Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 8h2O-solo CONF11 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0011,1.3297,2.4245;1.7902,1.7023,1.5453;1.6058,1.9507,3.0436;-2.1541,-2.1579,.1434;-2.4245,.0959,-2.5753;-1.3687,1.3164,.5303;-1.017,.5968,1.0958;-.0276,-.5873,2.0781;.6946,.0351,2.2924;-1.591,.8839,-.3143;.3281,-1.1078,1.3351;-1.7575,-2.4288,-.6912;-.7944,-2.3961,-.5186;-1.7127,-.0171,-1.9375;-1.818,-.9237,-1.5682;1.1159,2.1423,-.0731;1.1419,3.0691,-.3319;.1673,1.9467,.1347;1.1033,.0892,-2.0109;1.2228,.8503,-1.4123;.1443,.089,-2.1845;.8993,-1.9156,-.2094;1.6384,-2.53,-.2584;1.0717,-1.2114,-.8803; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083819/Gau-26000.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083819/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF1 #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 8h2O-solo CONF11 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 4 5 6 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 16 12 14 7 10 18 8 9 11 14 22 13 15 22 15 21 17 18 20 20 21 24 23 24 0.9779 0.9619 1.8441 1.8076 0.9629 0.9624 0.9805 0.9746 1.7068 1.8292 0.9771 0.9745 1.8605 1.8342 0.9791 1.743 1.7875 0.9845 1.8764 0.9626 0.9906 1.864 0.9756 0.9746 1.7236 0.9623 0.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 7 7 10 7 7 9 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 14 11 11 11 13 13 23 1 1 1 6 6 6 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 21 22 22 22 22 22 22 3 9 9 10 18 18 9 11 11 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 13 23 24 23 24 24 104.1218 92.8803 102.0122 104.827 94.6986 99.6872 96.0411 97.6827 103.7453 104.0616 100.3073 95.3967 124.7313 106.1173 129.6465 97.219 91.301 101.9691 117.712 96.9701 116.948 105.8015 118.2046 93.9456 103.2979 100.8638 95.6608 161.8802 88.2227 124.2805 108.1978 123.1761 103.8557 106.6525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 6 1 6 8 12 12 6 16 19 1 6 1 6 8 12 12 6 16 19 2 7 9 10 11 13 15 18 20 24 2 7 9 10 11 13 15 18 20 24 16 8 8 14 22 22 14 16 19 22 16 8 8 14 22 22 14 16 19 22 4 2 6 4 2 6 1 3 4 1 4 2 6 4 2 6 1 3 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.1684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.5558 171.8589 179.432 176.7852 166.8579 168.6109 177.3549 167.1239 179.4916 177.9501 182.9812 175.0291 190.257 187.3981 183.8293 178.8808 169.6183 178.482 170.6319 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 3 3 3 9 9 9 10 10 18 18 7 7 7 18 18 18 7 7 7 10 10 10 7 7 7 9 9 9 4 4 4 13 13 13 4 4 4 15 15 15 5 10 15 2 2 17 17 18 18 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 8 8 8 16 16 16 16 16 16 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 21 21 21 19 19 19 19 19 19 21 21 22 22 22 22 22 22 7 11 7 11 17 18 20 17 18 20 9 11 9 11 5 15 21 5 15 21 2 17 20 2 17 20 13 23 24 13 23 24 5 10 21 5 10 21 11 23 24 11 23 24 19 19 19 21 24 21 24 21 24 14 14 11 13 23 11 13 23 -32.2015 65.8062 72.2031 170.2108 46.3258 -64.4069 -160.3755 147.4746 36.7419 -59.2267 131.0975 26.9501 31.8718 -72.2756 142.0937 25.4874 -76.3483 -122.1296 121.2641 19.4284 -33.629 -155.8222 83.3947 -138.8551 98.9518 -21.8313 -64.5198 164.9351 39.1599 -161.4096 68.0453 -57.73 -101.1555 28.1999 119.7381 154.2736 -76.3711 15.1671 -8.3519 122.9483 -116.1214 91.7108 -136.989 -16.0587 178.4131 39.0439 -58.6165 121.8924 25.4273 -84.1534 179.3815 24.2383 -72.2268 -63.723 38.8713 24.0196 114.5682 -113.7981 -79.9901 10.5585 142.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 280 A 272 A 416 280 499.1017535710 24 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= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 83 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00060 0.00112 0.00149 0.00248 0.00271 0.00372 0.00435 0.00499 0.00514 0.00603 0.00706 0.00819 0.00952 0.01037 0.01176 0.01230 0.01311 0.01497 0.01607 0.01823 0.02429 0.02744 0.02864 0.03273 0.03520 0.03813 0.04285 0.04396 0.04454 0.04711 0.04895 0.05119 0.05192 0.05320 0.05749 0.05866 0.05983 0.06085 0.06129 0.06390 0.06503 0.06755 0.06898 0.07435 0.07603 0.08043 0.08580 0.09082 0.09974 0.39339 0.44027 0.44646 0.46863 0.48109 0.48322 0.48794 0.49769 0.50227 0.51069 0.51786 0.54413 0.55051 0.55201 0.56211 0.56612 -6.01458022e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.85507 1.82362 3.49753 3.40256 1.82397 1.82311 1.85671 1.84846 3.33098 3.46621 1.85105 1.84938 3.48710 3.45462 1.85684 3.35522 3.38104 1.86189 3.49890 1.82377 1.86832 3.52891 1.84759 1.84876 3.33526 1.82333 1.86710 1.83463 1.64527 1.94275 1.82916 1.64880 1.78692 1.70043 1.71598 1.81702 1.83574 1.91888 1.67280 2.18951 1.85978 2.22359 1.83627 1.49295 1.79972 2.10670 1.74601 1.94914 1.85561 2.08888 1.58984 1.81522 1.83062 1.66494 2.88573 1.66870 2.13570 1.81726 2.12614 1.81222 1.86125 2.91965 2.98283 3.00355 3.12173 3.06366 2.98621 2.93721 3.06163 2.92625 3.14897 3.15711 3.19136 3.03508 3.29637 3.27095 3.28261 3.06064 2.89337 3.09479 2.93890 -0.41816 1.30904 1.44785 -3.10813 0.64269 -1.37617 -3.00896 2.58675 0.56790 -1.06490 2.24539 0.41457 0.45834 -1.37248 2.64389 0.45664 -1.31989 -1.95605 2.13988 0.36335 -0.49881 -2.73042 1.44506 -2.33327 1.71831 -0.38940 -1.11204 2.81586 0.72524 -2.82967 1.09823 -0.99239 -1.62483 0.77355 2.28523 2.79372 -1.09108 0.42059 -0.51210 1.86472 -2.35092 1.41541 -2.49095 -0.42342 -3.02779 0.94678 -0.87880 2.12255 0.42990 -1.49068 3.09985 0.38419 -1.30847 -1.38760 0.47691 0.42599 2.12324 -1.88974 -1.40453 0.29272 2.56293 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00108 -0.00031 0.00000 -0.00003 0.00024 -0.00006 0.00098 -0.00400 -0.00001 -0.00018 0.00152 0.00136 0.00007 -0.00116 -0.00062 0.00011 0.00119 -0.00006 -0.00015 0.00102 -0.00019 -0.00000 -0.00112 -0.00002 0.00008 0.00001 -0.00208 -0.00500 0.00034 -0.00108 0.00085 0.00119 0.00181 0.00029 -0.00033 -0.00045 0.00124 0.00649 0.00036 -0.00177 0.00015 -0.00189 -0.00489 0.00041 0.00086 0.00047 0.00009 -0.00064 -0.00150 0.00035 0.00115 0.00107 0.00173 0.00465 0.00500 -0.00186 -0.00444 -0.00431 -0.00019 0.00096 0.00093 -0.00015 0.00154 -0.00101 -0.00025 0.00183 -0.00086 -0.00053 0.00075 0.00043 -0.00084 0.00105 -0.00064 0.00201 -0.00248 -0.00011 -0.00011 0.00084 0.00073 0.00070 0.00285 -0.00097 0.00119 0.00715 0.00588 0.00697 0.00126 -0.00001 0.00108 0.00018 -0.00060 -0.00063 -0.00140 0.00414 -0.00234 0.00322 0.00340 -0.00307 0.00249 -0.00036 -0.00127 0.00001 -0.00049 -0.00140 -0.00012 0.00347 0.00065 -0.00033 0.00210 -0.00072 -0.00170 -0.00457 0.00419 0.00154 -0.00492 0.00385 0.00120 -0.00475 0.00295 -0.00310 -0.00465 0.00306 -0.00300 0.00365 -0.00250 -0.00234 0.00036 -0.00096 0.00092 -0.00039 0.00001 -0.00131 -0.00053 0.00104 0.00051 0.00430 -0.00433 -0.00032 0.00346 -0.00516 0.00001 -0.00002 -0.00108 0.00024 -0.00000 0.00006 -0.00028 0.00006 -0.00080 0.00403 0.00001 0.00018 -0.00196 -0.00079 -0.00007 0.00110 0.00046 -0.00011 -0.00081 0.00007 0.00012 -0.00122 0.00020 0.00002 0.00126 0.00002 -0.00005 -0.00003 0.00214 0.00543 -0.00037 0.00087 -0.00088 -0.00132 -0.00175 -0.00022 0.00029 0.00060 -0.00112 -0.00644 -0.00046 0.00155 -0.00001 0.00195 0.00499 -0.00065 -0.00074 -0.00067 0.00001 0.00092 0.00156 -0.00042 -0.00108 -0.00122 -0.00192 -0.00418 -0.00571 0.00156 0.00517 0.00402 0.00015 -0.00124 -0.00073 0.00041 -0.00133 0.00078 0.00005 -0.00184 0.00102 0.00079 -0.00070 -0.00058 0.00096 -0.00091 0.00034 -0.00207 0.00222 -0.00036 0.00006 -0.00087 -0.00042 -0.00059 -0.00267 0.00121 -0.00086 -0.00763 -0.00644 -0.00757 -0.00130 -0.00011 -0.00124 -0.00057 0.00014 0.00032 0.00102 -0.00373 0.00263 -0.00304 -0.00318 0.00319 -0.00249 0.00061 0.00161 0.00002 0.00081 0.00182 0.00023 -0.00321 -0.00149 0.00036 -0.00170 0.00002 0.00187 0.00446 -0.00399 -0.00128 0.00478 -0.00366 -0.00095 0.00389 -0.00380 0.00253 0.00397 -0.00373 0.00260 -0.00445 0.00171 0.00139 0.00003 0.00147 -0.00094 0.00049 0.00021 0.00164 0.00130 -0.00025 -0.00080 -0.00415 0.00524 0.00012 -0.00323 0.00615 0.00002 0.00000 0.00000 -0.00007 -0.00000 0.00003 -0.00005 0.00001 0.00019 0.00002 0.00001 -0.00000 -0.00045 0.00057 0.00000 -0.00006 -0.00016 0.00000 0.00038 0.00001 -0.00003 -0.00020 0.00001 0.00002 0.00015 -0.00000 0.00003 -0.00000 0.00007 0.00044 -0.00003 -0.00021 -0.00003 -0.00014 0.00006 0.00007 -0.00004 0.00015 0.00011 0.00004 -0.00008 -0.00021 0.00016 0.00006 0.00011 -0.00023 0.00012 -0.00020 0.00010 0.00028 0.00006 -0.00007 0.00007 -0.00015 -0.00019 0.00048 -0.00072 -0.00031 0.00077 -0.00028 -0.00003 -0.00028 0.00020 0.00026 0.00021 -0.00023 -0.00020 -0.00001 0.00015 0.00026 0.00005 -0.00015 0.00012 0.00014 -0.00030 -0.00007 -0.00027 -0.00048 -0.00004 -0.00004 0.00031 0.00011 0.00019 0.00024 0.00032 -0.00048 -0.00056 -0.00060 -0.00004 -0.00012 -0.00016 -0.00039 -0.00045 -0.00032 -0.00038 0.00039 0.00031 0.00018 0.00022 0.00013 0.00000 0.00025 0.00035 0.00003 0.00032 0.00042 0.00010 0.00025 -0.00082 0.00003 0.00038 -0.00069 0.00017 -0.00013 0.00020 0.00027 -0.00015 0.00018 0.00025 -0.00087 -0.00083 -0.00059 -0.00068 -0.00064 -0.00040 -0.00079 -0.00079 -0.00096 0.00039 0.00051 -0.00002 0.00010 0.00022 0.00034 0.00077 0.00079 -0.00028 0.00015 0.00091 -0.00020 0.00024 0.00099 1.85510 1.82363 3.49753 3.40249 1.82397 1.82314 1.85667 1.84847 3.33117 3.46624 1.85106 1.84938 3.48665 3.45519 1.85684 3.35515 3.38088 1.86190 3.49928 1.82379 1.86829 3.52871 1.84761 1.84878 3.33541 1.82332 1.86714 1.83462 1.64533 1.94319 1.82912 1.64859 1.78689 1.70030 1.71605 1.81709 1.83570 1.91903 1.67292 2.18955 1.85971 2.22337 1.83643 1.49301 1.79982 2.10647 1.74613 1.94894 1.85571 2.08917 1.58990 1.81515 1.83069 1.66479 2.88554 1.66918 2.13498 1.81695 2.12691 1.81194 1.86123 2.91937 2.98303 3.00380 3.12194 3.06343 2.98602 2.93720 3.06179 2.92651 3.14902 3.15696 3.19147 3.03522 3.29607 3.27088 3.28234 3.06016 2.89333 3.09476 2.93921 -0.41805 1.30923 1.44809 -3.10781 0.64221 -1.37673 -3.00956 2.58671 0.56778 -1.06506 2.24501 0.41412 0.45803 -1.37286 2.64429 0.45694 -1.31971 -1.95583 2.14000 0.36336 -0.49856 -2.73007 1.44510 -2.33295 1.71873 -0.38929 -1.11179 2.81504 0.72527 -2.82929 1.09754 -0.99223 -1.62495 0.77375 2.28550 2.79358 -1.09090 0.42084 -0.51297 1.86389 -2.35151 1.41473 -2.49160 -0.42382 -3.02858 0.94599 -0.87976 2.12295 0.43041 -1.49070 3.09995 0.38440 -1.30813 -1.38683 0.47770 0.42570 2.12339 -1.88883 -1.40474 0.29295 2.56392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001722 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.998774e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 4 5 6 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 16 12 14 7 10 18 8 9 11 14 22 13 15 22 15 21 17 18 20 20 21 24 23 24 0.9817 0.965 1.8508 1.8006 0.9652 0.9648 0.9825 0.9782 1.7627 1.8342 0.9795 0.9787 1.8453 1.8281 0.9826 1.7755 1.7892 0.9853 1.8515 0.9651 0.9887 1.8674 0.9777 0.9783 1.7649 0.9649 0.988 -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 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 2 2 3 7 7 10 7 7 9 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 14 11 11 11 13 13 23 1 1 1 6 6 6 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 21 22 22 22 22 22 22 3 9 9 10 18 18 9 11 11 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 13 23 24 23 24 24 105.1164 94.2669 111.3115 104.803 94.4693 102.383 97.4275 98.3186 104.1075 105.1802 109.9436 95.8445 125.4496 106.5577 127.4021 105.2104 85.5399 103.1161 120.7052 100.0392 111.6777 106.3183 119.6842 91.0911 104.0044 104.8868 95.3942 165.3401 95.6096 122.3667 104.1212 121.819 103.8324 106.642 -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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 6 1 6 8 12 12 6 16 19 1 6 1 6 8 12 12 6 16 2 7 9 10 11 13 15 18 20 24 2 7 9 10 11 13 15 18 20 16 8 8 14 22 22 14 16 19 22 16 8 8 14 22 22 14 16 19 4 2 6 4 2 6 1 3 4 1 4 2 6 4 2 6 1 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.2838 -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 = 0.0 170.9035 172.0905 178.8619 175.5345 171.0975 168.2897 175.4186 167.6616 180.4228 180.8891 182.8514 173.8973 188.8682 187.4119 188.0796 175.3616 165.7778 177.3185 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 3 3 3 3 3 9 9 9 10 10 18 18 7 7 7 18 18 18 7 7 7 10 10 10 7 7 7 9 9 9 4 4 4 13 13 13 4 4 4 15 15 15 5 10 15 2 2 17 17 18 18 20 24 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 8 8 8 8 16 16 16 16 16 16 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 21 21 21 19 19 19 19 19 19 21 21 22 22 22 22 22 7 11 7 11 17 18 20 17 18 20 9 11 9 11 5 15 21 5 15 21 2 17 20 2 17 20 13 23 24 13 23 24 5 10 21 5 10 21 11 23 24 11 23 24 19 19 19 21 24 21 24 21 24 14 14 11 13 23 11 13 -23.9587 75.0025 82.9558 -178.083 36.8233 -78.8485 -172.4009 148.21 32.5382 -61.0142 128.6516 23.7532 26.2612 -78.6372 151.484 26.1634 -75.6239 -112.0734 122.606 20.8187 -28.5798 -156.4414 82.7961 -133.6866 98.4518 -22.3107 -63.7152 161.3368 41.553 -162.1281 62.9239 -56.8599 -93.0958 44.3212 130.9339 160.0685 -62.5145 24.0982 -29.3411 106.8408 -134.698 81.0969 -142.7212 -24.26 -173.4796 54.2463 -50.3518 121.6134 24.6314 -85.4099 177.6082 22.0124 -74.9695 -79.5035 27.325 24.4073 121.6527 -108.2739 -80.4739 16.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0230221078 PCM SMD-Coulomb. 