0.00069 -0.00025 0.00009 -0.00015 0.00019 -0.00021 -0.00025 0.00054 0.00050 -0.00012 -0.00016 0.00057 0.00033 -0.00003 -0.00026 -0.00009 -0.00004 0.00010 0.00014 -0.00005 -0.00029 -0.00012 -0.00036 -0.00032 -0.00019 -0.00026 -0.00013 1.86452 1.82398 3.34860 3.36683 1.82392 1.82316 1.86318 3.38992 3.48547 1.82346 1.85493 3.49212 3.39904 1.85791 1.84824 1.85113 3.34741 1.82346 1.86444 3.41640 1.85597 1.84723 1.83417 1.65953 1.92088 1.86326 2.14162 2.17830 1.78757 1.94238 1.50358 1.83460 1.94452 1.59503 2.10445 1.85265 1.81102 1.81446 1.79359 1.75447 1.83630 1.94711 1.73979 1.70100 1.71995 1.82200 2.98363 2.97318 2.91350 2.96266 3.05713 2.97403 3.05488 3.02171 3.15063 2.96518 3.20681 3.34769 3.27905 3.05710 3.10095 3.07226 2.79951 0.54155 -0.98278 -1.62749 2.39773 0.87340 -0.62459 -2.46199 1.30988 -0.52752 -0.48189 1.81440 1.62457 -2.36232 -2.73175 -0.43546 -1.80891 2.68387 2.15994 0.36953 0.40055 -1.38985 0.68995 -1.38049 2.61490 0.54447 1.42780 -3.03700 -0.41494 1.40343 2.69320 0.68528 0.83320 -1.17472 3.05114 -1.49641 -1.30024 0.43539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.001127 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.988371e-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 1 1 1 2 4 5 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 14 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9867 0.9652 1.7719 1.7811 0.9652 0.9648 0.986 1.7939 1.8448 0.9649 0.9816 1.8476 1.7985 0.9832 0.978 0.9796 1.7716 0.965 0.9866 1.8078 0.9822 0.9776 -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 2 2 3 6 6 6 9 9 12 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 14 12 14 14 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 105.0971 95.0921 110.0221 106.7619 122.685 124.839 102.3817 111.279 86.1695 105.1193 111.4409 91.3899 120.5653 106.1495 103.7506 103.9576 102.7613 100.5282 105.2096 111.545 99.6979 97.4535 98.5381 104.3907 -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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 5 5 7 13 16 1 1 7 5 5 7 13 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 19 5 11 11 13 13 16 19 19 5 11 11 13 13 16 5 16 13 2 8 12 1 3 5 16 13 2 8 12 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.9607 -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 = 0.0 170.3613 166.9458 169.7375 175.1234 170.4166 175.0295 173.15 180.5177 169.9091 183.7435 191.8209 187.8888 175.1484 177.6677 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 2 2 2 3 3 3 3 3 9 9 6 6 9 9 14 14 6 6 9 9 12 12 8 8 15 15 8 8 10 10 14 14 15 15 17 17 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 5 5 5 5 5 5 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 6 12 14 6 12 14 20 21 20 21 4 10 4 10 4 10 15 18 15 18 15 18 4 12 4 12 14 18 14 18 17 20 17 20 2 21 2 160.368 31.0421 -56.3096 -93.2722 137.4019 50.0503 -35.7541 -141.0258 75.0497 -30.222 -27.5521 103.9967 93.095 -135.3562 -156.5096 -24.9608 -103.631 153.7884 123.7244 21.1438 22.957 -79.6236 39.4985 -79.1152 149.8245 31.2108 81.812 -174.0053 -23.7802 80.4026 154.3117 39.2803 47.7456 -67.2858 174.8358 -85.727 -74.4834 -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) -0.0185935196 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:.2318,2.4584,-1.4874;.9211,2.0267,-.9292;.3878,2.1127,-2.3719;-.6062,1.147,2.5876;-1.7197,.9314,-.434;-2.5701,1.3815,-.4284;-.6029,-2.1492,1.9535;-1.4894,-2.312,2.2895;-1.0845,1.5412,-.8819;-.483,-1.1821,2.0454;-.2981,.585,1.8695;-.9056,.7584,1.1166;-.943,-1.7772,-.8077;-1.3024,-.8738,-.7866;-.864,-2.0141,.1375;1.7181,-1.3073,-1.1977;2.1377,-1.9296,-.5952;.7552,-1.4876,-1.0999;1.9378,1.0876,.1272;1.9061,.2306,-.3518;1.2984,.9731,.8499; 0.000000 0.986504 0.000000 0.962455 1.540559 0.000000 4.362008 3.933692 5.149489 0.000000 2.692456 2.901480 3.097179 3.227442 0.000000 3.183058 3.585512 3.614104 3.606645 0.962194 0.000000 5.810871 5.298148 6.152587 3.356670 4.054355 4.691371 0.000000 6.323241 5.915580 6.695525 3.582401 4.241485 4.711292 0.961887 0.000000 1.714766 2.064062 2.171319 3.524363 0.987845 1.561521 4.678677 5.006801 0.000000 5.123016 4.595266 5.579186 2.394610 3.484876 4.128919 0.978787 1.532591 4.043185 0.000000 3.880583 3.376009 4.560030 0.962518 2.728918 3.328136 2.752420 3.160371 3.017040 1.785486 0.000000 3.311221 3.021671 3.959385 1.550642 1.759848 2.354946 3.040756 3.338215 2.153725 2.192506 0.982824 0.000000 4.447724 4.237820 4.398740 4.493612 2.842491 3.573367 2.806821 3.190156 3.322222 2.950613 3.628112 3.183334 0.000000 3.734700 3.657438 3.780066 3.994163 1.886072 2.611845 3.102267 3.400824 2.426621 2.964267 3.192379 2.538407 0.972534 0.000000 4.883073 4.544512 4.989457 4.007809 3.120148 3.842058 1.839660 2.260743 3.705121 2.116064 3.174215 2.940649 0.977616 1.531838 0.000000 4.058826 3.438470 3.852923 5.074891 4.173018 5.119668 4.003221 4.843312 4.008547 3.921544 4.129611 4.062887 2.730265 3.079045 2.991583 0.000000 4.866545 4.152586 4.749600 5.208161 4.805322 5.758031 3.749003 4.650091 4.744570 3.794725 4.281511 4.406514 3.091728 3.603537 3.090961 0.962383 0.000000 3.999429 3.522380 3.836048 4.732072 3.524314 4.443099 3.406675 4.147983 3.550477 3.394082 3.771297 3.565942 1.747334 2.169990 2.104811 0.984491 1.536602 0.000000 2.719715 1.741161 3.114338 3.539616 3.703640 4.551582 4.501928 5.289433 3.218452 3.832977 2.878808 3.028577 4.168954 3.896279 4.179840 2.745777 3.108932 3.088067 0.000000 3.009331 2.128256 3.150908 3.973829 3.693832 4.622462 4.156075 4.997035 3.307895 3.667491 3.149328 3.215641 3.515170 3.420979 3.598853 1.765258 2.186212 2.199212 0.982279 0.000000 2.967639 2.101801 3.536673 2.584042 3.280129 4.094692 3.818587 4.542665 3.000000 3.041025 1.933673 2.230446 3.916074 3.585134 3.755948 3.093394 3.349410 3.186217 0.971712 1.537736 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:-2.8578,-.3905,-.3631;-2.4009,.0916,.3663;-3.0487,.289,-1.0174;.4625,-2.17,1.8359;-.5667,-1.558,-1.1611;-.7184,-2.4191,-1.5628;2.8838,-.253,.5207;3.4134,-.9835,.1874;-1.458,-1.1874,-.951;2.0958,-.6835,.9103;.4944,-1.3434,1.3439;.1344,-1.5501,.453;1.2965,.5305,-1.6575;.6497,-.1953,-1.6309;1.9405,.2886,-.9629;.0282,2.4587,-.1989;.7347,2.8141,.3495;.4742,1.7853,-.7617;-1.3606,.8494,1.539;-.8782,1.4625,.9422;-.7433,.1085,1.6586; 1.3671063 0.9604982 0.8666005 -19.12910 -19.12823 -19.12332 -19.12269 -19.12101 -19.11533 -19.11340 -1.03073 -1.01933 -1.01717 -1.01159 -1.00895 -0.99628 -0.99382 -0.54796 -0.53725 -0.53009 -0.52850 -0.52796 -0.52370 -0.52110 -0.43347 -0.42163 -0.41306 -0.40102 -0.40061 -0.39208 -0.37741 -0.33075 -0.32617 -0.32534 -0.32188 -0.32033 -0.31597 -0.31448 0.00746 0.04570 0.05056 0.06361 0.07822 0.10055 0.10466 0.11289 0.11546 0.13842 0.14340 0.14903 0.15341 0.16190 0.16488 0.17160 0.17821 0.18924 0.19894 0.20580 0.21326 0.22414 0.22764 0.23374 0.24356 0.24929 0.25566 0.26781 0.27316 0.27466 0.27787 0.28438 0.28534 0.29681 0.30627 0.35914 0.38551 0.39293 0.43807 0.44990 0.46700 0.47821 0.51065 0.51432 0.53552 0.54096 0.55228 0.56650 0.57019 0.57969 0.60833 0.61214 0.62621 0.65287 0.66080 0.67318 0.91221 0.93562 0.95298 0.95845 0.97400 0.99368 1.01294 1.02290 1.03049 1.03623 1.04881 1.05733 1.05965 1.07011 1.07995 1.08682 1.08726 1.09657 1.11234 1.12257 1.14106 1.22718 1.24190 1.24827 1.26290 1.28222 1.29000 1.31145 1.31304 1.34386 1.35445 1.35847 1.37618 1.38654 1.40721 1.42813 1.44797 1.46018 1.48156 1.49516 1.50631 1.56294 1.57542 1.59905 1.60710 1.63865 1.64509 1.67238 1.68849 1.71513 1.72463 1.73338 1.74696 1.80001 1.81354 1.82893 2.02024 2.02867 2.04088 2.04546 2.07075 2.21270 2.25721 2.30027 2.32721 2.33346 2.36471 2.37829 2.44955 2.46032 2.56497 2.58357 2.61395 2.63255 2.64888 2.69554 2.71328 2.72550 2.72981 2.75266 2.77709 2.78346 2.81492 2.85971 3.06728 3.07569 3.08390 3.09026 3.10158 3.10486 3.12466 3.13680 3.14920 3.15248 3.16546 3.18342 3.18892 3.20886 3.29245 3.31767 3.31845 3.33220 3.34494 3.37003 3.37433 3.68860 3.69930 3.70177 3.71389 3.74482 3.75321 3.76514 3.90376 3.90960 3.92318 3.92551 3.93398 3.93841 3.95468 5.00461 5.00759 5.01768 5.02124 5.03376 5.06294 5.06824 5.36628 5.38563 5.40934 5.42703 5.43435 5.47881 5.50331 5.65644 5.65868 5.67214 5.69410 5.69474 5.73427 5.74578 49.88057 49.88718 49.90352 49.91498 49.93424 49.94025 49.97873 1-A. 1.6965 -6.9179 -0.5130 7.1413 -54.7984 -37.5090 -53.7115 -4.4762 9.4663 0.9677 -6.1254 11.1640 -5.0385 -4.4762 9.4663 0.9677 26.8465 -48.8081 3.2968 18.5844 -9.5952 -23.4908 -10.4658 -26.8222 9.9647 5.7633 -949.7960 -455.8240 -442.0670 -121.3360 18.5753 36.9455 36.0312 56.8622 -11.0710 -211.6316 -239.0669 -122.6786 -12.9423 28.5703 3.4056 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:.2948,2.4615,-1.5135;.9417,2.002,-.9269;.5247,2.1826,-2.4084;-.6097,1.2103,2.6067;-1.7376,.9521,-.4669;-2.6221,1.3157,-.5941;-.5944,-2.1508,2.0225;-1.4069,-2.4059,2.4763;-1.1129,1.5524,-.9375;-.5379,-1.1764,2.1269;-.3706,.5997,1.8985;-.9773,.7973,1.1506;-.9307,-1.731,-.7417;-1.28,-.8179,-.7146;-.8612,-1.9854,.2018;1.7205,-1.2591,-1.3249;2.2315,-2.0045,-.9867;.7785,-1.4845,-1.1371;1.8855,1.0394,.2372;1.8999,.2005,-.2733;1.1897,.9024,.9101; 0.000000 0.986729 0.000000 0.965223 1.549649 0.000000 4.399924 3.939567 5.232970 0.000000 2.739342 2.914191 3.225153 3.284176 0.000000 3.265864 3.644488 3.734329 3.782410 0.964782 0.000000 5.879384 5.320256 6.297954 3.411546 4.139072 4.793269 0.000000 6.519626 6.043838 6.974685 3.705332 4.477489 4.975457 0.964949 0.000000 1.771873 2.103218 2.289609 3.596100 0.985981 1.565771 4.769139 5.235381 0.000000 5.213439 4.649490 5.742951 2.435493 3.563334 4.237768 0.981635 1.545595 4.143411 0.000000 3.943423 3.416397 4.675147 0.965190 2.754621 3.434459 2.762368 3.231299 3.082510 1.798491 0.000000 3.388910 3.074083 4.103847 1.557613 1.793875 2.453164 3.098128 3.493242 2.224558 2.245407 0.983191 0.000000 4.435541 4.180362 4.495788 4.468298 2.815212 3.487841 2.816021 3.322311 3.294276 2.947973 3.565956 3.158292 0.000000 3.724538 3.596240 3.889555 3.948941 1.844847 2.523461 3.120703 3.566535 2.386604 2.958657 3.108854 2.485816 0.978034 0.000000 4.904414 4.519324 5.109427 4.007432 3.137522 3.825147 1.847586 2.376572 3.725276 2.113093 3.130850 2.942305 0.979621 1.542207 0.000000 3.988806 3.376328 3.801151 5.194726 4.193292 5.101139 4.166486 5.054262 4.010299 4.125864 4.268251 4.199400 2.755301 3.093594 3.086072 0.000000 4.896221 4.209412 4.739806 5.596391 4.976434 5.893640 4.130708 5.039027 4.882482 4.248560 4.677258 4.765963 3.183414 3.716559 3.313279 0.964953 0.000000 3.993272 3.496648 3.889474 4.817164 3.566068 4.438484 3.508881 4.322275 3.583296 3.532976 3.857334 3.677360 1.771586 2.204660 2.175405 0.986620 1.550513 0.000000 2.759946 1.781137 3.187138 3.445226 3.691841 4.591893 4.417574 5.265334 3.260847 3.788654 2.836038 3.014716 4.069862 3.791535 4.085971 2.783936 3.298916 3.079605 0.000000 3.037518 2.142652 3.221598 3.951219 3.719332 4.668502 4.125650 5.028769 3.368328 3.687803 3.167195 3.265270 3.458583 3.368016 3.553518 1.807826 2.341072 2.200585 0.982164 0.000000 3.017436 2.155249 3.618489 2.492207 3.235319 4.118637 3.707176 4.487843 3.022890 2.964304 1.871668 2.182869 3.762848 3.420322 3.612158 3.154204 3.623983 3.171333 0.977564 1.548394 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:-2.881,-.4443,-.2644;-2.3705,-.0157,.4632;-3.2089,.285,-.8049;.6008,-2.2932,1.6897;-.5653,-1.5012,-1.2766;-.6855,-2.2546,-1.8671;2.9479,-.1521,.4466;3.6163,-.7837,.1543;-1.4666,-1.1825,-1.0351;2.2157,-.7005,.8025;.6356,-1.4609,1.2022;.2344,-1.642,.323;1.199,.6683,-1.6023;.5824,-.0908,-1.588;1.8964,.4184,-.9613;-.2068,2.5114,-.1128;.432,3.1197,.2784;.328,1.8975,-.6701;-1.2257,.628,1.6663;-.8413,1.3393,1.1086;-.5631,-.0901,1.6348; 1.3464397 0.9539127 0.8525223 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= 2.51D-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 6.67467666e-01 -2.72170123e+00 -2.01831730e-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 -0.000964015 0.002019763 0.000406833 0.001540632 -0.000663829 0.000895413 0.000393820 -0.000114883 -0.003503083 -0.000365386 0.001448204 0.002343078 0.000812117 -0.002664147 0.000458434 -0.002661659 0.000918953 -0.000070489 0.001707771 -0.002445404 -0.001441556 -0.002931025 -0.001611612 0.001683442 0.000107560 0.000764235 -0.000627241 0.000761056 0.003421041 0.000325773 0.002572171 -0.001375369 -0.000014703 -0.001135408 0.000372457 -0.001823594 0.000101939 -0.001791792 -0.002495824 -0.001629925 0.003705755 0.000199757 0.000293782 -0.001090953 0.002500610 0.001831352 0.001436013 -0.001807971 0.002090287 -0.002288556 0.001195002 -0.002313810 -0.000403104 -0.000196570 0.002176977 0.002450945 0.000014546 0.000200230 -0.001609844 -0.000950410 -0.002588467 -0.000477874 0.002908551 0.003705755 0.001712888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361337739273 -535.361338225510 -0.000000486237 -535.361338225876 -0.000000000366 -535.361338232186 -0.000000006311 -535.361338232283 -0.000000000096 -535.361338232293 -0.000000000010 -535.361338232 6 5.335127851569e+02 -2.045544324243e+03 5.868258474739e+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) PT5785.300S Mon Apr 24 16:41:17 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 -0.723470 0.406495 0.311859 0.337027 -0.776733 0.346842 -0.732296 0.316353 0.428983 0.405953 -0.724833 0.405115 -0.744079 0.371946 0.384854 -0.742021 0.310731 0.413354 -0.771138 0.414143 0.360912 -0.00000 -19.13202 -19.13123 -19.12366 -19.12325 -19.12106 -19.11391 -19.11275 -1.02980 -1.01794 -1.01406 -1.01126 -1.00782 -0.99452 -0.99234 -0.54957 -0.53924 -0.53165 -0.52947 -0.52668 -0.52186 -0.51998 -0.43314 -0.42111 -0.41085 -0.39847 -0.39712 -0.39076 -0.37446 -0.33241 -0.32800 -0.32526 -0.32231 -0.31995 -0.31539 -0.31393 0.00740 0.04502 0.05021 0.06305 0.07587 0.10063 0.10626 0.11179 0.11487 0.13630 0.14249 0.14939 0.15577 0.15911 0.16521 0.16613 0.17870 0.18399 0.19288 0.20791 0.21451 0.22734 0.22769 0.23262 0.24114 0.24483 0.25656 0.26783 0.27169 0.27298 0.27583 0.27907 0.28367 0.29037 0.30680 0.35921 0.36781 0.37978 0.42677 0.44306 0.46993 0.47649 0.49492 0.51503 0.53226 0.54386 0.55169 0.56057 0.57543 0.58149 0.59955 0.60834 0.62560 0.64335 0.65975 0.67318 0.91302 0.93669 0.95949 0.96754 0.97731 0.99729 1.01504 1.02375 1.02817 1.03622 1.04850 1.06198 1.06426 1.07406 1.07525 1.08123 1.09028 1.09478 1.11225 1.12341 1.13969 1.23299 1.23546 1.23937 1.25186 1.26959 1.28027 1.29937 1.32034 1.33937 1.34628 1.35829 1.37272 1.38609 1.39684 1.41709 1.44016 1.45330 1.47321 1.48186 1.51205 1.56586 1.57681 1.59945 1.60354 1.63397 1.63887 1.67380 1.68003 1.70487 1.71612 1.72289 1.75840 1.79614 1.81810 1.83187 2.02254 2.02523 2.03373 2.04490 2.06602 2.20209 2.26174 2.28765 2.30830 2.33025 2.33923 2.36427 2.42203 2.43822 2.54374 2.56500 2.57871 2.59847 2.61019 2.68087 2.68998 2.70625 2.71420 2.74291 2.75957 2.77331 2.80115 2.84748 3.06507 3.07361 3.08076 3.08582 3.09001 3.10240 3.12512 3.13793 3.14636 3.15374 3.16626 3.18276 3.18668 3.20496 3.28716 3.30863 3.31550 3.32443 3.33236 3.35566 3.36413 3.68952 3.69930 3.70099 3.71258 3.73701 3.74671 3.75074 3.89893 3.90754 3.91362 3.91688 3.92779 3.93226 3.94867 4.99996 5.00565 5.00925 5.01394 5.02642 5.05889 5.06472 5.34377 5.37306 5.39880 5.42230 5.43969 5.47396 5.48970 5.64493 5.64893 5.65912 5.68072 5.68623 5.73130 5.74074 49.87083 49.87832 49.90015 49.90381 49.92846 49.93339 49.96756 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 -0.712750 0.389742 0.311886 0.339751 -0.758448 0.350988 -0.737879 0.323480 0.412753 0.402096 -0.711477 0.390422 -0.750657 0.380803 0.380707 -0.753037 0.320402 0.413500 -0.766206 0.399901 0.374024 -0.00000 8.18561544e-01 -2.41537419e+00 -5.23344159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0806 -6.1393 -1.3302 6.6173 -51.0185 -34.8991 -53.8733 -5.8646 9.2799 2.2591 -4.4216 11.6978 -7.2763 -5.8646 9.2799 2.2591 30.8054 -29.1376 -6.1218 20.5551 -9.0023 -23.5717 -7.2523 -30.5647 9.5867 0.9423 -856.8765 -412.5148 -444.2179 -141.7903 23.9544 39.6154 33.3840 58.1420 5.5409 -229.1100 -239.2960 -117.0416 -9.9432 23.8823 1.6345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3613382 5.233E-9 1.34E-5 2.1762358,-6.8111015,4.6348657,-7.667326,-5.5207531,-1.310443 C01 [X(H14O7)] -2.2409903 0.5540681 1.2037175 -0.000023693 -0.000014190 0.000006288 -0.000001350 0.000011100 -0.000010936 0.000020720 0.000006784 0.000000293 -0.000001644 0.000002563 -0.000005922 0.000028934 0.000023119 0.000023279 -0.000001524 -0.000014086 -0.000006067 0.000028505 0.000001838 0.000030601 -0.000014767 0.000001975 -0.000019566 -0.000003015 0.000010746 -0.000008372 -0.000001164 -0.000014281 -0.000005413 -0.000018916 -0.000008054 0.000016601 -0.000003162 -0.000007381 -0.000009722 0.000016653 0.000005234 0.000011068 -0.000011250 0.000007776 0.000006245 -0.000015769 0.000000745 -0.000029674 0.000007861 0.000003871 0.000001851 -0.000002426 0.000003910 0.000002022 -0.000017838 -0.000006980 0.000003529 -0.000014599 -0.000010870 0.000012236 0.000005643 -0.000010488 0.000003626 0.000022800 0.000006669 -0.000021966 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:.2948,2.4615,-1.5135;.9417,2.002,-.9269;.5247,2.1826,-2.4084;-.6097,1.2103,2.6067;-1.7376,.9521,-.4669;-2.6221,1.3157,-.5941;-.5944,-2.1508,2.0225;-1.4069,-2.4059,2.4763;-1.1129,1.5524,-.9375;-.5379,-1.1764,2.1269;-.3706,.5997,1.8985;-.9773,.7973,1.1506;-.9307,-1.731,-.7417;-1.28,-.8179,-.7146;-.8612,-1.9854,.2018;1.7205,-1.2591,-1.3249;2.2315,-2.0045,-.9867;.7785,-1.4845,-1.1371;1.8855,1.0394,.2372;1.8999,.2005,-.2733;1.1897,.9024,.9101; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF65 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:.2948,2.4615,-1.5135;.9417,2.002,-.9269;.5247,2.1826,-2.4084;-.6097,1.2103,2.6067;-1.7376,.9521,-.4669;-2.6221,1.3157,-.5941;-.5944,-2.1508,2.0225;-1.4069,-2.4059,2.4763;-1.1129,1.5524,-.9375;-.5379,-1.1764,2.1269;-.3706,.5997,1.8985;-.9773,.7973,1.1506;-.9307,-1.731,-.7417;-1.28,-.8179,-.7146;-.8612,-1.9854,.2018;1.7205,-1.2591,-1.3249;2.2315,-2.0045,-.9867;.7785,-1.4845,-1.1371;1.8855,1.0394,.2372;1.8999,.2005,-.2733;1.1897,.9024,.9101; Optimization 7H2O-solo/ CONF65 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/CONF65/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 1 1 1 2 4 5 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 9 19 11 6 9 12 14 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9867 0.9652 1.7719 1.7811 0.9652 0.9648 0.986 1.7939 1.8448 0.9649 0.9816 1.8476 1.7985 0.9832 0.978 0.9796 1.7716 0.965 0.9866 1.8078 0.9822 0.9776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 12 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 12 14 12 14 14 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 105.0971 95.0921 110.0221 106.7619 122.685 124.839 102.3817 111.279 86.1695 105.1193 111.4409 91.3899 120.5653 106.1495 103.7506 103.9576 102.7613 100.5282 105.2096 111.545 99.6979 97.4535 98.5381 104.3907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 7 5 5 7 13 16 1 1 7 5 5 7 13 16 2 9 10 12 14 15 18 20 2 9 10 12 14 15 18 20 19 5 11 11 13 13 16 19 19 5 11 11 13 13 16 19 5 16 13 2 8 12 1 3 5 16 13 2 8 12 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.9607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3613 166.9458 169.7375 175.1234 170.4166 175.0295 173.15 180.5177 169.9091 183.7435 191.8209 187.8888 175.1484 177.6677 176.0198 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 2 2 2 3 3 3 3 3 9 9 6 6 9 9 14 14 6 6 9 9 12 12 8 8 15 15 8 8 10 10 14 14 15 15 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 5 5 5 5 5 5 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 19 19 19 19 6 12 14 6 12 14 20 21 20 21 4 10 4 10 4 10 15 18 15 18 15 18 4 12 4 12 14 18 14 18 17 20 17 20 2 21 2 21 160.368 31.0421 -56.3096 -93.2722 137.4019 50.0503 -35.7541 -141.0258 75.0497 -30.222 -27.5521 103.9967 93.095 -135.3562 -156.5096 -24.9608 -103.631 153.7884 123.7244 21.1438 22.957 -79.6236 39.4985 -79.1152 149.8245 31.2108 81.812 -174.0053 -23.7802 80.4026 154.3117 39.2803 47.7456 -67.2858 174.8358 -85.727 -74.4834 24.9539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00077 0.00088 0.00097 0.00118 0.00162 0.00209 0.00272 0.00326 0.00371 0.00466 0.00572 0.00622 0.00709 0.00774 0.00855 0.00897 0.00977 0.01036 0.01118 0.01138 0.01176 0.01273 0.01327 0.01364 0.01487 0.01516 0.01587 0.01609 0.01834 0.01929 0.02081 0.02129 0.02252 0.03266 0.04451 0.05175 0.05403 0.05688 0.06142 0.06620 0.06991 0.08600 0.28216 0.43101 0.43319 0.43544 0.44577 0.45290 0.45392 0.46421 0.46939 0.48164 0.52613 0.52693 0.52700 0.52733 0.52827 Angle between quadratic step and forces= 64.56 degrees. 