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1.2048907 0.7025022 0.6223692 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 2.19638010e-01 1.14791867e+00 -2.97655736e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001444408 -0.002467507 0.000679034 -0.000606452 0.001046835 -0.003299795 -0.000513807 0.002176075 0.003183732 -0.001927092 -0.000021798 0.002851937 -0.001666571 0.000814779 -0.001738752 -0.001231179 0.001660359 0.001282782 0.000581328 -0.001487464 0.001543367 -0.002646309 0.000048889 0.001471887 0.001514769 0.001330703 0.001030701 -0.001027916 -0.001213974 -0.003065879 0.000900513 -0.002464536 -0.002687782 -0.001435539 -0.001248675 -0.002091332 0.003245684 0.000286541 0.000917891 0.001936675 0.001841488 0.000496562 -0.000536475 -0.001504839 -0.000051258 0.001781412 -0.001648170 -0.000006451 0.000666747 0.002605721 -0.000906436 -0.000493285 0.000230126 -0.000077815 0.001405092 -0.000607054 -0.001338308 0.000907855 0.002608846 0.001733456 -0.002862486 -0.000190207 -0.000642068 -0.001946845 -0.000714103 0.001653568 0.001920641 -0.001580871 -0.000034036 0.000588832 0.000498833 -0.000905006 0.003299795 0.001612963 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844953317405 -611.844969172035 -0.000015854630 -611.844968980198 0.000000191837 -611.844969447978 -0.000000467780 -611.844969451671 -0.000000003693 -611.844969451792 -0.000000000121 -611.844969451892 -0.000000000100 -611.844969452 7 6.097367419052e+02 -2.434123490254e+03 7.188002943638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT29353.900S Thu May 4 16:40:21 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.716438 0.400938 0.309204 0.306223 0.354991 -0.759065 0.385490 -0.786187 0.397314 0.389610 0.388740 -0.686168 0.391844 -0.778212 0.410928 -0.759956 0.334974 0.410916 -0.707523 0.376538 0.357762 -0.760641 0.349625 0.389094 -0.00000 -19.13018 -19.12953 -19.12900 -19.12527 -19.12274 -19.11636 -19.11325 -19.11131 -1.02896 -1.02210 -1.01722 -1.01018 -1.00753 -1.00383 -0.99547 -0.98972 -0.54821 -0.54280 -0.53712 -0.53018 -0.52811 -0.52405 -0.52128 -0.51879 -0.43677 -0.42729 -0.41003 -0.40829 -0.39754 -0.38916 -0.38860 -0.37043 -0.33010 -0.32771 -0.32662 -0.32503 -0.32186 -0.32019 -0.31727 -0.31118 0.00654 0.03712 0.05060 0.06241 0.07547 0.08202 0.10213 0.10756 0.11177 0.12355 0.13323 0.14200 0.14285 0.15322 0.16155 0.16471 0.16821 0.17714 0.18099 0.19143 0.19838 0.20498 0.21779 0.22137 0.22499 0.22925 0.23447 0.24459 0.24831 0.25934 0.26376 0.26980 0.27297 0.27674 0.27919 0.28193 0.28542 0.28803 0.29261 0.32683 0.35357 0.37364 0.38342 0.42618 0.45967 0.46313 0.47003 0.50750 0.50816 0.51650 0.52733 0.53843 0.54648 0.55911 0.57477 0.57750 0.58789 0.60155 0.61515 0.62975 0.64118 0.65700 0.67440 0.68416 0.91102 0.94510 0.94871 0.95809 0.97539 0.98643 0.99234 1.01426 1.02130 1.03399 1.03763 1.04785 1.05839 1.05982 1.06702 1.07243 1.08298 1.08914 1.09828 1.10234 1.11363 1.12090 1.12791 1.13156 1.22010 1.23735 1.25817 1.26489 1.27159 1.28238 1.29377 1.32058 1.32897 1.34112 1.34628 1.36155 1.37454 1.38683 1.40161 1.42079 1.42654 1.44019 1.47782 1.48625 1.49693 1.51831 1.52426 1.56370 1.57667 1.58406 1.60672 1.61513 1.63583 1.65371 1.67198 1.70387 1.71674 1.73445 1.75324 1.76499 1.77712 1.80839 1.82067 1.85249 2.01942 2.02761 2.03834 2.04805 2.06376 2.18371 2.24504 2.26354 2.29472 2.31437 2.34215 2.35030 2.36531 2.38120 2.42617 2.45341 2.53107 2.56291 2.56665 2.57570 2.60034 2.67904 2.68071 2.71052 2.71442 2.73439 2.73588 2.75548 2.77437 2.78462 2.82437 2.87214 3.06369 3.07380 3.08225 3.08599 3.08916 3.10664 3.11892 3.12648 3.13794 3.14774 3.15551 3.16711 3.17307 3.18902 3.20279 3.21118 3.29504 3.31080 3.31256 3.32033 3.32899 3.34982 3.36068 3.36910 3.68458 3.70017 3.70185 3.71907 3.72757 3.73301 3.75317 3.76804 3.90110 3.90266 3.92430 3.92504 3.93322 3.93564 3.94375 3.95277 5.00115 5.00818 5.01256 5.01689 5.03938 5.05446 5.06458 5.06843 5.33785 5.37047 5.39229 5.42912 5.44811 5.45645 5.48029 5.50108 5.63883 5.65102 5.65291 5.66640 5.68159 5.70260 5.73811 5.76401 49.87260 49.87866 49.89996 49.91452 49.92518 49.93243 49.94070 49.97876 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.733708 0.405150 0.318231 0.314490 0.356602 -0.760431 0.380795 -0.783632 0.395549 0.388373 0.388718 -0.714207 0.398516 -0.769791 0.413179 -0.742741 0.340217 0.396465 -0.717111 0.374142 0.360344 -0.730579 0.342958 0.378474 -0.00000 1.02423816e-01 9.77617476e-01 -2.72758283e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2603 2.4849 -0.0693 2.4994 -44.3405 -47.9057 -63.9235 -5.6632 -2.5018 -5.8130 7.7160 4.1509 -11.8669 -5.6632 -2.5018 -5.8130 -55.6212 31.4592 13.3250 13.2298 41.2995 -43.3750 14.5356 -24.9101 10.2976 -10.0842 -1192.9011 -558.2524 -489.7270 42.4253 33.9456 -49.0392 -50.9051 -20.9922 -37.7137 -239.2537 -267.6354 -179.7903 32.1441 -26.2187 -24.6121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8449695 2.962E-9 1.097E-5 -2.0089938,8.2837428,-6.2747491,2.4399565,6.1486027,-0.4794084 C01 [X(H16O8)] -0.2559984 0.6660608 -0.676608 -0.000000655 -0.000008943 0.000013331 -0.000002028 0.000004369 -0.000011046 0.000000668 0.000006637 0.000003725 -0.000010905 0.000008353 0.000002064 -0.000002170 -0.000008973 -0.000017830 -0.000000676 0.000003023 -0.000005935 -0.000002757 0.000011541 -0.000010234 -0.000012840 0.000021364 -0.000000142 -0.000005678 0.000002427 0.000001846 0.000009792 -0.000002369 0.000000486 -0.000002809 -0.000010294 -0.000000654 -0.000004116 -0.000000078 0.000000630 -0.000004930 0.000012503 0.000003321 0.000009259 0.000026346 0.000008795 -0.000001207 -0.000003585 -0.000002464 -0.000013829 -0.000000378 -0.000009181 0.000020542 -0.000000355 0.000001404 0.000025037 -0.000008503 -0.000000136 0.000026553 0.000001777 0.000016306 0.000003528 -0.000012396 -0.000002904 -0.000003927 -0.000018058 -0.000008705 -0.000012162 -0.000036281 -0.000006117 -0.000005629 0.000005345 0.000026375 -0.000009062 0.000006528 -0.000002936 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1143,1.3157,2.3495;1.8482,1.7727,1.5224;1.9869,1.9678,3.0494;-2.2974,-2.7021,-.1609;-2.4129,.1085,-2.5957;-1.3821,1.3821,.4909;-1.0097,.6903,1.0809;-.0445,-.4841,2.1074;.7148,.1058,2.2946;-1.5956,.913,-.3405;.2776,-1.0672,1.3904;-1.7324,-2.6209,-.9392;-.8229,-2.5043,-.5859;-1.758,-.0512,-1.9055;-1.8721,-.9877,-1.6214;1.139,2.283,-.0519;1.1964,3.2011,-.3438;.1823,2.107,.1249;1.0454,.1222,-1.8766;1.196,.9066,-1.3126;.0803,.1272,-2.0364;.8143,-1.9606,-.1115;1.5699,-2.5605,-.1133;1.0213,-1.2427,-.7579; Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 8h2O-solo CONF11 water EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1143,1.3157,2.3495;1.8482,1.7727,1.5224;1.9869,1.9678,3.0494;-2.2974,-2.7021,-.1609;-2.4129,.1085,-2.5957;-1.3821,1.3821,.4909;-1.0097,.6903,1.0809;-.0445,-.4841,2.1074;.7148,.1058,2.2946;-1.5956,.913,-.3405;.2776,-1.0672,1.3904;-1.7324,-2.6209,-.9392;-.8229,-2.5043,-.5859;-1.758,-.0512,-1.9055;-1.8721,-.9877,-1.6214;1.139,2.283,-.0519;1.1964,3.2011,-.3438;.1823,2.107,.1249;1.0454,.1222,-1.8766;1.196,.9066,-1.3126;.0803,.1272,-2.0364;.8143,-1.9606,-.1115;1.5699,-2.5605,-.1133;1.0213,-1.2427,-.7579; Optimization 8h2O-solo CONF11 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/8H2O/8h2O-solo/water/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 4 5 6 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 16 12 14 7 10 18 8 9 11 14 22 13 15 22 15 21 17 18 20 20 21 24 23 24 0.9817 0.965 1.8508 1.8006 0.9652 0.9648 0.9825 0.9782 1.7627 1.8342 0.9795 0.9787 1.8453 1.8281 0.9826 1.7755 1.7892 0.9853 1.8515 0.9651 0.9887 1.8674 0.9777 0.9783 1.7649 0.9649 0.988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 7 7 10 7 7 9 4 4 13 5 5 5 10 10 15 2 2 2 17 17 18 20 20 21 14 11 11 11 13 13 23 1 1 1 6 6 6 8 8 8 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 21 22 22 22 22 22 22 3 9 9 10 18 18 9 11 11 13 15 15 10 15 21 15 21 21 17 18 20 18 20 20 21 24 24 19 13 23 24 23 24 24 105.1164 94.2669 111.3115 104.803 94.4693 102.383 97.4275 98.3186 104.1075 105.1802 109.9436 95.8445 125.4496 106.5577 127.4021 105.2104 85.5399 103.1161 120.7052 100.0392 111.6777 106.3183 119.6842 91.0911 104.0044 104.8868 95.3942 165.3401 95.6096 122.3667 104.1212 121.819 103.8324 106.642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 6 1 6 8 12 12 6 16 19 1 6 1 6 8 12 12 6 16 19 2 7 9 10 11 13 15 18 20 24 2 7 9 10 11 13 15 18 20 24 16 8 8 14 22 22 14 16 19 22 16 8 8 14 22 22 14 16 19 22 4 2 6 4 2 6 1 3 4 1 4 2 6 4 2 6 1 3 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.2838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9035 172.0905 178.8619 175.5345 171.0975 168.2897 175.4186 167.6616 180.4228 180.8891 182.8514 173.8973 188.8682 187.4119 188.0796 175.3616 165.7778 177.3185 168.3865 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 3 3 3 9 9 9 10 10 18 18 7 7 7 18 18 18 7 7 7 10 10 10 7 7 7 9 9 9 4 4 4 13 13 13 4 4 4 15 15 15 5 10 15 2 2 17 17 18 18 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 8 8 8 16 16 16 16 16 16 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 21 21 21 19 19 19 19 19 19 21 21 22 22 22 22 22 22 7 11 7 11 17 18 20 17 18 20 9 11 9 11 5 15 21 5 15 21 2 17 20 2 17 20 13 23 24 13 23 24 5 10 21 5 10 21 11 23 24 11 23 24 19 19 19 21 24 21 24 21 24 14 14 11 13 23 11 13 23 -23.9587 75.0025 82.9558 -178.083 36.8233 -78.8485 -172.4009 148.21 32.5382 -61.0142 128.6516 23.7532 26.2612 -78.6372 151.484 26.1634 -75.6239 -112.0734 122.606 20.8187 -28.5798 -156.4414 82.7961 -133.6866 98.4518 -22.3107 -63.7152 161.3368 41.553 -162.1281 62.9239 -56.8599 -93.0958 44.3212 130.9339 160.0685 -62.5145 24.0982 -29.3411 106.8408 -134.698 81.0969 -142.7212 -24.26 -173.4796 54.2463 -50.3518 121.6134 24.6314 -85.4099 177.6082 22.0124 -74.9695 -79.5035 27.325 24.4073 121.6527 -108.2739 -80.4739 16.7715 146.845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00047 0.00072 0.00111 0.00129 0.00166 0.00180 0.00233 0.00249 0.00315 0.00391 0.00423 0.00465 0.00505 0.00521 0.00541 0.00610 0.00643 0.00727 0.00825 0.00854 0.00896 0.00941 0.00963 0.01056 0.01087 0.01123 0.01148 0.01204 0.01206 0.01243 0.01252 0.01366 0.01425 0.01461 0.01513 0.01540 0.01662 0.01816 0.01834 0.01901 0.01990 0.03524 0.04095 0.04201 0.04542 0.05008 0.05289 0.05420 0.06217 0.35848 0.37883 0.40278 0.42686 0.43260 0.44158 0.44388 0.45143 0.45790 0.45928 0.47645 0.52610 0.52686 0.52750 0.52776 0.52848 Angle between quadratic step and forces= 67.08 degrees. 1 2 3 0.00080114 0.00000120 0.00000000 0.00000155 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.85507 1.82362 3.49753 3.40256 1.82397 1.82311 1.85671 1.84846 3.33098 3.46621 1.85105 1.84938 3.48710 3.45462 1.85684 3.35522 3.38104 1.86189 3.49890 1.82377 1.86832 3.52891 1.84759 1.84876 3.33526 1.82333 1.86710 1.83463 1.64527 1.94275 1.82916 1.64880 1.78692 1.70043 1.71598 1.81702 1.83574 1.91888 1.67280 2.18951 1.85978 2.22359 1.83627 1.49295 1.79972 2.10670 1.74601 1.94914 1.85561 2.08888 1.58984 1.81522 1.83062 1.66494 2.88573 1.66870 2.13570 1.81726 2.12614 1.81222 1.86125 2.91965 2.98283 3.00355 3.12173 3.06366 2.98621 2.93721 3.06163 2.92625 3.14897 3.15711 3.19136 3.03508 3.29637 3.27095 3.28261 3.06064 2.89337 3.09479 2.93890 -0.41816 1.30904 1.44785 -3.10813 0.64269 -1.37617 -3.00896 2.58675 0.56790 -1.06490 2.24539 0.41457 0.45834 -1.37248 2.64389 0.45664 -1.31989 -1.95605 2.13988 0.36335 -0.49881 -2.73042 1.44506 -2.33327 1.71831 -0.38940 -1.11204 2.81586 0.72524 -2.82967 1.09823 -0.99239 -1.62483 0.77355 2.28523 2.79372 -1.09108 0.42059 -0.51210 1.86472 -2.35092 1.41541 -2.49095 -0.42342 -3.02779 0.94678 -0.87880 2.12255 0.42990 -1.49068 3.09985 0.38419 -1.30847 -1.38760 0.47691 0.42599 2.12324 -1.88974 -1.40453 0.29272 2.56293 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00013 -0.00027 0.00000 0.00003 0.00001 -0.00002 0.00023 -0.00064 -0.00001 0.00006 -0.00003 0.00001 -0.00002 -0.00005 -0.00041 0.00003 0.00067 0.00000 -0.00005 0.00018 -0.00004 0.00002 -0.00019 -0.00001 0.00004 0.00002 -0.00030 0.00080 -0.00006 -0.00033 -0.00005 0.00039 0.00038 0.00008 -0.00001 -0.00019 0.00007 0.00099 -0.00020 -0.00048 0.00008 0.00028 -0.00078 -0.00128 0.00005 -0.00070 0.00011 0.00187 0.00015 0.00001 0.00066 -0.00007 -0.00020 0.00066 -0.00314 -0.00091 0.00309 0.00012 0.00008 0.00017 0.00016 -0.00016 0.00016 0.00000 -0.00034 0.00055 0.00027 0.00012 0.00039 -0.00009 0.00013 0.00015 -0.00014 -0.00018 -0.00018 0.00011 -0.00002 0.00043 -0.00002 0.00012 0.00058 0.00011 0.00057 -0.00139 -0.00095 -0.00104 -0.00060 -0.00016 -0.00025 -0.00053 -0.00072 -0.00040 -0.00059 0.00067 0.00005 0.00080 0.00033 -0.00029 0.00046 0.00039 0.00176 -0.00033 0.00051 0.00188 -0.00021 0.00055 -0.00204 0.00070 0.00002 -0.00257 0.00017 -0.00102 0.00013 0.00035 -0.00109 0.00006 0.00028 -0.00079 -0.00209 0.00003 -0.00101 -0.00231 -0.00019 -0.00205 -0.00340 -0.00356 0.00074 0.00067 0.00005 -0.00002 0.00060 0.00053 0.00285 0.00352 -0.00076 -0.00020 0.00368 -0.00081 -0.00025 0.00362 0.00005 0.00001 0.00013 -0.00027 0.00000 0.00003 0.00001 -0.00002 0.00023 -0.00064 -0.00001 0.00006 -0.00003 0.00001 -0.00002 -0.00005 -0.00041 0.00003 0.00067 0.00000 -0.00005 0.00018 -0.00004 0.00002 -0.00019 -0.00001 0.00004 0.00002 -0.00029 0.00080 -0.00006 -0.00033 -0.00005 0.00039 0.00038 0.00008 -0.00001 -0.00019 0.00007 0.00099 -0.00021 -0.00048 0.00008 0.00028 -0.00078 -0.00128 0.00005 -0.00071 