1 2 3 0.00155959 0.00000359 0.00000000 0.00000317 0.00000166 0.00000166 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.86465 1.82401 3.34836 3.36586 1.82395 1.82317 1.86323 3.38993 3.48626 1.82349 1.85502 3.49143 3.39865 1.85796 1.84822 1.85121 3.34781 1.82350 1.86444 3.41630 1.85602 1.84733 1.83429 1.65967 1.92025 1.86335 2.14126 2.17885 1.78690 1.94219 1.50394 1.83468 1.94501 1.59505 2.10426 1.85266 1.81079 1.81440 1.79352 1.75455 1.83625 1.94683 1.74006 1.70088 1.71981 1.82196 2.98383 2.97337 2.91375 2.96248 3.05648 2.97433 3.05484 3.02204 3.15063 2.96547 3.20693 3.34791 3.27928 3.05692 3.10089 3.07213 2.79895 0.54179 -0.98279 -1.62791 2.39812 0.87354 -0.62403 -2.46136 1.30986 -0.52747 -0.48087 1.81509 1.62481 -2.36241 -2.73161 -0.43565 -1.80870 2.68411 2.15940 0.36903 0.40068 -1.38969 0.68938 -1.38082 2.61493 0.54473 1.42789 -3.03697 -0.41504 1.40329 2.69325 0.68557 0.83332 -1.17436 3.05146 -1.49622 -1.29998 0.43553 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00046 0.00051 -0.00001 -0.00001 -0.00001 -0.00116 -0.00140 0.00001 -0.00003 0.00204 0.00024 0.00001 0.00010 -0.00011 -0.00092 -0.00001 0.00008 -0.00055 0.00004 -0.00011 -0.00008 -0.00029 0.00347 0.00022 0.00245 -0.00372 0.00278 0.00041 -0.00103 -0.00013 -0.00456 -0.00133 0.00110 -0.00009 0.00098 0.00014 0.00039 -0.00049 0.00001 -0.00082 -0.00047 0.00096 0.00060 -0.00002 -0.00025 -0.00060 0.00038 0.00008 0.00116 0.00004 -0.00004 0.00041 -0.00031 -0.00152 -0.00005 -0.00054 -0.00065 -0.00020 -0.00029 -0.00026 0.00415 -0.00049 0.00005 0.00419 -0.00045 0.00009 -0.00352 -0.00370 -0.00000 -0.00018 -0.00573 -0.00373 -0.00112 0.00088 -0.00102 0.00098 -0.00190 -0.00170 0.00193 0.00213 -0.00082 -0.00062 0.00535 0.00397 0.00008 -0.00129 0.00014 0.00046 0.00124 0.00156 -0.00318 -0.00201 -0.00328 -0.00210 0.00109 0.00200 0.00052 0.00142 -0.00004 0.00000 -0.00046 0.00051 -0.00001 -0.00001 -0.00001 -0.00116 -0.00140 0.00001 -0.00003 0.00204 0.00024 0.00001 0.00010 -0.00011 -0.00092 -0.00001 0.00008 -0.00055 0.00004 -0.00011 -0.00008 -0.00029 0.00347 0.00021 0.00245 -0.00372 0.00278 0.00041 -0.00103 -0.00014 -0.00456 -0.00133 0.00110 -0.00009 0.00098 0.00014 0.00039 -0.00049 0.00001 -0.00082 -0.00047 0.00096 0.00060 -0.00002 -0.00025 -0.00059 0.00038 0.00008 0.00116 0.00004 -0.00004 0.00041 -0.00031 -0.00151 -0.00005 -0.00054 -0.00065 -0.00020 -0.00029 -0.00026 0.00415 -0.00049 0.00005 0.00419 -0.00045 0.00009 -0.00352 -0.00370 -0.00000 -0.00018 -0.00573 -0.00373 -0.00112 0.00088 -0.00102 0.00098 -0.00190 -0.00170 0.00193 0.00213 -0.00082 -0.00062 0.00535 0.00397 0.00009 -0.00129 0.00014 0.00047 0.00124 0.00156 -0.00318 -0.00201 -0.00328 -0.00210 0.00109 0.00200 0.00052 0.00142 1.86461 1.82401 3.34789 3.36637 1.82394 1.82316 1.86322 3.38878 3.48486 1.82350 1.85499 3.49348 3.39890 1.85797 1.84832 1.85110 3.34689 1.82349 1.86452 3.41575 1.85606 1.84722 1.83421 1.65938 1.92371 1.86356 2.14370 2.17513 1.78968 1.94259 1.50292 1.83454 1.94045 1.59373 2.10536 1.85256 1.81177 1.81454 1.79392 1.75406 1.83626 1.94600 1.73959 1.70184 1.72042 1.82194 2.98358 2.97277 2.91413 2.96256 3.05764 2.97437 3.05480 3.02245 3.15031 2.96396 3.20688 3.34737 3.27863 3.05672 3.10059 3.07187 2.80310 0.54130 -0.98274 -1.62372 2.39767 0.87363 -0.62755 -2.46506 1.30986 -0.52765 -0.48661 1.81135 1.62370 -2.36153 -2.73263 -0.43467 -1.81060 2.68241 2.16133 0.37116 0.39986 -1.39031 0.69473 -1.37685 2.61502 0.54344 1.42803 -3.03650 -0.41380 1.40485 2.69006 0.68356 0.83004 -1.17646 3.05255 -1.49422 -1.29946 0.43695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.006166 0.001559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.645181e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.8539855847 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) -0.0182262530 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986729 0.000000 0.965223 1.549649 0.000000 4.399924 3.939567 5.232970 0.000000 2.739342 2.914191 3.225153 3.284176 0.000000 3.265864 3.644488 3.734329 3.782410 0.964782 0.000000 5.879384 5.320256 6.297954 3.411546 4.139072 4.793269 0.000000 6.519626 6.043838 6.974685 3.705332 4.477489 4.975457 0.964949 0.000000 1.771873 2.103218 2.289609 3.596100 0.985981 1.565771 4.769139 5.235381 0.000000 5.213439 4.649490 5.742951 2.435493 3.563334 4.237768 0.981635 1.545595 4.143411 0.000000 3.943423 3.416397 4.675147 0.965190 2.754621 3.434459 2.762368 3.231299 3.082510 1.798491 0.000000 3.388910 3.074083 4.103847 1.557613 1.793875 2.453164 3.098128 3.493242 2.224558 2.245407 0.983191 0.000000 4.435541 4.180362 4.495788 4.468298 2.815212 3.487841 2.816021 3.322311 3.294276 2.947973 3.565956 3.158292 0.000000 3.724538 3.596240 3.889555 3.948941 1.844847 2.523461 3.120703 3.566535 2.386604 2.958657 3.108854 2.485816 0.978034 0.000000 4.904414 4.519324 5.109427 4.007432 3.137522 3.825147 1.847586 2.376572 3.725276 2.113093 3.130850 2.942305 0.979621 1.542207 0.000000 3.988806 3.376328 3.801151 5.194726 4.193292 5.101139 4.166486 5.054262 4.010299 4.125864 4.268251 4.199400 2.755301 3.093594 3.086072 0.000000 4.896221 4.209412 4.739806 5.596391 4.976434 5.893640 4.130708 5.039027 4.882482 4.248560 4.677258 4.765963 3.183414 3.716559 3.313279 0.964953 0.000000 3.993272 3.496648 3.889474 4.817164 3.566068 4.438484 3.508881 4.322275 3.583296 3.532976 3.857334 3.677360 1.771586 2.204660 2.175405 0.986620 1.550513 0.000000 2.759946 1.781137 3.187138 3.445226 3.691841 4.591893 4.417574 5.265334 3.260847 3.788654 2.836038 3.014716 4.069862 3.791535 4.085971 2.783936 3.298916 3.079605 0.000000 3.037518 2.142652 3.221598 3.951219 3.719332 4.668502 4.125650 5.028769 3.368328 3.687803 3.167195 3.265270 3.458583 3.368016 3.553518 1.807826 2.341072 2.200585 0.982164 0.000000 3.017436 2.155249 3.618489 2.492207 3.235319 4.118637 3.707176 4.487843 3.022890 2.964304 1.871668 2.182869 3.762848 3.420322 3.612158 3.154204 3.623983 3.171333 0.977564 1.548394 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:-2.881,-.4443,-.2644;-2.3705,-.0157,.4632;-3.2089,.285,-.8049;.6008,-2.2932,1.6897;-.5653,-1.5012,-1.2766;-.6855,-2.2546,-1.8671;2.9479,-.1521,.4466;3.6163,-.7837,.1543;-1.4666,-1.1825,-1.0351;2.2157,-.7005,.8025;.6356,-1.4609,1.2022;.2344,-1.642,.323;1.199,.6683,-1.6023;.5824,-.0908,-1.588;1.8964,.4184,-.9613;-.2068,2.5114,-.1128;.432,3.1197,.2784;.328,1.8975,-.6701;-1.2257,.628,1.6663;-.8413,1.3393,1.1086;-.5631,-.0901,1.6348; 1.3464397 0.9539127 0.8525223 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= 2.51D-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 -535.361338232286 -535.361338232 1 5.335127859759e+02 -2.045544340039e+03 5.868258624504e+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= 2.98D+01 1.20D+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= 9.90D-01 1.40D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.00D-02 1.59D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.71D-05 6.86D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.94D-08 3.08D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.98D-11 7.35D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 5.02D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.696 -0.767 75.400 0.956 0.399 74.875 71.836 -0.598 70.979 1.190 0.491 69.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1973S Mon Apr 24 16:45:25 2023 -19.13202 -19.13123 -19.12366 -19.12325 -19.12106 -19.11391 -19.11275 -1.02980 -1.01794 -1.01406 -1.01126 -1.00782 -0.99452 -0.99234 -0.54957 -0.53924 -0.53165 -0.52947 -0.52668 -0.52186 -0.51998 -0.43314 -0.42111 -0.41085 -0.39847 -0.39712 -0.39076 -0.37446 -0.33241 -0.32800 -0.32526 -0.32231 -0.31995 -0.31539 -0.31393 0.00740 0.04502 0.05021 0.06305 0.07587 0.10063 0.10626 0.11179 0.11487 0.13630 0.14249 0.14939 0.15577 0.15911 0.16521 0.16613 0.17870 0.18399 0.19288 0.20791 0.21451 0.22734 0.22769 0.23262 0.24114 0.24483 0.25656 0.26783 0.27169 0.27298 0.27583 0.27907 0.28367 0.29037 0.30680 0.35921 0.36781 0.37978 0.42677 0.44306 0.46993 0.47649 0.49492 0.51503 0.53226 0.54386 0.55169 0.56057 0.57543 0.58149 0.59955 0.60834 0.62560 0.64335 0.65975 0.67318 0.91302 0.93669 0.95949 0.96754 0.97731 0.99729 1.01504 1.02375 1.02817 1.03622 1.04850 1.06198 1.06426 1.07406 1.07525 1.08123 1.09028 1.09478 1.11225 1.12341 1.13969 1.23299 1.23546 1.23937 1.25186 1.26959 1.28027 1.29937 1.32034 1.33937 1.34628 1.35829 1.37272 1.38609 1.39684 1.41709 1.44016 1.45330 1.47321 1.48186 1.51205 1.56586 1.57681 1.59945 1.60354 1.63397 1.63887 1.67380 1.68003 1.70487 1.71612 1.72289 1.75840 1.79614 1.81810 1.83187 2.02254 2.02524 2.03373 2.04490 2.06602 2.20209 2.26174 2.28765 2.30830 2.33025 2.33923 2.36427 2.42203 2.43822 2.54374 2.56500 2.57871 2.59847 2.61019 2.68087 2.68998 2.70625 2.71420 2.74291 2.75957 2.77331 2.80115 2.84748 3.06507 3.07361 3.08076 3.08582 3.09001 3.10240 3.12512 3.13793 3.14636 3.15374 3.16626 3.18276 3.18668 3.20496 3.28716 3.30863 3.31550 3.32443 3.33236 3.35566 3.36413 3.68952 3.69930 3.70099 3.71258 3.73701 3.74671 3.75074 3.89893 3.90754 3.91362 3.91688 3.92779 3.93226 3.94867 4.99996 5.00565 5.00925 5.01394 5.02642 5.05889 5.06472 5.34377 5.37306 5.39879 5.42230 5.43969 5.47396 5.48970 5.64493 5.64893 5.65912 5.68072 5.68623 5.73130 5.74074 49.87083 49.87832 49.90015 49.90381 49.92846 49.93339 49.96756 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 -0.712750 0.389742 0.311886 0.339751 -0.758448 0.350988 -0.737879 0.323480 0.412753 0.402096 -0.711477 0.390422 -0.750657 0.380803 0.380707 -0.753038 0.320402 0.413500 -0.766206 0.399901 0.374024 -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 -0.011122 0.005293 -0.012303 0.018696 0.010852 -0.019135 0.007718 0.00000 8.18561654e-01 -2.41537427e+00 -5.23344180e-01 7.76960890e+01 -7.67490915e-01 7.53999629e+01 9.56473196e-01 3.99230476e-01 7.48754401e+01 -14.4074 -12.5617 -0.0012 -0.0009 -0.0006 4.3074 36.4888 40.6992 49.0705 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 35.9295 40.6014 48.9350 63.6331 71.9281 90.8846 165.4285 184.2280 189.9703 196.7865 202.5368 214.1451 220.8311 236.2636 240.5873 243.3377 249.0508 251.5286 255.6021 278.1140 385.3554 398.5491 432.3696 437.0633 450.7668 516.9409 561.9672 609.5259 667.5964 691.0302 704.6343 731.4328 768.6790 783.2210 824.8999 857.3764 1592.2946 1599.9686 1613.6658 1624.3786 1628.0762 1648.8034 1650.2138 3320.3107 3344.3632 3381.3961 3427.3267 3460.2381 3467.5608 3512.6968 3553.2517 3566.2623 3826.5806 3829.3460 3830.9546 3831.4818 3835.8612 5.5880 5.4831 5.2576 6.4150 7.0689 6.9557 3.3072 5.7680 5.0443 4.5619 5.2158 3.2885 3.5942 4.8516 1.2789 2.3825 1.0882 1.7237 1.2067 1.4296 1.0878 1.0619 1.0640 1.0666 1.0849 1.0376 1.0447 1.0512 1.0546 1.0397 1.0507 1.0359 1.0349 1.0541 1.0365 1.0374 1.0766 1.0757 1.0712 1.0727 1.0692 1.0703 1.0690 1.0655 1.0656 1.0645 1.0647 1.0607 1.0655 1.0571 1.0766 1.0693 1.0666 1.0673 1.0667 1.0678 1.0676 0.0043 0.0053 0.0074 0.0153 0.0215 0.0339 0.0533 0.1153 0.1073 0.1041 0.1261 0.0889 0.1033 0.1596 0.0436 0.0831 0.0398 0.0643 0.0464 0.0651 0.0952 0.0994 0.1172 0.1200 0.1299 0.1634 0.1944 0.2301 0.2769 0.2925 0.3074 0.3265 0.3603 0.3810 0.4155 0.4493 1.6083 1.6225 1.6433 1.6676 1.6697 1.7143 1.7152 6.9208 7.0221 7.1713 7.3685 7.4828 7.5487 7.6854 8.0088 8.0129 9.2020 9.2208 9.2238 9.2356 9.2554 7.5108 7.1023 7.7916 3.6076 1.5167 2.7317 1.9795 12.3921 17.2736 7.8099 34.1334 38.5655 92.2885 81.4545 134.0897 51.9718 181.4951 17.4677 305.1498 127.6189 282.5623 12.8789 164.2921 88.6486 59.3171 51.6994 81.0977 29.8437 495.8741 135.1637 778.6675 53.7365 75.7589 741.1224 59.3752 19.2516 295.3310 84.8461 13.6561 185.4123 113.0624 67.9318 102.3340 210.5036 1617.0591 1846.3913 428.6295 1581.0095 588.7734 585.1537 1030.3936 743.5570 118.1189 149.5518 118.0332 122.3503 144.0229 0.09 0.25 -0.12 0.11 0.13 -0.06 0.30 0.32 -0.15 0.13 -0.13 -0.01 -0.03 -0.17 0.02 -0.13 -0.14 0.00 -0.17 0.28 0.08 -0.02 0.39 0.17 0.01 -0.03 -0.01 -0.09 0.16 0.04 0.04 -0.13 -0.02 0.02 -0.16 0.00 -0.13 -0.10 -0.07 -0.09 -0.13 -0.04 -0.14 -0.01 -0.03 0.06 -0.05 0.06 0.14 -0.10 -0.02 -0.05 -0.07 -0.02 0.12 -0.08 0.05 0.14 -0.07 0.08 0.09 -0.11 0.01 -0.00 -0.04 0.21 0.05 -0.03 0.16 -0.17 -0.04 0.31 -0.12 -0.17 -0.19 -0.07 0.13 -0.13 -0.13 0.17 -0.16 -0.08 0.07 0.24 0.03 0.16 0.31 -0.05 0.11 -0.02 -0.07 -0.02 0.11 -0.05 -0.14 -0.13 -0.04 -0.04 -0.15 0.14 -0.02 -0.00 0.10 0.01 -0.03 0.05 -0.00 0.10 -0.10 -0.04 -0.21 -0.19 0.11 -0.29 -0.00 -0.02 -0.14 0.18 0.02 0.03 0.11 -0.02 -0.06 0.14 -0.01 -0.04 -0.09 -0.23 0.10 -0.06 -0.11 0.01 -0.26 -0.31 0.09 -0.03 0.02 -0.04 -0.05 -0.00 -0.04 -0.01 -0.02 -0.02 -0.10 0.16 0.05 -0.02 0.19 0.17 -0.07 -0.09 0.00 -0.09 0.12 0.03 -0.05 0.03 -0.04 -0.04 0.02 -0.04 -0.01 -0.03 -0.09 -0.04 -0.01 -0.06 -0.02 -0.02 -0.07 0.34 0.07 0.13 0.50 -0.19 0.27 0.20 0.02 0.03 -0.05 0.04 -0.12 0.03 0.03 -0.07 -0.06 0.02 -0.06 0.13 -0.09 0.01 0.16 -0.01 -0.06 0.10 -0.15 -0.05 -0.15 -0.09 0.07 0.05 -0.18 -0.03 0.05 -0.12 -0.10 -0.08 -0.11 0.02 -0.12 -0.08 -0.13 0.05 -0.18 -0.02 -0.06 -0.15 0.01 -0.04 -0.14 -0.01 -0.02 -0.18 -0.01 -0.20 0.09 0.19 -0.15 0.05 0.13 -0.17 0.06 0.15 -0.02 0.35 -0.03 0.03 0.30 -0.04 -0.08 0.26 0.02 0.17 0.10 -0.13 0.14 0.15 -0.09 0.17 0.10 -0.16 -0.25 0.07 -0.04 -0.14 0.02 -0.08 -0.15 0.10 -0.07 0.17 0.06 -0.09 -0.21 -0.04 0.06 -0.20 0.01 -0.00 0.27 0.07 0.11 0.30 0.12 0.06 -0.21 -0.03 0.03 0.28 0.01 0.03 0.22 0.02 -0.15 0.10 0.01 -0.09 -0.04 -0.12 0.23 -0.05 -0.11 0.26 0.01 -0.10 0.18 -0.01 0.08 -0.02 -0.01 0.04 0.04 0.01 0.02 0.06 0.01 -0.10 -0.19 -0.03 -0.03 -0.12 0.06 -0.04 -0.21 0.19 -0.03 0.03 0.11 0.00 0.06 0.12 -0.05 0.05 -0.12 0.31 -0.14 -0.07 -0.18 -0.26 -0.19 -0.26 -0.14 0.13 0.01 0.06 0.09 -0.06 0.10 -0.01 -0.12 -0.13 0.05 0.08 0.01 -0.11 0.27 -0.21 -0.05 0.17 -0.21 -0.07 -0.14 0.10 -0.01 -0.19 0.02 -0.03 -0.13 0.06 -0.01 -0.05 0.07 0.03 -0.03 -0.01 -0.06 -0.12 0.10 -0.06 0.13 0.20 -0.10 0.14 0.19 -0.06 0.13 0.08 -0.08 0.03 0.03 -0.04 0.01 0.01 0.10 0.04 -0.07 -0.01 0.05 -0.13 -0.03 -0.20 0.09 -0.06 -0.53 0.52 -0.05 -0.03 0.02 -0.06 -0.04 0.04 -0.02 -0.18 0.09 -0.10 -0.02 -0.05 -0.03 0.05 -0.13 -0.07 0.06 -0.13 0.20 0.13 -0.07 0.22 0.14 -0.14 0.14 0.11 -0.01 -0.03 0.06 0.04 -0.10 0.11 0.06 0.03 0.13 0.03 0.02 -0.04 0.02 -0.01 -0.01 0.03 0.02 -0.04 -0.05 -0.04 0.01 0.01 -0.06 0.07 -0.01 -0.05 -0.04 -0.04 0.08 -0.20 -0.09 -0.01 -0.07 -0.06 -0.07 -0.10 -0.01 -0.13 0.13 -0.24 -0.06 0.28 -0.41 0.01 -0.05 -0.02 0.05 -0.02 -0.11 0.04 -0.14 -0.00 0.01 -0.07 0.00 0.17 0.02 0.31 0.18 0.02 0.16 0.14 -0.04 0.35 0.04 -0.14 -0.03 -0.06 -0.04 -0.03 0.16 -0.16 0.07 -0.08 0.19 0.02 -0.04 0.11 -0.06 -0.13 0.16 0.09 0.06 0.04 0.07 0.19 -0.03 0.04 0.03 0.10 0.17 -0.32 0.38 0.26 -0.00 0.02 -0.00 -0.00 0.04 -0.03 -0.12 0.02 -0.08 -0.18 -0.03 -0.12 -0.00 0.03 -0.02 -0.10 0.07 0.04 -0.13 0.24 0.04 -0.05 0.09 0.03 0.02 0.02 0.16 0.02 0.02 0.09 0.01 -0.03 0.16 0.00 -0.13 0.01 -0.05 -0.09 0.03 0.06 -0.11 0.02 0.17 -0.22 -0.21 0.14 -0.15 -0.15 0.21 -0.19 -0.22 -0.16 0.01 -0.03 -0.12 -0.09 -0.01 -0.17 0.09 0.08 -0.25 0.08 0.33 0.00 -0.10 -0.17 -0.03 0.07 -0.38 0.08 0.08 -0.09 0.09 0.09 -0.08 0.02 -0.08 -0.19 0.16 0.09 0.04 -0.10 -0.00 0.19 0.01 -0.12 0.18 0.10 -0.03 -0.01 0.08 -0.01 -0.02 0.08 -0.03 0.02 0.04 0.17 -0.07 0.03 0.25 -0.18 0.04 0.13 -0.01 0.05 -0.15 0.17 0.01 -0.12 0.21 0.04 -0.16 0.06 -0.00 -0.11 -0.16 -0.13 -0.13 -0.07 0.06 -0.09 -0.17 0.14 0.03 -0.26 0.01 0.15 0.16 0.19 0.03 0.28 -0.16 -0.02 -0.04 -0.17 -0.02 -0.06 -0.06 0.05 0.06 -0.17 -0.03 -0.05 0.03 0.10 -0.15 -0.04 0.19 -0.15 -0.02 -0.10 0.12 -0.06 -0.07 0.15 -0.03 -0.10 0.13 0.10 0.11 -0.14 0.14 0.18 -0.31 0.06 -0.02 -0.05 0.04 -0.11 0.23 -0.02 -0.09 0.25 0.03 -0.11 0.09 0.19 -0.02 0.01 0.12 0.00 0.06 0.15 -0.04 0.01 -0.60 -0.09 -0.01 -0.09 0.07 0.11 -0.14 -0.13 0.37 0.12 0.10 -0.08 0.24 0.21 -0.05 -0.08 0.11 0.15 0.24 -0.01 -0.05 -0.15 -0.11 -0.02 -0.16 0.06 -0.06 0.05 -0.05 -0.01 0.04 -0.04 0.03 0.06 -0.03 -0.01 -0.01 0.08 -0.01 -0.02 0.07 0.01 -0.00 0.07 0.03 -0.09 -0.07 -0.04 -0.07 -0.03 0.03 -0.07 -0.06 -0.04 -0.15 -0.05 -0.10 -0.14 -0.01 -0.15 -0.03 -0.09 -0.22 -0.60 0.01 0.01 0.06 0.02 0.05 0.25 -0.19 0.28 0.12 0.04 0.02 0.15 0.09 -0.04 -0.00 -0.12 -0.04 0.17 -0.02 -0.00 -0.14 -0.04 -0.04 -0.12 0.09 -0.08 -0.10 0.09 0.02 -0.05 0.05 0.01 -0.05 0.09 -0.05 0.02 -0.15 0.02 0.01 -0.08 -0.08 0.01 -0.13 -0.03 0.19 0.11 0.06 0.15 0.05 -0.05 0.10 0.03 -0.05 0.04 -0.12 -0.18 -0.03 -0.03 -0.20 -0.25 -0.18 -0.09 -0.03 0.09 0.16 -0.18 0.05 0.01 -0.18 0.11 -0.07 -0.08 -0.01 -0.06 0.10 0.03 0.27 -0.19 0.09 -0.04 -0.03 -0.02 0.01 0.06 0.03 0.07 -0.03 0.01 0.12 0.14 -0.14 -0.06 0.04 -0.05 0.00 0.10 -0.16 -0.02 -0.14 0.02 0.21 -0.29 0.31 0.01 -0.04 0.15 0.18 0.18 0.12 -0.01 0.15 0.14 -0.02 0.18 0.12 -0.04 -0.02 0.01 -0.00 -0.03 -0.03 0.03 -0.04 0.05 0.06 -0.14 0.03 0.03 0.05 0.01 0.01 0.08 0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.04 -0.06 0.04 0.01 -0.03 0.01 -0.03 -0.01 -0.00 0.00 -0.02 -0.00 0.01 -0.03 0.03 -0.07 -0.00 0.03 -0.07 0.01 0.00 -0.03 0.03 -0.06 0.06 -0.03 0.09 -0.59 0.74 -0.08 0.02 0.00 0.03 0.02 0.02 -0.08 -0.02 -0.12 0.04 0.03 -0.03 -0.06 0.06 0.07 -0.01 0.07 0.02 -0.16 0.05 0.11 -0.18 0.06 0.01 0.18 -0.02 0.07 0.27 0.28 -0.33 -0.03 0.01 -0.06 0.23 0.06 0.41 0.15 -0.03 -0.04 0.00 -0.02 -0.06 -0.04 -0.01 -0.11 0.00 -0.08 -0.12 0.01 -0.12 -0.00 -0.01 -0.10 0.09 0.07 -0.11 -0.07 -0.03 0.02 0.08 -0.12 0.34 -0.28 -0.01 0.04 0.10 -0.03 0.02 -0.03 -0.02 0.09 0.07 -0.03 0.02 -0.11 -0.03 -0.02 0.04 -0.01 -0.02 0.02 0.78 -0.05 -0.50 -0.00 0.02 0.03 -0.02 0.02 -0.02 -0.00 0.11 -0.13 -0.01 -0.00 -0.02 0.10 0.01 0.22 -0.02 -0.12 0.15 0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.03 0.00 0.01 -0.00 0.00 -0.02 0.02 0.02 0.03 -0.04 -0.03 -0.01 0.00 -0.00 -0.02 -0.02 0.06 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.03 0.04 0.01 0.02 0.00 0.14 0.02 -0.08 -0.15 -0.07 -0.08 0.07 0.08 -0.11 0.12 -0.48 0.59 -0.02 0.00 0.02 -0.15 0.04 -0.34 0.05 -0.06 -0.02 0.03 -0.05 0.06 0.05 -0.00 0.04 0.05 0.19 -0.01 -0.01 -0.10 -0.01 0.01 -0.12 -0.10 -0.09 -0.07 0.09 -0.03 0.03 0.06 -0.01 0.16 -0.17 -0.08 0.02 0.03 -0.01 -0.00 -0.03 0.02 0.03 0.03 0.02 0.02 0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.14 0.03 0.12 0.02 -0.04 -0.04 -0.00 0.01 -0.05 -0.01 -0.27 0.31 -0.02 -0.02 -0.05 0.39 0.04 0.76 -0.00 0.01 -0.04 0.01 -0.05 -0.01 0.03 0.00 0.03 0.00 0.08 0.02 -0.03 0.03 0.03 -0.01 0.02 -0.04 0.05 -0.07 -0.10 0.01 0.00 -0.03 0.01 -0.07 0.07 0.03 -0.03 0.01 -0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.01 -0.00 0.04 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.78 -0.26 -0.36 0.02 0.02 0.00 0.06 -0.06 0.10 0.06 0.03 -0.02 -0.10 -0.17 0.05 0.00 -0.02 -0.01 -0.10 0.23 -0.03 -0.13 -0.00 0.02 -0.05 -0.00 -0.02 0.00 -0.04 0.02 0.02 -0.05 0.06 0.06 -0.01 -0.03 -0.02 0.02 0.01 -0.04 -0.01 0.07 -0.00 0.03 0.02 0.04 0.00 -0.02 0.11 -0.05 -0.05 -0.02 -0.06 0.08 -0.00 -0.00 -0.00 -0.09 0.09 0.00 -0.05 -0.08 -0.08 -0.12 0.14 0.26 0.02 0.02 -0.01 -0.24 -0.06 0.13 0.02 0.02 -0.02 -0.33 -0.45 0.18 0.10 0.16 0.12 -0.22 0.46 0.15 0.02 -0.04 -0.03 0.02 -0.23 0.01 -0.01 0.00 0.02 0.06 -0.05 -0.01 0.07 -0.00 -0.07 -0.00 0.00 -0.00 0.02 -0.02 -0.01 -0.02 -0.04 0.03 -0.00 0.00 0.01 -0.05 0.04 0.03 -0.01 -0.00 -0.14 0.01 0.01 -0.00 0.14 -0.19 0.02 0.09 0.17 0.17 -0.25 -0.11 -0.17 -0.04 -0.01 0.01 0.41 0.01 -0.10 0.01 0.02 -0.01 -0.21 -0.26 0.08 -0.18 -0.27 -0.20 -0.10 0.27 0.17 0.03 -0.02 0.01 0.02 0.25 -0.04 0.00 -0.00 -0.01 -0.11 0.09 0.09 0.02 -0.07 -0.06 0.01 -0.01 -0.01 -0.17 0.10 0.11 0.18 0.09 0.05 -0.01 0.01 -0.00 -0.02 -0.03 -0.05 0.04 0.05 0.12 0.02 0.02 0.03 -0.04 0.44 -0.19 -0.26 -0.36 -0.32 -0.19 -0.17 -0.30 -0.00 -0.02 0.00 -0.01 0.09 -0.13 -0.00 -0.00 -0.01 -0.04 -0.06 0.05 0.00 -0.06 0.08 0.03 0.06 0.16 0.01 0.01 0.03 0.18 0.31 -0.12 0.01 0.00 0.00 -0.03 0.03 -0.07 -0.05 -0.05 0.05 -0.01 0.01 -0.00 0.08 -0.09 -0.00 -0.09 -0.02 -0.05 0.00 -0.02 0.00 0.16 -0.04 0.08 -0.11 -0.12 0.01 0.00 0.00 0.00 -0.09 0.12 -0.00 -0.08 -0.10 -0.08 0.03 0.03 0.03 0.02 -0.00 -0.01 -0.17 -0.02 0.06 -0.00 0.00 0.01 0.02 0.07 -0.10 0.09 0.09 0.11 0.04 -0.07 -0.00 -0.00 0.01 -0.00 0.04 -0.05 -0.01 -0.03 -0.01 -0.01 -0.16 0.10 -0.02 -0.04 -0.18 -0.06 0.03 -0.02 -0.03 -0.48 0.27 0.35 0.50 0.22 0.17 0.00 -0.00 0.01 0.02 -0.09 -0.09 -0.07 -0.07 -0.01 0.02 0.02 0.03 0.10 0.28 -0.18 -0.16 -0.22 -0.18 0.15 0.18 0.31 -0.03 0.03 -0.02 0.45 -0.11 0.07 0.00 0.00 0.01 0.02 0.04 -0.03 -0.19 -0.33 -0.15 -0.05 -0.03 -0.15 0.00 -0.01 -0.02 -0.18 -0.29 0.12 0.00 -0.00 -0.01 -0.02 0.02 0.19 0.07 0.08 -0.05 -0.00 -0.00 -0.01 -0.02 -0.02 0.06 0.03 0.01 0.01 -0.01 -0.01 0.01 0.03 0.03 0.09 -0.03 -0.03 -0.06 -0.00 -0.00 0.00 -0.02 0.02 0.00 0.01 -0.02 -0.03 -0.15 -0.05 -0.10 0.00 -0.01 -0.02 -0.12 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.05 0.11 0.00 -0.10 -0.03 -0.20 0.02 0.00 0.01 -0.03 0.16 0.00 -0.03 -0.01 -0.01 0.27 -0.25 0.52 0.34 0.48 -0.23 0.01 -0.00 -0.00 -0.07 0.05 0.05 0.06 0.06 -0.01 0.00 -0.00 -0.00 0.09 -0.08 -0.05 -0.04 -0.04 0.13 -0.00 -0.00 -0.00 0.01 -0.04 0.02 0.04 0.04 0.03 -0.05 0.11 0.15 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 0.05 0.01 0.03 -0.03 -0.01 0.03 0.01 0.01 0.00 -0.03 -0.12 -0.09 0.05 0.01 -0.01 0.01 -0.05 0.04 -0.05 -0.12 -0.02 0.14 -0.01 0.01 0.01 0.04 -0.01 -0.04 -0.08 0.17 -0.23 -0.01 0.03 -0.01 0.45 -0.37 -0.21 -0.32 -0.29 0.47 -0.02 -0.01 0.01 0.26 0.05 -0.21 0.02 -0.08 -0.11 -0.04 