0.00011 0.00187 0.00015 0.00001 0.00066 -0.00007 -0.00020 0.00066 -0.00314 -0.00091 0.00309 0.00012 0.00008 0.00017 0.00016 -0.00016 0.00016 0.00000 -0.00034 0.00055 0.00027 0.00012 0.00039 -0.00009 0.00013 0.00015 -0.00014 -0.00018 -0.00018 0.00011 -0.00002 0.00043 -0.00002 0.00012 0.00058 0.00011 0.00057 -0.00139 -0.00095 -0.00104 -0.00060 -0.00016 -0.00025 -0.00052 -0.00072 -0.00040 -0.00059 0.00067 0.00005 0.00080 0.00033 -0.00029 0.00046 0.00039 0.00176 -0.00033 0.00051 0.00188 -0.00021 0.00055 -0.00203 0.00070 0.00002 -0.00256 0.00017 -0.00102 0.00013 0.00035 -0.00109 0.00006 0.00028 -0.00079 -0.00209 0.00003 -0.00101 -0.00231 -0.00019 -0.00205 -0.00340 -0.00356 0.00074 0.00067 0.00005 -0.00002 0.00060 0.00054 0.00285 0.00352 -0.00076 -0.00020 0.00368 -0.00081 -0.00025 0.00362 1.85513 1.82363 3.49766 3.40229 1.82397 1.82314 1.85672 1.84844 3.33121 3.46557 1.85104 1.84945 3.48707 3.45463 1.85681 3.35517 3.38063 1.86192 3.49957 1.82377 1.86827 3.52908 1.84756 1.84878 3.33507 1.82331 1.86714 1.83465 1.64497 1.94355 1.82909 1.64847 1.78687 1.70082 1.71636 1.81710 1.83573 1.91869 1.67288 2.19050 1.85958 2.22310 1.83635 1.49323 1.79893 2.10543 1.74607 1.94844 1.85571 2.09075 1.58998 1.81523 1.83128 1.66487 2.88553 1.66936 2.13256 1.81635 2.12923 1.81233 1.86133 2.91982 2.98299 3.00338 3.12189 3.06366 2.98587 2.93776 3.06190 2.92637 3.14936 3.15702 3.19149 3.03523 3.29623 3.27077 3.28243 3.06074 2.89334 3.09523 2.93888 -0.41804 1.30962 1.44796 -3.10756 0.64130 -1.37712 -3.01000 2.58615 0.56774 -1.06515 2.24487 0.41385 0.45795 -1.37307 2.64457 0.45669 -1.31909 -1.95572 2.13959 0.36381 -0.49843 -2.72866 1.44473 -2.33276 1.72019 -0.38961 -1.11149 2.81382 0.72594 -2.82965 1.09567 -0.99222 -1.62585 0.77368 2.28558 2.79263 -1.09102 0.42088 -0.51289 1.86263 -2.35090 1.41440 -2.49326 -0.42361 -3.02984 0.94338 -0.88236 2.12329 0.43057 -1.49064 3.09983 0.38479 -1.30793 -1.38475 0.48044 0.42523 2.12304 -1.88606 -1.40535 0.29247 2.56655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.005068 0.000801 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.123070e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 493.7545007570 24 24 24 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) -0.0222586396 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981663 0.000000 0.965020 1.545644 0.000000 6.473665 6.328055 7.104214 0.000000 6.812272 6.155106 7.394748 3.720313 0.000000 3.960228 3.413458 4.270786 4.235911 3.494452 0.000000 3.429272 3.087817 3.806194 3.835156 3.978000 0.982531 0.000000 2.821017 3.002950 3.320486 3.891103 5.298980 2.807981 1.834241 0.000000 1.850812 2.158594 2.378029 4.794511 5.804884 3.046129 2.188251 0.979531 0.000000 4.600146 4.008682 5.043680 3.686960 2.529998 0.978163 1.553471 3.217132 3.596239 0.000000 3.157763 3.247987 3.858110 3.422055 4.950746 3.092331 2.200368 0.978652 1.544200 3.228941 0.000000 6.411698 6.179394 7.127340 0.965203 3.264479 4.265201 3.945542 4.086206 4.886854 3.586911 3.446956 0.000000 5.642409 5.465675 6.411771 1.547191 3.659788 4.071383 3.608135 3.455613 4.180278 3.512174 2.680022 0.982595 0.000000 5.913342 5.299244 6.530827 3.218957 0.964750 2.817437 3.166719 4.384808 4.876435 1.845294 4.004853 2.745536 2.938293 0.000000 6.079895 5.598624 6.741204 2.291967 1.563097 3.212123 3.295743 4.183050 4.819004 2.308655 3.701188 1.775504 2.114996 0.985271 0.000000 2.766519 1.800555 3.230615 6.055770 4.880056 2.731747 2.904718 3.704075 3.228979 3.072185 3.747838 5.751609 5.201267 4.156530 4.714618 0.000000 3.413369 2.438860 3.695984 6.862099 5.259473 3.264131 3.633382 4.596629 4.095612 3.609832 4.697903 6.544375 6.057124 4.663133 5.347360 0.965099 0.000000 3.050814 2.200024 3.439340 5.418359 4.257993 1.762680 2.083824 3.270427 2.999327 2.191650 3.418530 5.210777 4.772895 3.541897 4.104581 0.988670 1.563673 0.000000 4.519600 3.862915 5.343996 4.700525 3.532310 3.617339 3.646001 4.174642 4.184300 3.155942 3.560577 4.014945 3.472106 2.808946 3.131920 2.829702 3.442659 2.947935 0.000000 3.797612 3.035339 4.558442 5.152918 3.912403 3.182024 3.262059 3.894750 3.726217 2.956001 3.470670 4.599768 4.029681 3.161439 3.618912 1.867417 2.490717 2.129560 0.977705 0.000000 4.978518 4.300990 5.734848 4.144366 2.555175 3.178078 3.350023 4.190474 4.377247 2.510363 3.634363 3.470138 3.137648 1.851538 2.286241 3.115505 3.682305 2.932750 0.978324 1.541418 0.000000 4.298956 4.204379 5.176758 3.199183 4.568041 4.044794 3.431612 2.800169 3.173209 3.757333 1.828104 2.757987 1.789167 3.671639 3.231561 4.256475 5.181100 4.123237 2.739958 3.131968 2.933122 0.000000 4.624630 4.640085 5.539161 3.870250 5.398978 4.962223 4.318401 3.442300 3.693063 4.705072 2.482228 3.404567 2.439758 4.536963 4.073803 4.863082 5.778368 4.875291 3.252933 3.687685 3.625133 0.964863 0.000000 4.170917 3.870011 5.073057 3.674276 4.122725 3.771682 3.353079 3.149867 3.351206 3.416096 2.280243 3.084670 2.241115 3.234389 3.030259 3.597668 4.466547 3.564297 1.764944 2.226562 2.096852 0.988029 1.566270 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.271,-.9356,.1765;-2.9482,-.0134,.2709;-4.0013,-.8835,-.4522;3.0448,-1.4787,-1.1365;2.7167,2.1987,-.6782;-.3692,.9538,-1.7452;-.4703,-.008,-1.5715;-.8371,-1.7173,-1.0165;-1.7234,-1.5404,-.6388;.5058,1.1842,-1.3737;-.2463,-1.7429,-.2368;3.123,-1.0173,-.2923;2.3575,-1.3255,.2412;2.0734,1.5143,-.4579;2.5612,.6582,-.4635;-1.9989,1.513,.3747;-2.4399,2.3708,.3425;-1.4677,1.4424,-.4562;.4243,1.1135,1.7804;-.4636,1.301,1.4164;1.0356,1.3964,1.0709;.8616,-1.5286,1.2015;.8264,-2.1088,1.9716;.663,-.6164,1.525; 1.2048907 0.7025022 0.6223692 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= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844969451898 -611.844969452 1 6.097367310489e+02 -2.434123486952e+03 7.188003019176e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7307 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369279. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.46D+01 1.36D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.45D+00 1.51D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.32D-02 1.17D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.36D-05 6.19D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.57D-08 2.14D-05. 