0.00 -0.00 0.01 -0.01 0.01 -0.09 0.05 -0.04 0.01 0.01 0.01 -0.03 -0.02 -0.02 0.04 0.22 -0.20 -0.09 0.02 -0.17 0.01 -0.01 -0.01 -0.39 0.12 0.15 -0.01 0.01 0.01 0.09 -0.08 -0.29 0.04 -0.16 -0.11 -0.00 0.01 -0.01 -0.03 -0.01 0.05 0.05 -0.13 0.19 -0.01 -0.02 -0.02 0.08 0.08 0.17 0.25 0.21 0.44 -0.01 0.00 0.00 0.13 0.04 -0.11 -0.04 -0.05 -0.05 0.03 0.00 -0.00 0.02 -0.01 -0.01 -0.13 -0.02 0.04 0.00 -0.00 -0.02 0.02 -0.03 0.09 0.06 0.07 0.05 0.05 0.03 0.13 -0.01 -0.00 -0.01 -0.10 0.01 0.03 0.02 -0.01 -0.02 -0.24 0.20 0.36 -0.25 0.21 0.36 0.01 -0.02 0.01 -0.02 -0.00 0.03 -0.02 0.27 -0.33 -0.01 -0.02 -0.00 -0.16 0.10 0.05 0.31 0.27 0.20 0.01 0.00 0.01 -0.06 0.05 0.02 0.04 -0.05 -0.07 0.03 -0.02 -0.02 -0.01 -0.00 0.02 0.12 0.02 -0.04 0.01 -0.01 -0.01 0.02 -0.04 0.09 -0.05 0.13 -0.30 0.01 0.03 0.05 0.01 -0.00 0.00 -0.13 0.05 0.05 -0.02 -0.01 0.00 0.37 -0.33 -0.36 -0.22 0.32 0.34 0.02 -0.01 0.00 -0.13 0.10 0.07 0.08 0.16 -0.12 0.00 -0.00 0.02 -0.16 -0.04 -0.15 -0.04 -0.03 -0.22 -0.02 -0.01 -0.01 0.38 -0.09 -0.22 0.02 0.07 0.08 0.05 0.05 0.07 -0.01 0.01 0.01 -0.02 -0.00 0.03 -0.01 -0.01 -0.01 0.03 0.03 0.00 -0.01 -0.04 0.05 0.18 -0.02 0.36 -0.02 0.00 -0.01 0.40 -0.19 -0.16 -0.01 0.00 -0.01 0.20 -0.17 -0.04 -0.02 0.21 0.09 -0.00 -0.00 -0.02 -0.08 0.00 0.11 0.08 -0.07 0.14 -0.01 0.01 -0.01 0.26 0.12 0.33 -0.03 -0.02 0.12 0.01 0.02 -0.02 -0.15 0.04 0.08 -0.14 -0.03 0.01 -0.01 0.03 0.04 -0.00 0.02 -0.01 0.04 0.04 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.40 0.48 -0.02 -0.00 -0.03 -0.01 -0.00 -0.01 0.12 -0.07 -0.05 -0.01 0.00 0.01 0.21 -0.18 -0.22 0.01 0.07 0.01 0.01 0.00 0.01 -0.02 0.05 -0.03 0.01 -0.02 0.03 0.00 -0.01 -0.00 -0.18 -0.12 -0.27 0.26 0.21 0.39 0.00 0.00 0.01 -0.05 0.07 0.01 0.01 -0.09 -0.11 0.09 0.03 0.04 -0.00 -0.01 0.01 0.05 -0.03 0.03 -0.02 -0.01 -0.01 0.02 0.06 -0.07 -0.01 0.21 -0.30 0.29 -0.03 0.58 -0.01 0.00 -0.02 -0.01 -0.07 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.13 0.17 -0.07 -0.22 -0.00 0.01 0.01 0.06 0.01 -0.09 -0.04 -0.10 0.10 0.00 -0.00 0.01 -0.21 -0.18 -0.37 0.09 0.06 0.15 0.01 0.00 -0.01 -0.37 0.01 0.25 -0.00 0.01 0.01 0.03 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 -0.02 0.00 -0.00 -0.01 0.02 -0.02 0.05 0.01 -0.07 0.09 0.09 0.02 0.20 0.01 -0.00 -0.01 -0.33 0.08 0.13 0.01 -0.00 -0.03 -0.05 0.04 0.15 -0.19 0.22 0.27 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.07 -0.36 0.46 0.01 -0.00 -0.02 0.16 0.05 0.16 -0.04 -0.04 0.07 -0.01 0.00 0.01 0.27 0.00 -0.19 -0.00 -0.03 -0.03 -0.06 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.04 0.01 0.00 0.00 -0.00 -0.04 0.06 0.01 0.11 -0.12 -0.17 0.02 -0.33 -0.01 0.00 0.01 0.28 -0.06 -0.11 0.01 -0.01 -0.02 -0.13 0.11 0.11 -0.20 0.12 0.25 -0.00 0.02 -0.00 0.04 0.02 -0.08 0.02 -0.32 0.38 0.00 0.01 0.02 -0.18 -0.20 -0.37 -0.04 -0.04 0.03 0.02 0.00 0.00 -0.44 0.06 0.29 0.03 -0.06 -0.08 -0.03 0.03 0.05 -0.02 -0.01 0.01 0.15 -0.05 0.04 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.04 0.21 -0.37 -0.09 -0.00 -0.19 -0.02 0.00 0.00 0.45 -0.14 -0.18 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.03 -0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 0.04 -0.04 -0.00 -0.01 -0.03 0.12 0.09 0.19 0.17 0.14 0.28 -0.01 -0.01 -0.00 0.01 0.10 -0.07 0.04 0.07 0.06 0.18 0.18 0.34 -0.03 -0.02 -0.02 0.38 -0.04 -0.04 0.00 -0.02 0.00 0.14 0.18 -0.08 0.19 0.35 0.30 -0.16 0.23 0.05 -0.01 -0.04 -0.01 0.06 0.49 -0.14 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.13 -0.08 0.05 0.08 0.08 -0.08 -0.08 -0.16 -0.04 -0.02 -0.02 0.41 -0.05 -0.03 -0.00 0.04 -0.00 -0.24 -0.30 0.12 0.19 0.35 0.30 0.25 -0.39 -0.10 0.01 0.02 0.01 -0.04 -0.24 0.07 -0.00 0.01 -0.01 0.09 -0.07 0.10 -0.07 -0.14 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 0.01 0.00 0.00 0.01 0.00 0.02 -0.11 0.05 -0.04 -0.06 -0.06 0.20 0.18 0.34 0.01 0.01 0.01 -0.18 0.03 0.00 -0.00 0.04 -0.00 -0.25 -0.32 0.13 -0.08 -0.15 -0.12 0.27 -0.42 -0.11 -0.02 -0.04 -0.01 0.08 0.49 -0.14 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.00 0.00 0.00 0.03 -0.02 -0.00 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.03 -0.00 0.04 0.01 -0.06 -0.00 0.01 0.43 -0.28 -0.29 0.61 0.36 0.20 -0.02 0.00 0.01 0.17 -0.12 -0.04 0.13 0.12 -0.13 -0.00 -0.06 -0.01 -0.19 0.67 -0.27 0.26 0.38 0.37 0.02 0.02 0.03 0.01 0.01 0.01 -0.16 0.02 0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.08 -0.15 -0.13 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.05 0.04 -0.06 0.04 0.08 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.00 0.00 0.00 0.02 -0.04 0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.09 -0.01 -0.01 -0.00 0.01 -0.00 -0.04 -0.05 0.02 0.05 0.09 0.06 0.06 -0.07 0.01 0.00 0.00 -0.00 -0.01 -0.03 0.01 0.00 -0.04 0.03 -0.30 0.24 -0.35 0.24 0.46 -0.09 -0.01 -0.00 0.00 0.08 -0.05 -0.05 0.12 0.08 0.03 0.03 -0.00 -0.02 -0.35 0.25 0.08 -0.25 -0.24 0.25 -0.00 0.00 0.00 0.01 -0.04 0.01 -0.01 -0.02 -0.02 -0.00 -0.02 -0.03 -0.01 -0.00 -0.00 0.08 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.01 0.04 0.08 0.06 0.03 -0.03 0.01 -0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 -0.03 0.02 -0.26 0.21 -0.28 0.21 0.37 -0.08 0.01 0.00 -0.00 -0.11 0.07 0.08 -0.17 -0.12 -0.03 -0.04 0.00 0.02 0.42 -0.30 -0.09 0.29 0.28 -0.29 -0.02 -0.02 -0.03 0.36 0.29 0.52 -0.03 0.04 -0.04 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.52 0.18 0.13 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.06 -0.03 -0.13 0.00 0.00 -0.00 -0.05 -0.06 -0.00 0.04 -0.01 0.03 -0.01 0.01 0.01 0.01 0.02 0.01 0.16 -0.19 -0.18 -0.01 -0.01 0.01 0.08 0.17 -0.13 0.06 -0.08 0.00 -0.01 -0.01 -0.01 0.12 0.10 0.17 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.24 0.08 0.06 0.02 0.01 -0.01 0.00 0.00 0.01 -0.04 -0.02 -0.09 0.00 -0.01 0.01 0.07 0.08 0.00 -0.11 0.03 -0.10 0.03 -0.03 -0.03 -0.03 -0.06 -0.04 -0.47 0.56 0.51 0.00 0.01 -0.01 -0.06 -0.11 0.08 0.03 -0.02 -0.00 -0.02 -0.02 -0.03 0.30 0.25 0.45 -0.02 0.01 -0.03 -0.00 0.02 -0.02 -0.04 0.01 0.01 -0.00 0.06 0.05 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.63 -0.23 -0.17 0.08 0.06 -0.04 -0.01 -0.00 -0.02 0.11 0.05 0.25 -0.00 -0.00 0.00 0.05 0.05 0.00 -0.03 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.06 0.05 -0.01 -0.01 0.01 0.07 0.15 -0.12 0.04 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.07 -0.06 0.02 -0.01 -0.00 0.01 -0.02 -0.00 -0.02 -0.02 0.01 -0.04 0.03 0.02 -0.28 0.10 0.07 0.39 0.29 -0.20 -0.02 -0.01 -0.04 0.30 0.13 0.68 0.01 0.00 0.01 -0.08 -0.10 -0.00 -0.10 0.03 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 -0.04 0.03 -0.05 0.06 -0.00 0.01 0.01 0.01 -0.14 -0.11 -0.20 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.02 0.01 -0.03 0.01 0.01 0.23 0.16 -0.11 0.01 0.00 0.01 -0.08 -0.03 -0.17 0.01 -0.01 0.01 0.06 0.06 0.00 -0.16 0.05 -0.14 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.06 0.07 0.07 -0.03 -0.03 0.03 0.31 0.62 -0.46 0.09 -0.13 0.01 -0.00 -0.00 -0.00 0.04 0.03 0.06 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.03 0.01 -0.06 0.04 0.03 0.10 -0.04 -0.03 0.50 0.36 -0.25 0.01 0.01 0.02 -0.19 -0.08 -0.42 0.01 -0.01 0.01 0.07 0.08 0.01 -0.22 0.06 -0.19 -0.01 0.01 0.01 0.00 0.01 0.01 0.10 -0.12 -0.11 0.00 0.03 -0.01 -0.15 -0.30 0.22 0.10 -0.09 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.02 0.00 0.01 0.04 -0.02 -0.01 0.28 0.20 -0.15 0.00 0.00 0.01 -0.05 -0.02 -0.10 -0.03 0.02 -0.03 -0.19 -0.20 -0.02 0.62 -0.19 0.54 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.09 0.11 0.10 -0.01 0.01 0.00 0.01 0.03 -0.02 0.09 -0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 0.04 0.03 0.07 0.05 -0.04 -0.00 -0.00 -0.00 0.04 0.01 0.09 -0.05 -0.04 -0.01 0.59 0.71 0.00 0.20 -0.09 0.19 -0.00 0.00 0.00 0.01 0.01 0.01 0.04 -0.05 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.09 0.10 0.00 -0.00 -0.00 -0.00 0.05 0.04 0.07 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.11 0.08 -0.05 0.00 0.00 0.01 -0.08 -0.03 -0.18 0.00 0.01 -0.00 -0.08 -0.09 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.02 0.04 -0.05 0.00 0.06 0.06 -0.06 -0.63 0.70 0.01 0.02 -0.04 0.04 -0.03 -0.05 -0.04 -0.35 0.73 -0.57 -0.00 -0.03 0.02 -0.00 -0.00 -0.00 0.01 0.07 0.05 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 0.02 0.76 -0.47 -0.00 0.01 0.00 -0.01 -0.09 -0.07 -0.02 0.02 0.01 0.29 -0.26 -0.13 0.01 -0.00 -0.00 0.01 0.02 -0.00 0.00 -0.05 0.03 -0.03 -0.03 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.04 -0.03 0.64 0.64 0.41 -0.05 0.03 0.03 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.35 0.21 0.00 -0.00 -0.00 0.01 0.05 0.04 -0.04 0.03 0.02 0.64 -0.58 -0.28 -0.01 0.00 0.00 0.05 0.07 -0.03 0.00 0.02 -0.01 0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.06 0.05 0.00 0.11 -0.07 -0.00 -0.05 -0.04 0.10 0.77 0.60 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 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 1340.38026 1891.93538 2116.94313 0.99981 -0.01387 0.01359 0.0137 0.99983 0.012 -0.01376 -0.01182 0.99984 asymmetric 1 0.06462 0.04578 0.04091 1.34644 0.95391 0.85252 447683.1 51.69 58.42 70.41 91.55 103.49 130.76 238.01 265.06 273.32 283.13 291.41 308.11 317.73 339.93 346.15 350.11 358.33 361.89 367.75 400.14 554.44 573.42 622.08 628.84 648.55 743.76 808.55 876.97 960.52 994.24 1013.81 1052.37 1105.96 1126.88 1186.85 1233.57 2290.96 2302.00 2321.71 2337.12 2342.44 2372.26 2374.29 4777.19 4811.79 4865.07 4931.16 4978.51 4989.05 5053.99 5112.34 5131.06 5505.60 5509.57 5511.89 5512.65 5518.95 0.170513 0.188403 0.189348 0.125879 -535.190825 -535.172935 -535.171991 -535.235459 118.225 59.721 133.581 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.063 116.448 53.759 63.109 1 0.594 1.982 5.472 2 0.594 1.981 5.230 3 0.595 1.978 4.860 4 0.597 1.972 4.341 5 0.598 1.967 4.100 6 0.602 1.956 3.641 7 0.624 1.885 2.487 8 0.631 1.861 2.285 9 0.633 1.854 2.228 10 0.636 1.844 2.163 11 0.639 1.836 2.110 12 0.644 1.819 2.008 13 0.648 1.809 1.952 14 0.655 1.785 1.831 15 0.658 1.778 1.799 16 0.659 1.774 1.778 17 0.662 1.764 1.737 18 0.664 1.760 1.720 19 0.666 1.753 1.692 20 0.679 1.714 1.545 21 0.754 1.501 1.018 22 0.765 1.473 0.968 23 0.793 1.400 0.851 24 0.797 1.389 0.836 25 0.810 1.359 0.793 26 0.872 1.212 0.617 27 0.918 1.114 0.520 28 0.968 1.012 0.434 0.125791e-57 -57.900349 -133.320481 0.339104e+21 20.530333 47.272839 0.272578e-71 -71.564509 -164.783371 1 0.576032e+01 0.760446 1.750992 2 0.509573e+01 0.707206 1.628402 3 0.422487e+01 0.625813 1.440987 4 0.324380e+01 0.511053 1.176744 5 0.286658e+01 0.457365 1.053121 6 0.226191e+01 0.354476 0.816211 7 0.122000e+01 