43 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 4.86D-11 5.94D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 3.26D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 406 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.403 0.027 89.054 -1.750 0.482 83.774 83.767 0.201 82.746 -1.437 0.117 77.995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2910.600S Thu May 4 16:46:26 2023 -19.13018 -19.12953 -19.12900 -19.12527 -19.12274 -19.11636 -19.11325 -19.11131 -1.02896 -1.02210 -1.01722 -1.01018 -1.00753 -1.00383 -0.99547 -0.98972 -0.54821 -0.54280 -0.53712 -0.53018 -0.52811 -0.52405 -0.52128 -0.51879 -0.43677 -0.42729 -0.41003 -0.40829 -0.39754 -0.38916 -0.38860 -0.37043 -0.33010 -0.32771 -0.32662 -0.32503 -0.32186 -0.32019 -0.31727 -0.31118 0.00654 0.03712 0.05060 0.06241 0.07547 0.08202 0.10213 0.10756 0.11177 0.12355 0.13323 0.14200 0.14285 0.15322 0.16155 0.16471 0.16821 0.17714 0.18099 0.19143 0.19838 0.20498 0.21779 0.22137 0.22499 0.22925 0.23447 0.24459 0.24831 0.25934 0.26376 0.26980 0.27297 0.27674 0.27919 0.28193 0.28542 0.28803 0.29261 0.32683 0.35357 0.37364 0.38342 0.42618 0.45967 0.46313 0.47003 0.50750 0.50816 0.51650 0.52733 0.53843 0.54648 0.55911 0.57477 0.57750 0.58789 0.60155 0.61515 0.62975 0.64118 0.65700 0.67440 0.68416 0.91102 0.94510 0.94871 0.95809 0.97539 0.98643 0.99234 1.01426 1.02130 1.03399 1.03763 1.04785 1.05839 1.05982 1.06702 1.07243 1.08298 1.08914 1.09828 1.10234 1.11363 1.12090 1.12791 1.13156 1.22010 1.23735 1.25817 1.26489 1.27159 1.28238 1.29377 1.32058 1.32897 1.34112 1.34628 1.36155 1.37454 1.38683 1.40161 1.42079 1.42654 1.44019 1.47782 1.48625 1.49693 1.51831 1.52426 1.56370 1.57667 1.58406 1.60672 1.61513 1.63583 1.65371 1.67198 1.70387 1.71674 1.73445 1.75324 1.76499 1.77712 1.80839 1.82067 1.85249 2.01942 2.02761 2.03834 2.04805 2.06376 2.18371 2.24504 2.26354 2.29472 2.31437 2.34215 2.35030 2.36531 2.38120 2.42617 2.45341 2.53107 2.56291 2.56665 2.57570 2.60034 2.67904 2.68071 2.71052 2.71442 2.73439 2.73588 2.75548 2.77437 2.78462 2.82437 2.87214 3.06369 3.07380 3.08225 3.08599 3.08916 3.10664 3.11892 3.12648 3.13794 3.14774 3.15551 3.16711 3.17307 3.18902 3.20279 3.21118 3.29504 3.31080 3.31256 3.32033 3.32899 3.34982 3.36068 3.36910 3.68458 3.70017 3.70185 3.71907 3.72757 3.73301 3.75317 3.76804 3.90110 3.90266 3.92430 3.92504 3.93322 3.93564 3.94375 3.95277 5.00115 5.00818 5.01256 5.01689 5.03938 5.05446 5.06458 5.06843 5.33785 5.37047 5.39229 5.42912 5.44811 5.45645 5.48029 5.50108 5.63883 5.65102 5.65291 5.66640 5.68159 5.70260 5.73812 5.76401 49.87260 49.87866 49.89996 49.91452 49.92518 49.93243 49.94070 49.97876 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.733708 0.405149 0.318230 0.314490 0.356602 -0.760430 0.380795 -0.783632 0.395548 0.388372 0.388718 -0.714207 0.398516 -0.769791 0.413179 -0.742741 0.340217 0.396465 -0.717111 0.374142 0.360344 -0.730579 0.342958 0.378474 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.010328 0.008737 0.000635 -0.001201 -0.000010 -0.006060 0.017375 -0.009147 -0.00000 1.02423823e-01 9.77617452e-01 -2.72759086e-02 9.04028101e+01 2.74670556e-02 8.90543705e+01 -1.75008226e+00 4.82149795e-01 8.37739177e+01 -14.4200 -0.0008 -0.0007 0.0004 10.0320 10.9707 25.1953 42.4457 49.9919 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 58 59 60 61 62 63 64 65 66 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8449695 1.98E-9 1.097E-5 0.196208 0.2162769 -611.6286926 -611.6277484 -611.6961049 -2.0089934,8.2837417,-6.2747483,2.4399547,6.1486012,-0.4794083 C01 [X(H16O8)] -0.2559985 0.6660608 -0.6766079 -1.0273776 -0.1670964 -0.1099645 -0.1614277 -0.7732036 0.125588 -0.1114639 0.0926098 -1.0242248 0.4972618 -0.0359298 0.17183 -0.0421572 0.3777103 -0.1688474 0.1809667 -0.1863041 0.855716 0.4227488 0.0392932 0.0130312 0.0338763 0.2876935 -0.0622833 0.0037973 -0.0040416 0.3825142 0.3887275 0.0044278 -0.0176754 -0.0010949 0.4347993 0.005488 0.0420148 0.0115431 0.2757979 0.3406369 -0.0194419 -0.0697349 -0.0641237 0.3715778 -0.0418807 -0.0489847 0.0034833 0.3770057 -1.2090798 -0.0699072 -0.0616586 -0.0745032 -0.9265282 0.0965875 -0.072161 0.0748693 -1.1282237 0.5685578 -0.1806977 0.1560039 -0.1673281 0.5680296 -0.2242442 0.1686738 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-0.0315255 -0.1318776 -0.0341564 0.4414453 -0.979547 -0.1326085 -0.0640175 -0.1166294 -1.1105444 0.0936983 -0.0527045 0.0922907 -1.0447176 0.3745568 0.0907096 0.0413256 0.0426077 0.6667484 0.2205811 0.0119959 0.2233125 0.5821585 0.8424802 0.0688469 0.0335096 0.106863 0.3720316 -0.0207119 0.0633336 -0.023005 0.4121863 -0.8920946 -0.0975558 -0.0551321 -0.0633339 -1.1031682 0.0459631 -0.0869748 0.0636554 -1.0871074 0.3063898 0.0428676 0.0309879 -0.005169 0.3960219 0.0199192 0.0642555 -0.0099761 0.3882207 0.3266553 0.0329015 0.0273677 0.0436926 0.8600644 -0.3573629 0.0174094 -0.3492992 0.6633238 87.3307099|2.504164|88.4985183|2.7574279|-1.1256698|87.4018701 -0.000000679 -0.000008901 0.000013323 -0.000002005 0.000004352 -0.000010999 0.000000679 0.000006618 0.000003695 -0.000010901 0.000008353 0.000002058 -0.000002163 -0.000008977 -0.000017822 -0.000000640 0.000002952 -0.000005964 -0.000002800 0.000011586 -0.000010269 -0.000012801 0.000021366 -0.000000170 -0.000005704 0.000002393 0.000001844 0.000009798 -0.000002333 0.000000553 -0.000002823 -0.000010273 -0.000000614 -0.000004118 -0.000000078 0.000000638 -0.000004933 0.000012500 0.000003320 0.000009242 0.000026339 0.000008780 -0.000001208 -0.000003579 -0.000002470 -0.000013807 -0.000000369 -0.000009189 0.000020543 -0.000000351 0.000001403 0.000025006 -0.000008506 -0.000000128 0.000026515 0.000001803 0.000016339 0.000003524 -0.000012432 -0.000002938 -0.000003879 -0.000018053 -0.000008705 -0.000012163 -0.000036294 -0.000006111 -0.000005627 0.000005343 0.000026375 -0.000009058 0.000006540 -0.000002951 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1143,1.3157,2.3495;1.8482,1.7727,1.5224;1.9869,1.9678,3.0494;-2.2974,-2.7021,-.1609;-2.4129,.1085,-2.5957;-1.3821,1.3821,.4909;-1.0097,.6903,1.0809;-.0445,-.4841,2.1074;.7148,.1058,2.2946;-1.5956,.913,-.3405;.2776,-1.0672,1.3904;-1.7324,-2.6209,-.9392;-.8229,-2.5043,-.5859;-1.758,-.0512,-1.9055;-1.8721,-.9877,-1.6214;1.139,2.283,-.0519;1.1964,3.2011,-.3438;.1823,2.107,.1249;1.0454,.1222,-1.8766;1.196,.9066,-1.3126;.0803,.1272,-2.0364;.8143,-1.9606,-.1115;1.5699,-2.5605,-.1133;1.0213,-1.2427,-.7579; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1143,1.3157,2.3495;1.8482,1.7727,1.5224;1.9869,1.9678,3.0494;-2.2974,-2.7021,-.1609;-2.4129,.1085,-2.5957;-1.3821,1.3821,.4909;-1.0097,.6903,1.0809;-.0445,-.4841,2.1074;.7148,.1058,2.2946;-1.5956,.913,-.3405;.2776,-1.0672,1.3904;-1.7324,-2.6209,-.9392;-.8229,-2.5043,-.5859;-1.758,-.0512,-1.9055;-1.8721,-.9877,-1.6214;1.139,2.283,-.0519;1.1964,3.2011,-.3438;.1823,2.107,.1249;1.0454,.1222,-1.8766;1.196,.9066,-1.3126;.0803,.1272,-2.0364;.8143,-1.9606,-.1115;1.5699,-2.5605,-.1133;1.0213,-1.2427,-.7579; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF11 