0.086359 0.198850 8 0.108862e+01 0.036877 0.084911 9 0.105354e+01 0.022653 0.052160 10 0.101449e+01 0.006248 0.014387 11 0.983528e+00 -0.007213 -0.016609 12 0.925930e+00 -0.033422 -0.076957 13 0.895410e+00 -0.047978 -0.110473 14 0.831327e+00 -0.080228 -0.184733 15 0.814790e+00 -0.088954 -0.204825 16 0.804563e+00 -0.094440 -0.217456 17 0.784013e+00 -0.105677 -0.243330 18 0.775378e+00 -0.110486 -0.254404 19 0.761530e+00 -0.118313 -0.272426 20 0.691991e+00 -0.159900 -0.368183 21 0.467427e+00 -0.330287 -0.760513 22 0.447687e+00 -0.349026 -0.803661 23 0.402239e+00 -0.395516 -0.910709 24 0.396451e+00 -0.401810 -0.925203 25 0.380197e+00 -0.419991 -0.967065 26 0.313123e+00 -0.504286 -1.161161 27 0.276038e+00 -0.559031 -1.287217 28 0.242573e+00 -0.615157 -1.416452 0.734808e+07 6.866174 15.809950 1 0.628198e+01 0.798096 1.837684 2 0.562020e+01 0.749752 1.726367 3 0.475435e+01 0.677091 1.559060 4 0.378210e+01 0.577733 1.330280 5 0.340986e+01 0.532737 1.226672 6 0.281652e+01 0.449712 1.035501 7 0.181848e+01 0.259709 0.598003 8 0.169795e+01 0.229926 0.529424 9 0.166617e+01 0.221720 0.510529 10 0.163101e+01 0.212458 0.489202 11 0.160333e+01 0.205022 0.472080 12 0.155230e+01 0.190977 0.439741 13 0.152555e+01 0.183427 0.422357 14 0.147011e+01 0.167348 0.385334 15 0.145597e+01 0.163153 0.375674 16 0.144727e+01 0.160550 0.369680 17 0.142988e+01 0.155300 0.357590 18 0.142261e+01 0.153086 0.352494 19 0.141100e+01 0.149528 0.344301 20 0.135373e+01 0.131531 0.302862 21 0.118446e+01 0.073521 0.169288 22 0.117114e+01 0.068607 0.157974 23 0.114171e+01 0.057557 0.132530 24 0.113810e+01 0.056181 0.129361 25 0.112813e+01 0.052360 0.120563 26 0.108995e+01 0.037408 0.086136 27 0.107114e+01 0.029845 0.068720 28 0.105574e+01 0.023555 0.054238 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.829406e+06 5.918767 13.628465 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0806 -6.1393 -1.3302 6.6173 -51.0185 -34.8991 -53.8733 -5.8646 9.2799 2.2591 -4.4216 11.6978 -7.2763 -5.8646 9.2799 2.2591 30.8054 -29.1376 -6.1218 20.5551 -9.0023 -23.5717 -7.2523 -30.5647 9.5867 0.9423 -856.8765 -412.5148 -444.2179 -141.7903 23.9544 39.6154 33.3840 58.1420 5.5409 -229.1100 -239.2960 -117.0416 -9.9432 23.8823 1.6345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3613382 7.915E-10 1.34E-5 0.1705135 0.1884035 -535.1729347 -535.1719906 -535.2354591 2.1762358,-6.8111015,4.6348658,-7.6673261,-5.5207531,-1.3104429 C01 [X(H14O7)] -2.2409904 0.554068 1.2037176 -1.0464767 -0.1190768 -0.1206106 -0.1113885 -0.9555559 0.2467464 -0.1005741 0.2432502 -0.938509 0.5747829 -0.1527074 0.264525 -0.141666 0.5803874 -0.2357705 0.2880071 -0.2605793 0.6923607 0.3640322 0.0544826 0.0648731 0.0510853 0.3893688 -0.0622951 0.0137885 -0.0282259 0.3441613 0.366675 0.0707563 0.0366116 0.048427 0.3420816 -0.0431121 -0.005069 -0.003671 0.3919208 -1.0060155 -0.1014932 0.0152564 -0.1586159 -0.9888165 0.008615 0.0533036 0.0106074 -1.0579316 0.3649992 0.0151895 -0.0025909 0.0684437 0.3347522 0.046911 -0.0356618 0.0540786 0.3972174 -0.7012776 -0.0573919 -0.1389475 -0.0824713 -1.0778312 0.1068456 -0.1481117 0.088413 -1.0477824 0.3216353 -0.0031717 0.064414 0.0424738 0.3879124 -0.0418314 0.0771802 -0.0063208 0.3829533 0.7955468 0.3156145 -0.2302639 0.2975126 0.5191595 -0.0945564 -0.2239632 -0.1037819 0.5056235 0.3745136 0.0895859 0.0530282 0.0775579 0.9610209 -0.0556564 0.0473832 -0.0670552 0.3959043 -0.9451666 -0.1381928 -0.0518907 -0.1320169 -0.9587502 0.1242154 -0.0132038 0.1153515 -1.0697501 0.5155146 0.0024236 0.2568445 0.0158326 0.3712178 -0.0812482 0.2608732 -0.0966273 0.8594128 -1.1795984 -0.0053934 0.0067247 -0.0001036 -1.0112139 0.1398123 0.0132536 0.1239638 -1.0033458 0.4506841 -0.1269112 0.0076477 -0.1310544 0.8280601 0.0061103 0.0290687 -0.0463337 0.3513648 0.4140417 0.0129641 0.0701712 0.0124162 0.4083153 -0.1518349 0.0466672 -0.1017335 0.8691509 -1.1516064 -0.033696 0.0611611 -0.0581752 -0.8526678 -0.2222008 0.0714615 -0.2322024 -0.9238163 0.3860237 -0.0276076 0.0074476 0.0332395 0.2938024 0.0615777 -0.0153944 0.0650033 0.4006183 1.0576137 0.0832891 -0.1414281 0.0483434 0.3482271 0.0181371 -0.1276507 0.0212056 0.4469417 -1.0373184 0.1510102 -0.0386465 0.1633313 -1.0469425 -0.0261746 -0.0448867 -0.0277498 -1.1745608 0.3981892 -0.0485646 0.0156506 -0.0212467 0.7791244 0.2608112 0.0320186 0.2959564 0.5843714 0.6832077 0.0188907 -0.1999775 -0.0219248 0.3483482 -0.0051017 -0.2184899 -0.0435489 0.5936947 75.6408019|0.0565308|75.6475765|-0.7290035|-1.7376392|76.6831136 -0.000023691 -0.000014192 0.000006286 -0.000001352 0.000011100 -0.000010939 0.000020719 0.000006786 0.000000296 -0.000001641 0.000002554 -0.000005933 0.000028928 0.000023117 0.000023278 -0.000001523 -0.000014086 -0.000006067 0.000028515 0.000001826 0.000030599 -0.000014777 0.000001970 -0.000019562 -0.000003011 0.000010750 -0.000008374 -0.000001162 -0.000014263 -0.000005414 -0.000018927 -0.000008046 0.000016598 -0.000003153 -0.000007384 -0.000009707 0.000016657 0.000005241 0.000011079 -0.000011248 0.000007768 0.000006244 -0.000015771 0.000000747 -0.000029685 0.000007873 0.000003878 0.000001842 -0.000002421 0.000003906 0.000002024 -0.000017858 -0.000006982 0.000003536 -0.000014595 -0.000010868 0.000012234 0.000005643 -0.000010491 0.000003625 0.000022796 0.000006669 -0.000021962 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:.2948,2.4615,-1.5135;.9417,2.002,-.9269;.5247,2.1826,-2.4084;-.6097,1.2103,2.6067;-1.7376,.9521,-.4669;-2.6221,1.3157,-.5941;-.5944,-2.1508,2.0225;-1.4069,-2.4059,2.4763;-1.1129,1.5524,-.9375;-.5379,-1.1764,2.1269;-.3706,.5997,1.8985;-.9773,.7973,1.1506;-.9307,-1.731,-.7417;-1.28,-.8179,-.7146;-.8612,-1.9854,.2018;1.7205,-1.2591,-1.3249;2.2315,-2.0045,-.9867;.7785,-1.4845,-1.1371;1.8855,1.0394,.2372;1.8999,.2005,-.2733;1.1897,.9024,.9101; 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:.2948,2.4615,-1.5135;.9417,2.002,-.9269;.5247,2.1826,-2.4084;-.6097,1.2103,2.6067;-1.7376,.9521,-.4669;-2.6221,1.3157,-.5941;-.5944,-2.1508,2.0225;-1.4069,-2.4059,2.4763;-1.1129,1.5524,-.9375;-.5379,-1.1764,2.1269;-.3706,.5997,1.8985;-.9773,.7973,1.1506;-.9307,-1.731,-.7417;-1.28,-.8179,-.7146;-.8612,-1.9854,.2018;1.7205,-1.2591,-1.3249;2.2315,-2.0045,-.9867;.7785,-1.4845,-1.1371;1.8855,1.0394,.2372;1.8999,.2005,-.2733;1.1897,.9024,.9101; 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/ CONF65 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 35 389.8539855847 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) -0.0182262530 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986729 0.000000 0.965223 1.549649 0.000000 4.399924 3.939567 5.232970 0.000000 2.739342 2.914191 3.225153 3.284176 0.000000 3.265864 3.644488 3.734329 3.782410 0.964782 0.000000 5.879384 5.320256 6.297954 3.411546 4.139072 4.793269 0.000000 6.519626 6.043838 6.974685 3.705332 4.477489 4.975457 0.964949 0.000000 1.771873 2.103218 2.289609 3.596100 0.985981 1.565771 4.769139 5.235381 0.000000 5.213439 4.649490 5.742951 2.435493 3.563334 4.237768 0.981635 1.545595 4.143411 0.000000 3.943423 3.416397 4.675147 0.965190 2.754621 3.434459 2.762368 3.231299 3.082510 1.798491 0.000000 3.388910 3.074083 4.103847 1.557613 1.793875 2.453164 3.098128 3.493242 2.224558 2.245407 0.983191 0.000000 4.435541 4.180362 4.495788 4.468298 2.815212 3.487841 2.816021 3.322311 3.294276 2.947973 3.565956 3.158292 0.000000 3.724538 3.596240 3.889555 3.948941 1.844847 2.523461 3.120703 3.566535 2.386604 2.958657 3.108854 2.485816 0.978034 0.000000 4.904414 4.519324 5.109427 4.007432 3.137522 3.825147 1.847586 2.376572 3.725276 2.113093 3.130850 2.942305 0.979621 1.542207 0.000000 3.988806 3.376328 3.801151 5.194726 4.193292 5.101139 4.166486 5.054262 4.010299 4.125864 4.268251 4.199400 2.755301 3.093594 3.086072 0.000000 4.896221 4.209412 4.739806 5.596391 4.976434 5.893640 4.130708 5.039027 4.882482 4.248560 4.677258 4.765963 3.183414 3.716559 3.313279 0.964953 0.000000 3.993272 3.496648 3.889474 4.817164 3.566068 4.438484 3.508881 4.322275 3.583296 3.532976 3.857334 3.677360 1.771586 2.204660 2.175405 0.986620 1.550513 0.000000 2.759946 1.781137 3.187138 3.445226 3.691841 4.591893 4.417574 5.265334 3.260847 3.788654 2.836038 3.014716 4.069862 3.791535 4.085971 2.783936 3.298916 3.079605 0.000000 3.037518 2.142652 3.221598 3.951219 3.719332 4.668502 4.125650 5.028769 3.368328 3.687803 3.167195 3.265270 3.458583 3.368016 3.553518 1.807826 2.341072 2.200585 0.982164 0.000000 3.017436 2.155249 3.618489 2.492207 3.235319 4.118637 3.707176 4.487843 3.022890 2.964304 1.871668 2.182869 3.762848 3.420322 3.612158 3.154204 3.623983 3.171333 0.977564 1.548394 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:-2.881,-.4443,-.2644;-2.3705,-.0157,.4632;-3.2089,.285,-.8049;.6008,-2.2932,1.6897;-.5653,-1.5012,-1.2766;-.6855,-2.2546,-1.8671;2.9479,-.1521,.4466;3.6163,-.7837,.1543;-1.4666,-1.1825,-1.0351;2.2157,-.7005,.8025;.6356,-1.4609,1.2022;.2344,-1.642,.323;1.199,.6683,-1.6023;.5824,-.0908,-1.588;1.8964,.4184,-.9613;-.2068,2.5114,-.1128;.432,3.1197,.2784;.328,1.8975,-.6701;-1.2257,.628,1.6663;-.8413,1.3393,1.1086;-.5631,-.0901,1.6348; 1.3464397 0.9539127 0.8525223 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= 2.51D-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 -535.361338232286 -535.361338232 1 5.335127846854e+02 -2.045544339618e+03 5.868258633195e+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. PT45.400S Mon Apr 24 16:45:31 2023 -19.13202 -19.13123 -19.12366 -19.12325 -19.12106 -19.11391 -19.11275 -1.02980 -1.01794 -1.01406 -1.01126 -1.00782 -0.99452 -0.99234 -0.54957 -0.53924 -0.53165 -0.52947 -0.52668 -0.52186 -0.51998 -0.43314 -0.42111 -0.41085 -0.39847 -0.39712 -0.39076 -0.37446 -0.33241 -0.32800 -0.32526 -0.32231 -0.31995 -0.31539 -0.31393 0.00740 0.04502 0.05021 0.06305 0.07587 0.10063 0.10626 0.11179 0.11487 0.13630 0.14249 0.14939 0.15577 0.15911 0.16521 0.16613 0.17870 0.18399 0.19288 0.20791 0.21451 0.22734 0.22769 0.23262 0.24114 0.24483 0.25656 0.26783 0.27169 0.27298 0.27583 0.27907 0.28367 0.29037 0.30680 0.35921 0.36781 0.37978 0.42677 0.44306 0.46993 0.47649 0.49492 0.51503 0.53226 0.54386 0.55169 0.56057 0.57543 0.58149 0.59955 0.60834 0.62560 0.64335 0.65975 0.67318 0.91302 0.93669 0.95949 0.96754 0.97731 0.99729 1.01504 1.02375 1.02817 1.03622 1.04850 1.06198 1.06426 1.07406 1.07525 1.08123 1.09028 1.09478 1.11225 1.12341 1.13969 1.23299 1.23546 1.23937 1.25186 1.26959 1.28027 1.29937 1.32034 1.33937 1.34628 1.35829 1.37272 1.38609 1.39684 1.41709 1.44016 1.45330 1.47321 1.48186 1.51205 1.56586 1.57681 1.59945 1.60354 1.63397 1.63887 1.67380 1.68003 1.70487 1.71612 1.72289 1.75840 1.79614 1.81810 1.83187 2.02254 2.02523 2.03373 2.04490 2.06602 2.20209 2.26174 2.28765 2.30830 2.33025 2.33923 2.36427 2.42203 2.43822 2.54374 2.56500 2.57871 2.59847 2.61019 2.68087 2.68998 2.70625 2.71420 2.74291 2.75957 2.77331 2.80115 2.84748 3.06507 3.07361 3.08076 3.08582 3.09001 3.10240 3.12512 3.13793 3.14636 3.15374 3.16626 3.18276 3.18668 3.20496 3.28716 3.30863 3.31550 3.32443 3.33236 3.35566 3.36413 3.68952 3.69930 3.70099 3.71258 3.73701 3.74671 3.75074 3.89893 3.90754 3.91362 3.91688 3.92779 3.93226 3.94867 4.99996 5.00565 5.00925 5.01394 5.02642 5.05889 5.06472 5.34377 5.37306 5.39880 5.42230 5.43969 5.47396 5.48970 5.64493 5.64893 5.65912 5.68072 5.68623 5.73130 5.74074 49.87083 49.87832 49.90015 49.90381 49.92846 49.93339 49.96756 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 -0.712750 0.389742 0.311886 0.339751 -0.758448 0.350988 -0.737878 0.323480 0.412753 0.402096 -0.711477 0.390422 -0.750657 0.380803 0.380707 -0.753037 0.320402 0.413500 -0.766206 0.399901 0.374024 -0.00000 2.0806 -6.1393 -1.3302 6.6173 -51.0185 -34.8991 -53.8733 -5.8646 9.2799 2.2591 -4.4216 11.6978 -7.2763 -5.8646 9.2799 2.2591 30.8054 -29.1376 -6.1218 20.5551 -9.0023 -23.5717 -7.2523 -30.5647 9.5867 0.9423 -856.8765 -412.5148 -444.2179 -141.7903 23.9544 39.6154 33.3840 58.1420 5.5409 -229.1100 -239.2960 -117.0416 -9.9432 23.8823 1.6345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613382 RMSD=8.942e-10 Dipole=-2.2409903,0.5540681,1.2037175 Quadrupole=2.1762359,-6.8111015,4.6348655,-7.6673263,-5.5207534,-1.3104433 PG=C01 [X(H14O7)] 0 0.2947546001 2.4614767573 -1.5134583078 0 0.9416873406 2.0020285304 -0.9269258876 0 0.524666647 2.1825734676 -2.4084488671 0 -0.6096526059 1.2102850708 2.6067231788 0 -1.7375824758 0.9520948653 -0.4668612422 0 -2.6220969535 1.3157389409 -0.5941474739 0 -0.5944383273 -2.1508329061 2.0225122097 0 -1.4069115194 -2.405908796 2.4763298874 0 -1.1128864991 1.552426429 -0.9375160927 0 -0.5379492177 -1.176402701 2.1269247221 0 -0.3705686482 0.5996547015 1.8985127535 0 -0.9773392047 0.7972997793 1.1505613069 0 -0.9306953562 -1.7309705807 -0.7416550401 0 -1.2800468172 -0.8178591852 -0.7146224896 0 -0.8612437956 -1.9854171547 0.2017909109 0 1.7204832942 -1.2590521991 -1.3249448698 0 2.2314647354 -2.0044719722 -0.9867403201 0 0.7785065999 -1.4844799514 -1.1371144221 0 1.8854567312 1.0394042137 0.2371631762 0 1.8998637795 0.2004550157 -0.2733292929 0 1.1896911743 0.9024391898 0.9100538655 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:.2948,2.4615,-1.5135;.9417,2.002,-.9269;.5247,2.1826,-2.4084;-.6097,1.2103,2.6067;-1.7376,.9521,-.4669;-2.6221,1.3157,-.5941;-.5944,-2.1508,2.0225;-1.4069,-2.4059,2.4763;-1.1129,1.5524,-.9375;-.5379,-1.1764,2.1269;-.3706,.5997,1.8985;-.9773,.7973,1.1506;-.9307,-1.731,-.7417;-1.28,-.8179,-.7146;-.8612,-1.9854,.2018;1.7205,-1.2591,-1.3249;2.2315,-2.0045,-.9867;.7785,-1.4845,-1.1371;1.8855,1.0394,.2372;1.8999,.2005,-.2733;1.1897,.9024,.9101; 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/ CONF65 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 35 389.8539855847 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) -0.0182262530 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986729 0.000000 0.965223 1.549649 0.000000 4.399924 3.939567 5.232970 0.000000 2.739342 2.914191 3.225153 3.284176 0.000000 3.265864 3.644488 3.734329 3.782410 0.964782 0.000000 5.879384 5.320256 6.297954 3.411546 4.139072 4.793269 0.000000 6.519626 6.043838 6.974685 3.705332 4.477489 4.975457 0.964949 0.000000 1.771873 2.103218 2.289609 3.596100 0.985981 1.565771 4.769139 5.235381 0.000000 5.213439 4.649490 5.742951 2.435493 3.563334 4.237768 0.981635 1.545595 4.143411 0.000000 3.943423 3.416397 4.675147 0.965190 2.754621 3.434459 2.762368 3.231299 3.082510 1.798491 0.000000 3.388910 3.074083 4.103847 1.557613 1.793875 2.453164 3.098128 3.493242 2.224558 2.245407 0.983191 0.000000 4.435541 4.180362 4.495788 4.468298 2.815212 3.487841 2.816021 3.322311 3.294276 2.947973 3.565956 3.158292 0.000000 3.724538 3.596240 3.889555 3.948941 1.844847 2.523461 3.120703 3.566535 2.386604 2.958657 3.108854 2.485816 0.978034 0.000000 4.904414 4.519324 5.109427 4.007432 3.137522 3.825147 1.847586 2.376572 3.725276 2.113093 3.130850 2.942305 0.979621 1.542207 0.000000 3.988806 3.376328 3.801151 5.194726 4.193292 5.101139 4.166486 5.054262 4.010299 4.125864 4.268251 4.199400 2.755301 3.093594 3.086072 0.000000 4.896221 4.209412 4.739806 5.596391 4.976434 5.893640 4.130708 5.039027 4.882482 4.248560 4.677258 4.765963 3.183414 3.716559 3.313279 0.964953 0.000000 3.993272 3.496648 3.889474 4.817164 3.566068 4.438484 3.508881 4.322275 3.583296 3.532976 3.857334 3.677360 1.771586 2.204660 2.175405 0.986620 1.550513 0.000000 2.759946 1.781137 3.187138 3.445226 3.691841 4.591893 4.417574 5.265334 3.260847 3.788654 2.836038 3.014716 4.069862 3.791535 4.085971 2.783936 3.298916 3.079605 0.000000 3.037518 2.142652 3.221598 3.951219 3.719332 4.668502 4.125650 5.028769 3.368328 3.687803 3.167195 3.265270 3.458583 3.368016 3.553518 1.807826 2.341072 2.200585 0.982164 0.000000 3.017436 2.155249 3.618489 2.492207 3.235319 4.118637 3.707176 4.487843 3.022890 2.964304 1.871668 2.182869 3.762848 3.420322 3.612158 3.154204 3.623983 3.171333 0.977564 1.548394 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:-2.881,-.4443,-.2644;-2.3705,-.0157,.4632;-3.2089,.285,-.8049;.6008,-2.2932,1.6897;-.5653,-1.5012,-1.2766;-.6855,-2.2546,-1.8671;2.9479,-.1521,.4466;3.6163,-.7837,.1543;-1.4666,-1.1825,-1.0351;2.2157,-.7005,.8025;.6356,-1.4609,1.2022;.2344,-1.642,.323;1.199,.6683,-1.6023;.5824,-.0908,-1.588;1.8964,.4184,-.9613;-.2068,2.5114,-.1128;.432,3.1197,.2784;.328,1.8975,-.6701;-1.2257,.628,1.6663;-.8413,1.3393,1.1086;-.5631,-.0901,1.6348; 1.3464397 0.9539127 0.8525223 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= 2.51D-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 -535.361338232285 -535.361338232 1 5.335127846854e+02 -2.045544339618e+03 5.868258633195e+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 7.8487 157.97 0.0581 0.000 35 36 0.68953 -535.072904775 2 Singlet-A 7.8878 157.18 0.0401 0.000 34 36 0.68852 3 Singlet-A 7.9883 155.21 0.0264 0.000 32 37 -0.10615 33 36 0.67728 4 Singlet-A 8.0594 153.84 0.0847 0.000 32 36 0.66340 33 37 -0.12027 5 Singlet-A 8.1124 152.83 0.0670 0.000 29 36 0.11823 30 36 0.26230 31 36 0.61109 31 37 0.14317 6 Singlet-A 8.1362 152.39 0.0375 0.000 30 36 0.63216 31 36 -0.24999 7 Singlet-A 8.2786 149.76 0.1809 0.000 29 36 0.66564 31 36 -0.11514 8 Singlet-A 8.9642 138.31 0.0227 0.000 31 36 -0.11171 31 37 0.11431 32 38 -0.11052 33 38 0.13778 34 37 -0.22436 34 38 0.15302 35 37 0.52181 35 38 0.21703 9 Singlet-A 8.9739 138.16 0.0292 0.000 32 36 0.10813 32 38 -0.18217 33 38 0.21914 34 36 -0.10831 34 38 0.47360 35 37 -0.29882 35 38 0.15522 10 Singlet-A 9.0047 137.69 0.0203 0.000 32 36 0.15260 32 37 0.41097 32 40 -0.15838 33 36 0.13702 33 37 0.45167 33 40 -0.13825 11 Singlet-A 9.0334 137.25 0.0030 0.000 33 38 0.11039 34 37 0.62505 35 37 0.21887 12 Singlet-A 9.1038 136.19 0.0146 0.000 31 37 -0.16198 33 38 -0.12940 34 38 -0.16957 35 38 0.61004 13 Singlet-A 9.1649 135.28 0.0046 0.000 31 36 -0.10388 31 37 0.39501 31 40 0.12937 32 37 0.13079 32 38 0.19005 33 37 -0.19405 33 38 -0.29353 34 37 0.13956 34 38 0.26869 35 38 0.12824 14 Singlet-A 9.1755 135.13 0.0463 0.000 31 37 -0.24647 32 37 -0.23429 32 38 0.18558 33 37 0.19852 33 38 -0.31690 34 38 0.33218 35 37 0.19805 35 38 -0.13645 15 Singlet-A 9.2400 134.18 0.0057 0.000 30 37 -0.14658 31 37 -0.35071 32 37 0.39508 33 37 -0.36066 34 37 -0.12215 16 Singlet-A 9.2934 133.41 0.0335 0.000 29 36 -0.11657 29 38 -0.15886 30 37 0.51930 30 39 -0.18511 32 37 0.12699 32 38 0.20240 33 38 0.10884 35 39 0.15763 17 Singlet-A 9.3145 133.11 0.0051 0.000 29 37 -0.33901 29 39 0.16192 30 36 0.11972 30 37 -0.16935 30 38 0.38608 32 38 0.22966 33 38 0.16743 35 39 0.12260 18 Singlet-A 9.3566 132.51 0.0099 0.000 29 37 0.17225 30 37 -0.18611 30 38 -0.17922 31 38 -0.15767 32 38 0.44014 33 38 0.34644 35 39 -0.16124 19 Singlet-A 9.3984 131.92 0.0335 0.000 28 36 0.33554 29 38 -0.12124 30 37 -0.16914 35 39 0.53305 20 Singlet-A 9.4265 131.53 0.0049 0.000 28 36 -0.22686 29 38 0.14072 30 38 -0.23828 31 38 0.43743 32 38 0.15587 34 39 -0.20404 35 39 0.23076 PT1783.100S Mon Apr 24 16:49:15 2023 -19.13202 -19.13123 -19.12366 -19.12325 -19.12106 -19.11391 -19.11275 -1.02980 -1.01794 -1.01406 -1.01126 -1.00782 -0.99452 -0.99234 -0.54957 -0.53924 -0.53165 -0.52947 -0.52668 -0.52186 -0.51998 -0.43314 -0.42111 -0.41085 -0.39847 -0.39712 -0.39076 -0.37446 -0.33241 -0.32800 -0.32526 -0.32231 -0.31995 -0.31539 -0.31393 0.00740 0.04502 0.05021 0.06305 0.07587 0.10063 0.10626 0.11179 0.11487 0.13630 0.14249 0.14939 0.15577 0.15911 0.16521 0.16613 0.17870 0.18399 0.19288 0.20791 0.21451 0.22734 0.22769 0.23262 0.24114 0.24483 0.25656 0.26783 0.27169 0.27298 0.27583 0.27907 0.28367 0.29037 0.30680 0.35921 0.36781 0.37978 0.42677 0.44306 0.46993 0.47649 0.49492 0.51503 0.53226 0.54386 0.55169 0.56057 0.57543 0.58149 0.59955 0.60834 0.62560 0.64335 0.65975 0.67318 0.91302 0.93669 0.95949 0.96754 0.97731 0.99729 1.01504 1.02375 1.02817 1.03622 1.04850 1.06198 1.06426 1.07406 1.07525 1.08123 1.09028 1.09478 1.11225 1.12341 1.13969 1.23299 1.23546 1.23937 1.25186 1.26959 1.28027 1.29937 1.32034 1.33937 1.34628 1.35829 1.37272 1.38609 1.39684 1.41709 1.44016 1.45330 1.47321 1.48186 1.51205 1.56586 1.57681 1.59945 1.60354 1.63397 1.63887 1.67380 1.68003 1.70487 1.71612 1.72289 1.75840 1.79614 1.81810 1.83187 2.02254 2.02523 2.03373 2.04490 2.06602 2.20209 2.26174 2.28765 2.30830 2.33025 2.33923 2.36427 2.42203 2.43822 2.54374 2.56500 2.57871 2.59847 2.61019 2.68087 2.68998 2.70625 2.71420 2.74291 2.75957 2.77331 2.80115 2.84748 3.06507 3.07361 3.08076 3.08582 3.09001 3.10240 3.12512 3.13793 3.14636 3.15374 3.16626 3.18276 3.18668 3.20496 3.28716 3.30863 3.31550 3.32443 3.33236 3.35566 3.36413 3.68952 3.69930 3.70099 3.71258 3.73701 3.74671 3.75074 3.89893 3.90754 3.91362 3.91688 3.92779 3.93226 3.94867 4.99996 5.00565 5.00925 5.01394 5.02642 5.05889 5.06472 5.34377 5.37306 5.39880 5.42230 5.43969 5.47396 5.48970 5.64493 5.64893 5.65912 5.68072 5.68623 5.73130 5.74074 49.87083 49.87832 49.90015 49.90381 49.92846 49.93339 49.96756 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 -0.712750 0.389742 0.311886 0.339751 -0.758448 0.350988 -0.737878 0.323480 0.412753 0.402096 -0.711477 0.390422 -0.750657 0.380803 0.380707 -0.753037 0.320402 0.413500 -0.766206 0.399901 0.374024 0.00000 2.0806 -6.1393 -1.3302 6.6173 -51.0185 -34.8991 -53.8733 -5.8646 9.2799 2.2591 -4.4216 11.6978 -7.2763 -5.8646 9.2799 2.2591 30.8054 -29.1376 -6.1218 20.5551 -9.0023 -23.5717 -7.2523 -30.5647 9.5867 0.9423 -856.8765 -412.5148 -444.2179 -141.7903 23.9544 39.6154 33.3840 58.1420 5.5409 -229.1100 -239.2960 -117.0416 -9.9432 23.8823 1.6345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613382 RMSD=8.942e-10 PG=C01 [X(H14O7)] 0 0.2947546001 2.4614767573 -1.5134583078 0 0.9416873406 2.0020285304 -0.9269258876 0 0.524666647 2.1825734676 -2.4084488671 0 -0.6096526059 1.2102850708 2.6067231788 0 -1.7375824758 0.9520948653 -0.4668612422 0 -2.6220969535 1.3157389409 -0.5941474739 0 -0.5944383273 -2.1508329061 2.0225122097 0 -1.4069115194 -2.405908796 2.4763298874 0 -1.1128864991 1.552426429 -0.9375160927 0 -0.5379492177 -1.176402701 2.1269247221 0 -0.3705686482 0.5996547015 1.8985127535 0 -0.9773392047 0.7972997793 1.1505613069 0 -0.9306953562 -1.7309705807 -0.7416550401 0 -1.2800468172 -0.8178591852 -0.7146224896 0 -0.8612437956 -1.9854171547 0.2017909109 0 1.7204832942 -1.2590521991 -1.3249448698 0 2.2314647354 -2.0044719722 -0.9867403201 0 0.7785065999 -1.4844799514 -1.1371144221 0 1.8854567312 1.0394042137 0.2371631762 0 1.8998637795 0.2004550157 -0.2733292929 0 1.1896911743 0.9024391898 0.9100538655 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:.2948,2.4615,-1.5135;.9417,2.002,-.9269;.5247,2.1826,-2.4084;-.6097,1.2103,2.6067;-1.7376,.9521,-.4669;-2.6221,1.3157,-.5941;-.5944,-2.1508,2.0225;-1.4069,-2.4059,2.4763;-1.1129,1.5524,-.9375;-.5379,-1.1764,2.1269;-.3706,.5997,1.8985;-.9773,.7973,1.1506;-.9307,-1.731,-.7417;-1.28,-.8179,-.7146;-.8612,-1.9854,.2018;1.7205,-1.2591,-1.3249;2.2315,-2.0045,-.9867;.7785,-1.4845,-1.1371;1.8855,1.0394,.2372;1.8999,.2005,-.2733;1.1897,.9024,.9101; 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/ CONF65 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 35 389.8539855847 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) -0.0182262530 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986729 0.000000 0.965223 1.549649 0.000000 4.399924 3.939567 5.232970 0.000000 2.739342 2.914191 3.225153 3.284176 0.000000 3.265864 3.644488 3.734329 3.782410 0.964782 0.000000 5.879384 5.320256 6.297954 3.411546 4.139072 4.793269 0.000000 6.519626 6.043838 6.974685 3.705332 4.477489 4.975457 0.964949 0.000000 1.771873 2.103218 2.289609 3.596100 0.985981 1.565771 4.769139 5.235381 0.000000 5.213439 4.649490 5.742951 2.435493 3.563334 4.237768 0.981635 1.545595 4.143411 0.000000 3.943423 3.416397 4.675147 0.965190 2.754621 3.434459 2.762368 3.231299 3.082510 1.798491 0.000000 3.388910 3.074083 4.103847 1.557613 1.793875 2.453164 3.098128 3.493242 2.224558 2.245407 0.983191 0.000000 4.435541 4.180362 4.495788 4.468298 2.815212 3.487841 2.816021 3.322311 3.294276 2.947973 3.565956 3.158292 0.000000 3.724538 3.596240 3.889555 3.948941 1.844847 2.523461 3.120703 3.566535 2.386604 2.958657 3.108854 2.485816 0.978034 0.000000 4.904414 4.519324 5.109427 4.007432 3.137522 3.825147 1.847586 2.376572 3.725276 2.113093 3.130850 2.942305 0.979621 1.542207 0.000000 3.988806 3.376328 3.801151 5.194726 4.193292 5.101139 4.166486 5.054262 4.010299 4.125864 4.268251 4.199400 2.755301 3.093594 3.086072 0.000000 4.896221 4.209412 4.739806 5.596391 4.976434 5.893640 4.130708 5.039027 4.882482 4.248560 4.677258 4.765963 3.183414 3.716559 3.313279 0.964953 0.000000 3.993272 3.496648 3.889474 4.817164 3.566068 4.438484 3.508881 4.322275 3.583296 3.532976 3.857334 3.677360 1.771586 2.204660 2.175405 0.986620 1.550513 0.000000 2.759946 1.781137 3.187138 3.445226 3.691841 4.591893 4.417574 5.265334 3.260847 3.788654 2.836038 3.014716 4.069862 3.791535 4.085971 2.783936 3.298916 3.079605 0.000000 3.037518 2.142652 3.221598 3.951219 3.719332 4.668502 4.125650 5.028769 3.368328 3.687803 3.167195 3.265270 3.458583 3.368016 3.553518 1.807826 2.341072 2.200585 0.982164 0.000000 3.017436 2.155249 3.618489 2.492207 3.235319 4.118637 3.707176 4.487843 3.022890 2.964304 1.871668 2.182869 3.762848 3.420322 3.612158 3.154204 3.623983 3.171333 0.977564 1.548394 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:-2.881,-.4443,-.2644;-2.3705,-.0157,.4632;-3.2089,.285,-.8049;.6008,-2.2932,1.6897;-.5653,-1.5012,-1.2766;-.6855,-2.2546,-1.8671;2.9479,-.1521,.4466;3.6163,-.7837,.1543;-1.4666,-1.1825,-1.0351;2.2157,-.7005,.8025;.6356,-1.4609,1.2022;.2344,-1.642,.323;1.199,.6683,-1.6023;.5824,-.0908,-1.588;1.8964,.4184,-.9613;-.2068,2.5114,-.1128;.432,3.1197,.2784;.328,1.8975,-.6701;-1.2257,.628,1.6663;-.8413,1.3393,1.1086;-.5631,-.0901,1.6348; 1.3464397 0.9539127 0.8525223 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= 1.56D-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 -535.366828415855 -535.380366469973 -0.013538054118 -535.380429328145 -0.000062858172 -535.380441360443 -0.000012032298 -535.380447927631 -0.000006567188 -535.380447976427 -0.000000048796 -535.380447983880 -0.000000007453 -535.380447984201 -0.000000000321 -535.380447984 8 5.334645044436e+02 -2.045682798388e+03 5.869934925801e+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. PT540.700S Mon Apr 24 16:50:23 2023 -19.13172 -19.13092 -19.12339 -19.12307 -19.12078 -19.11378 -19.11263 -1.02886 -1.01693 -1.01297 -1.01021 -1.00667 -0.99342 -0.99118 -0.54854 -0.53815 -0.53050 -0.52824 -0.52550 -0.52079 -0.51889 -0.43312 -0.42126 -0.41100 -0.39875 -0.39735 -0.39093 -0.37471 -0.33266 -0.32817 -0.32547 -0.32258 -0.32011 -0.31564 -0.31414 0.00632 0.04353 0.04839 0.06136 0.07390 0.09899 0.10475 0.11127 0.11404 0.13531 0.14136 0.14834 0.15412 0.15742 0.16345 0.16441 0.17627 0.18133 0.19065 0.20446 0.21149 0.22212 0.22492 0.22881 0.23662 0.24107 0.25134 0.26573 0.26752 0.26992 0.27374 0.27601 0.28105 0.28762 0.29764 0.34401 0.35072 0.36756 0.40795 0.42526 0.45359 0.45788 0.47659 0.49436 0.50401 0.50801 0.51661 0.52786 0.53207 0.53800 0.55370 0.55825 0.56442 0.57246 0.58729 0.60684 0.62913 0.63226 0.64649 0.65608 0.67016 0.68539 0.69911 0.70700 0.71298 0.73323 0.74840 0.75886 0.77212 0.78268 0.80139 0.82818 0.83866 0.84093 0.85556 0.85895 0.87036 0.88371 0.89065 0.90182 0.90966 0.91482 0.92992 0.94434 0.94667 0.95580 0.96268 0.96486 0.99064 0.99629 1.00810 1.01900 1.02227 1.02681 1.04098 1.05055 1.05396 1.05680 1.06648 1.08545 1.08980 1.10302 1.10897 1.12645 1.12835 1.14100 1.15701 1.16855 1.19876 1.20262 1.22047 1.23170 1.24478 1.25008 1.26046 1.27412 1.29161 1.30675 1.32543 1.33235 1.34857 1.37222 1.38638 1.39115 1.40679 1.41480 1.43000 1.44832 1.48122 1.51844 1.52866 1.54108 1.55264 1.55457 1.56755 1.57644 1.59255 1.60488 1.61761 1.62646 1.64783 1.68139 1.74238 1.76293 1.78375 1.81793 1.86175 1.86724 1.89773 1.92936 2.04104 2.07341 2.07542 2.14852 2.19229 2.20658 2.23392 2.24632 2.27941 2.32630 2.34769 2.70285 2.71762 2.72601 2.73653 2.75115 2.75707 2.76086 2.77730 2.81939 2.83239 2.84774 2.87516 2.94414 2.99064 3.08448 3.09932 3.11568 3.12309 3.15791 3.19222 3.21323 3.23435 3.24590 3.26811 3.28207 3.28680 3.29519 3.32129 3.32551 3.35222 3.35629 3.38486 3.40985 3.41747 3.43400 3.45293 3.45992 3.46842 3.47639 3.48179 3.48309 3.51170 3.51579 3.53519 3.55495 3.55698 3.58277 3.60688 3.63832 3.77056 3.80091 3.84244 3.85041 3.86502 3.93671 3.95337 4.00483 4.01255 4.02259 4.04326 4.06392 4.11337 4.13903 4.14498 4.15794 4.18636 4.19529 4.22040 4.25817 4.26908 4.30302 4.32649 4.33856 4.35201 4.37124 4.38603 4.40409 4.63533 4.64321 4.64842 4.65165 4.65640 4.74160 4.76524 4.82405 4.85607 4.86234 4.86860 4.88757 4.89403 4.90374 5.01974 5.02544 5.02849 5.04138 5.04233 5.14317 5.15503 5.16628 5.17117 5.18755 5.20235 5.22207 5.22426 5.26772 5.27411 5.28378 5.29097 5.29568 5.31401 5.32208 5.33431 5.34562 5.35855 5.37683 5.38949 5.39579 5.40017 5.41709 5.42072 5.42739 5.44394 5.44890 5.47911 5.54819 5.55530 5.57464 5.58678 5.59605 5.59784 5.60241 5.60982 5.61414 5.63645 5.66982 5.69458 5.69989 5.71655 5.75007 5.75881 5.78528 5.79247 5.84227 5.85628 5.89028 5.91853 5.93588 6.93007 6.93315 6.96182 6.96855 6.99009 6.99598 7.00308 7.00508 7.02251 7.03733 7.07986 7.08910 7.10120 7.16526 14.34847 14.36421 14.37273 14.37482 14.37818 14.37856 14.38388 14.39322 14.40344 14.40659 14.40901 14.41539 14.43389 14.43592 14.45474 14.46428 14.47052 14.48105 14.49096 14.49969 14.52184 14.66913 14.67389 14.67958 14.68224 14.68794 14.69705 14.71191 15.05864 15.06115 15.06273 15.06875 15.07397 15.08283 15.08607 50.00333 50.01334 50.02262 50.02735 50.03816 50.07331 50.08007 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 -0.781223 0.478706 0.287866 0.294536 -0.749021 0.306180 -0.776022 0.291029 0.464189 0.465460 -0.715564 0.438569 -0.820853 0.408173 0.418408 -0.798555 0.294176 0.489180 -0.845883 0.446382 0.404263 -0.00000 1.9373 -5.9326 -1.2753 6.3699 -50.2783 -34.7705 -53.0995 -5.4762 8.9619 2.1872 -4.2289 11.2789 -7.0500 -5.4762 8.9619 2.1872 29.7257 -28.0967 -5.8045 19.4438 -8.4364 -22.9137 -7.3624 -29.7676 9.2876 0.8135 -847.4382 -411.6649 -437.9869 -134.2233 23.3049 38.2121 33.3320 54.9378 4.8302 -227.1956 -236.9964 -116.1134 -9.2060 23.5262 1.6946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.380448 RMSD=7.755e-09 Dipole=-2.1551323,0.559304,1.150292 Quadrupole=2.0416594,-6.4423068,4.4006474,-7.4524425,-5.2691631,-1.2778292 PG=C01 [X(H14O7)] 0 0.2947546001 2.4614767573 -1.5134583078 0 0.9416873406 2.0020285304 -0.9269258876 0 0.524666647 2.1825734676 -2.4084488671 0 -0.6096526059 1.2102850708 2.6067231788 0 -1.7375824758 0.9520948653 -0.4668612422 0 -2.6220969535 1.3157389409 -0.5941474739 0 -0.5944383273 -2.1508329061 2.0225122097 0 -1.4069115194 -2.405908796 2.4763298874 0 -1.1128864991 1.552426429 -0.9375160927 0 -0.5379492177 -1.176402701 2.1269247221 0 -0.3705686482 0.5996547015 1.8985127535 0 -0.9773392047 0.7972997793 1.1505613069 0 -0.9306953562 -1.7309705807 -0.7416550401 0 -1.2800468172 -0.8178591852 -0.7146224896 0 -0.8612437956 -1.9854171547 0.2017909109 0 1.7204832942 -1.2590521991 -1.3249448698 0 2.2314647354 -2.0044719722 -0.9867403201 0 0.7785065999 -1.4844799514 -1.1371144221 0 1.8854567312 1.0394042137 0.2371631762 0 1.8998637795 0.2004550157 -0.2733292929 0 1.1896911743 0.9024391898 0.9100538655