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 280 A 272 A 272 416 280 40 40 493.7545007570 24 24 24 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) -0.0222586396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981663 0.000000 0.965020 1.545644 0.000000 6.473665 6.328055 7.104214 0.000000 6.812272 6.155106 7.394748 3.720313 0.000000 3.960228 3.413458 4.270786 4.235911 3.494452 0.000000 3.429272 3.087817 3.806194 3.835156 3.978000 0.982531 0.000000 2.821017 3.002950 3.320486 3.891103 5.298980 2.807981 1.834241 0.000000 1.850812 2.158594 2.378029 4.794511 5.804884 3.046129 2.188251 0.979531 0.000000 4.600146 4.008682 5.043680 3.686960 2.529998 0.978163 1.553471 3.217132 3.596239 0.000000 3.157763 3.247987 3.858110 3.422055 4.950746 3.092331 2.200368 0.978652 1.544200 3.228941 0.000000 6.411698 6.179394 7.127340 0.965203 3.264479 4.265201 3.945542 4.086206 4.886854 3.586911 3.446956 0.000000 5.642409 5.465675 6.411771 1.547191 3.659788 4.071383 3.608135 3.455613 4.180278 3.512174 2.680022 0.982595 0.000000 5.913342 5.299244 6.530827 3.218957 0.964750 2.817437 3.166719 4.384808 4.876435 1.845294 4.004853 2.745536 2.938293 0.000000 6.079895 5.598624 6.741204 2.291967 1.563097 3.212123 3.295743 4.183050 4.819004 2.308655 3.701188 1.775504 2.114996 0.985271 0.000000 2.766519 1.800555 3.230615 6.055770 4.880056 2.731747 2.904718 3.704075 3.228979 3.072185 3.747838 5.751609 5.201267 4.156530 4.714618 0.000000 3.413369 2.438860 3.695984 6.862099 5.259473 3.264131 3.633382 4.596629 4.095612 3.609832 4.697903 6.544375 6.057124 4.663133 5.347360 0.965099 0.000000 3.050814 2.200024 3.439340 5.418359 4.257993 1.762680 2.083824 3.270427 2.999327 2.191650 3.418530 5.210777 4.772895 3.541897 4.104581 0.988670 1.563673 0.000000 4.519600 3.862915 5.343996 4.700525 3.532310 3.617339 3.646001 4.174642 4.184300 3.155942 3.560577 4.014945 3.472106 2.808946 3.131920 2.829702 3.442659 2.947935 0.000000 3.797612 3.035339 4.558442 5.152918 3.912403 3.182024 3.262059 3.894750 3.726217 2.956001 3.470670 4.599768 4.029681 3.161439 3.618912 1.867417 2.490717 2.129560 0.977705 0.000000 4.978518 4.300990 5.734848 4.144366 2.555175 3.178078 3.350023 4.190474 4.377247 2.510363 3.634363 3.470138 3.137648 1.851538 2.286241 3.115505 3.682305 2.932750 0.978324 1.541418 0.000000 4.298956 4.204379 5.176758 3.199183 4.568041 4.044794 3.431612 2.800169 3.173209 3.757333 1.828104 2.757987 1.789167 3.671639 3.231561 4.256475 5.181100 4.123237 2.739958 3.131968 2.933122 0.000000 4.624630 4.640085 5.539161 3.870250 5.398978 4.962223 4.318401 3.442300 3.693063 4.705072 2.482228 3.404567 2.439758 4.536963 4.073803 4.863082 5.778368 4.875291 3.252933 3.687685 3.625133 0.964863 0.000000 4.170917 3.870011 5.073057 3.674276 4.122725 3.771682 3.353079 3.149867 3.351206 3.416096 2.280243 3.084670 2.241115 3.234389 3.030259 3.597668 4.466547 3.564297 1.764944 2.226562 2.096852 0.988029 1.566270 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.271,-.9356,.1765;-2.9482,-.0134,.2709;-4.0013,-.8835,-.4522;3.0448,-1.4787,-1.1365;2.7167,2.1987,-.6782;-.3692,.9538,-1.7452;-.4703,-.008,-1.5715;-.8371,-1.7173,-1.0165;-1.7234,-1.5404,-.6388;.5058,1.1842,-1.3737;-.2463,-1.7429,-.2368;3.123,-1.0173,-.2923;2.3575,-1.3255,.2412;2.0734,1.5143,-.4579;2.5612,.6582,-.4635;-1.9989,1.513,.3747;-2.4399,2.3708,.3425;-1.4677,1.4424,-.4562;.4243,1.1135,1.7804;-.4636,1.301,1.4164;1.0356,1.3964,1.0709;.8616,-1.5286,1.2015;.8264,-2.1088,1.9716;.663,-.6164,1.525; 1.2048907 0.7025022 0.6223692 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= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844969451874 -611.844969452 1 6.097367470781e+02 -2.434123492042e+03 7.188002909790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT63.400S Thu May 4 16:46:34 2023 -19.13018 -19.12953 -19.12900 -19.12527 -19.12274 -19.11636 -19.11325 -19.11131 -1.02896 -1.02210 -1.01722 -1.01018 -1.00753 -1.00383 -0.99547 -0.98972 -0.54821 -0.54280 -0.53712 -0.53018 -0.52811 -0.52405 -0.52128 -0.51879 -0.43677 -0.42729 -0.41003 -0.40829 -0.39754 -0.38916 -0.38860 -0.37043 -0.33010 -0.32771 -0.32662 -0.32503 -0.32186 -0.32019 -0.31727 -0.31118 0.00654 0.03712 0.05060 0.06241 0.07547 0.08202 0.10213 0.10756 0.11177 0.12355 0.13323 0.14200 0.14285 0.15322 0.16155 0.16471 0.16821 0.17714 0.18099 0.19143 0.19838 0.20498 0.21779 0.22137 0.22499 0.22925 0.23447 0.24459 0.24831 0.25934 0.26376 0.26980 0.27297 0.27674 0.27919 0.28193 0.28542 0.28803 0.29261 0.32683 0.35357 0.37364 0.38342 0.42618 0.45967 0.46313 0.47003 0.50750 0.50816 0.51650 0.52733 0.53843 0.54648 0.55911 0.57477 0.57750 0.58789 0.60155 0.61515 0.62975 0.64118 0.65700 0.67440 0.68416 0.91102 0.94510 0.94871 0.95809 0.97539 0.98643 0.99234 1.01426 1.02130 1.03399 1.03763 1.04785 1.05839 1.05982 1.06702 1.07243 1.08298 1.08914 1.09828 1.10234 1.11363 1.12090 1.12791 1.13156 1.22010 1.23735 1.25817 1.26489 1.27159 1.28238 1.29377 1.32058 1.32897 1.34112 1.34628 1.36155 1.37454 1.38683 1.40161 1.42079 1.42654 1.44019 1.47782 1.48625 1.49693 1.51831 1.52426 1.56370 1.57667 1.58406 1.60672 1.61513 1.63583 1.65371 1.67198 1.70387 1.71674 1.73445 1.75324 1.76499 1.77712 1.80839 1.82067 1.85249 2.01942 2.02761 2.03834 2.04805 2.06376 2.18371 2.24504 2.26354 2.29472 2.31437 2.34215 2.35030 2.36531 2.38120 2.42617 2.45341 2.53107 2.56291 2.56665 2.57570 2.60034 2.67904 2.68071 2.71052 2.71442 2.73439 2.73588 2.75548 2.77437 2.78462 2.82437 2.87214 3.06369 3.07380 3.08225 3.08599 3.08916 3.10664 3.11892 3.12648 3.13794 3.14774 3.15551 3.16711 3.17307 3.18902 3.20279 3.21118 3.29504 3.31080 3.31256 3.32033 3.32899 3.34982 3.36068 3.36910 3.68458 3.70017 3.70185 3.71907 3.72757 3.73301 3.75317 3.76804 3.90110 3.90266 3.92430 3.92504 3.93322 3.93564 3.94375 3.95277 5.00115 5.00818 5.01256 5.01689 5.03938 5.05446 5.06458 5.06843 5.33785 5.37047 5.39229 5.42912 5.44811 5.45645 5.48029 5.50108 5.63883 5.65102 5.65291 5.66640 5.68159 5.70260 5.73811 5.76401 49.87260 49.87866 49.89996 49.91452 49.92517 49.93243 49.94070 49.97876 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.733708 0.405150 0.318231 0.314490 0.356602 -0.760431 0.380795 -0.783632 0.395549 0.388373 0.388718 -0.714207 0.398516 -0.769791 0.413179 -0.742741 0.340217 0.396465 -0.717111 0.374142 0.360344 -0.730579 0.342958 0.378474 -0.00000 0.2603 2.4849 -0.0693 2.4994 -44.3405 -47.9057 -63.9235 -5.6632 -2.5018 -5.8130 7.7160 4.1509 -11.8669 -5.6632 -2.5018 -5.8130 -55.6212 31.4592 13.3250 13.2298 41.2995 -43.3750 14.5356 -24.9101 10.2976 -10.0842 -1192.9010 -558.2523 -489.7269 42.4253 33.9456 -49.0392 -50.9051 -20.9922 -37.7137 -239.2537 -267.6353 -179.7902 32.1441 -26.2187 -24.6121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8449695 RMSD=3.063e-09 Dipole=-0.2559985,0.6660608,-0.6766081 Quadrupole=-2.0089943,8.2837437,-6.2747494,2.4399576,6.1486033,-0.4794083 PG=C01 [X(H16O8)] 0 2.1142708637 1.3157486077 2.3495041043 0 1.8482238822 1.7727468599 1.5224402364 0 1.9869379713 1.9677723162 3.0494431051 0 -2.2974174281 -2.7020933424 -0.1609316096 0 -2.4128778189 0.1085177139 -2.5956512698 0 -1.3820979349 1.3820525597 0.490899387 0 -1.0097310152 0.690260916 1.0809280506 0 -0.0444667693 -0.4840775931 2.1073950102 0 0.7147721789 0.1058337239 2.2945911775 0 -1.595588368 0.9129951888 -0.3404915039 0 0.2776074026 -1.0671752629 1.3904392086 0 -1.7323592356 -2.6209459381 -0.9392249022 0 -0.8229353245 -2.5043356145 -0.5858938393 0 -1.7579984396 -0.0511771252 -1.9054531039 0 -1.872073523 -0.9877000205 -1.6214286401 0 1.1390192075 2.2830220977 -0.0519316543 0 1.1964199676 3.2011313326 -0.3438153276 0 0.1823394263 2.1070366891 0.1248762486 0 1.0454423303 0.1222181083 -1.8765906309 0 1.1959817965 0.9065540526 -1.312620725 0 0.0802677387 0.1272365998 -2.0363719596 0 0.8142624792 -1.9606284383 -0.1114624718 0 1.5699492647 -2.5605407774 -0.1132780117 0 1.0213369476 -1.2427281039 -0.7579450537 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1143,1.3157,2.3495;1.8482,1.7727,1.5224;1.9869,1.9678,3.0494;-2.2974,-2.7021,-.1609;-2.4129,.1085,-2.5957;-1.3821,1.3821,.4909;-1.0097,.6903,1.0809;-.0445,-.4841,2.1074;.7148,.1058,2.2946;-1.5956,.913,-.3405;.2776,-1.0672,1.3904;-1.7324,-2.6209,-.9392;-.8229,-2.5043,-.5859;-1.758,-.0512,-1.9055;-1.8721,-.9877,-1.6214;1.139,2.283,-.0519;1.1964,3.2011,-.3438;.1823,2.107,.1249;1.0454,.1222,-1.8766;1.196,.9066,-1.3126;.0803,.1272,-2.0364;.8143,-1.9606,-.1115;1.5699,-2.5605,-.1133;1.0213,-1.2427,-.7579; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF11 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 280 A 272 A 272 416 280 40 40 493.7545007570 24 24 24 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) -0.0222586396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981663 0.000000 0.965020 1.545644 0.000000 6.473665 6.328055 7.104214 0.000000 6.812272 6.155106 7.394748 3.720313 0.000000 3.960228 3.413458 4.270786 4.235911 3.494452 0.000000 3.429272 3.087817 3.806194 3.835156 3.978000 0.982531 0.000000 2.821017 3.002950 3.320486 3.891103 5.298980 2.807981 1.834241 0.000000 1.850812 2.158594 2.378029 4.794511 5.804884 3.046129 2.188251 0.979531 0.000000 4.600146 4.008682 5.043680 3.686960 2.529998 0.978163 1.553471 3.217132 3.596239 0.000000 3.157763 3.247987 3.858110 3.422055 4.950746 3.092331 2.200368 0.978652 1.544200 3.228941 0.000000 6.411698 6.179394 7.127340 0.965203 3.264479 4.265201 3.945542 4.086206 4.886854 3.586911 3.446956 0.000000 5.642409 5.465675 6.411771 1.547191 3.659788 4.071383 3.608135 3.455613 4.180278 3.512174 2.680022 0.982595 0.000000 5.913342 5.299244 6.530827 3.218957 0.964750 2.817437 3.166719 4.384808 4.876435 1.845294 4.004853 2.745536 2.938293 0.000000 6.079895 5.598624 6.741204 2.291967 1.563097 3.212123 3.295743 4.183050 4.819004 2.308655 3.701188 1.775504 2.114996 0.985271 0.000000 2.766519 1.800555 3.230615 6.055770 4.880056 2.731747 2.904718 3.704075 3.228979 3.072185 3.747838 5.751609 5.201267 4.156530 4.714618 0.000000 3.413369 2.438860 3.695984 6.862099 5.259473 3.264131 3.633382 4.596629 4.095612 3.609832 4.697903 6.544375 6.057124 4.663133 5.347360 0.965099 0.000000 3.050814 2.200024 3.439340 5.418359 4.257993 1.762680 2.083824 3.270427 2.999327 2.191650 3.418530 5.210777 4.772895 3.541897 4.104581 0.988670 1.563673 0.000000 4.519600 3.862915 5.343996 4.700525 3.532310 3.617339 3.646001 4.174642 4.184300 3.155942 3.560577 4.014945 3.472106 2.808946 3.131920 2.829702 3.442659 2.947935 0.000000 3.797612 3.035339 4.558442 5.152918 3.912403 3.182024 3.262059 3.894750 3.726217 2.956001 3.470670 4.599768 4.029681 3.161439 3.618912 1.867417 2.490717 2.129560 0.977705 0.000000 4.978518 4.300990 5.734848 4.144366 2.555175 3.178078 3.350023 4.190474 4.377247 2.510363 3.634363 3.470138 3.137648 1.851538 2.286241 3.115505 3.682305 2.932750 0.978324 1.541418 0.000000 4.298956 4.204379 5.176758 3.199183 4.568041 4.044794 3.431612 2.800169 3.173209 3.757333 1.828104 2.757987 1.789167 3.671639 3.231561 4.256475 5.181100 4.123237 2.739958 3.131968 2.933122 0.000000 4.624630 4.640085 5.539161 3.870250 5.398978 4.962223 4.318401 3.442300 3.693063 4.705072 2.482228 3.404567 2.439758 4.536963 4.073803 4.863082 5.778368 4.875291 3.252933 3.687685 3.625133 0.964863 0.000000 4.170917 3.870011 5.073057 3.674276 4.122725 3.771682 3.353079 3.149867 3.351206 3.416096 2.280243 3.084670 2.241115 3.234389 3.030259 3.597668 4.466547 3.564297 1.764944 2.226562 2.096852 0.988029 1.566270 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.271,-.9356,.1765;-2.9482,-.0134,.2709;-4.0013,-.8835,-.4522;3.0448,-1.4787,-1.1365;2.7167,2.1987,-.6782;-.3692,.9538,-1.7452;-.4703,-.008,-1.5715;-.8371,-1.7173,-1.0165;-1.7234,-1.5404,-.6388;.5058,1.1842,-1.3737;-.2463,-1.7429,-.2368;3.123,-1.0173,-.2923;2.3575,-1.3255,.2412;2.0734,1.5143,-.4579;2.5612,.6582,-.4635;-1.9989,1.513,.3747;-2.4399,2.3708,.3425;-1.4677,1.4424,-.4562;.4243,1.1135,1.7804;-.4636,1.301,1.4164;1.0356,1.3964,1.0709;.8616,-1.5286,1.2015;.8264,-2.1088,1.9716;.663,-.6164,1.525; 1.2048907 0.7025022 0.6223692 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= 272 RedAO= T EigKep= 2.28D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.844969451875 -611.844969452 1 6.097367470781e+02 -2.434123492042e+03 7.188002909790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.7678 159.61 0.0333 0.000 40 41 0.69323 -611.559506275 2 Singlet-A 7.9182 156.58 0.0700 0.000 39 41 0.68647 3 Singlet-A 7.9899 155.18 0.0185 0.000 38 41 0.68474 4 Singlet-A 8.0586 153.85 0.0744 0.000 34 41 0.11424 35 41 -0.10440 36 41 0.19448 37 41 0.60445 37 42 -0.17974 5 Singlet-A 8.0927 153.20 0.0416 0.000 35 41 -0.11354 36 41 0.60763 36 42 0.17264 37 41 -0.21860 37 42 0.12297 6 Singlet-A 8.1412 152.29 0.0671 0.000 34 41 -0.26671 35 41 0.57664 35 42 -0.11058 36 41 0.17023 7 Singlet-A 8.1428 152.26 0.0634 0.000 34 41 0.61114 35 41 0.28203 8 Singlet-A 8.2530 150.23 0.1992 0.000 33 41 0.66464 35 42 -0.13946 9 Singlet-A 8.7016 142.48 0.0023 0.000 40 42 0.68464 10 Singlet-A 8.8675 139.82 0.0258 0.000 37 41 0.14905 37 42 0.31750 39 42 0.56142 40 42 -0.10221 11 Singlet-A 8.9063 139.21 0.0031 0.000 37 41 0.17494 37 42 0.51791 37 44 0.11072 39 42 -0.38441 12 Singlet-A 8.9841 138.00 0.0114 0.000 38 42 0.67471 13 Singlet-A 9.0515 136.98 0.0198 0.000 35 41 0.10875 35 42 0.43240 36 41 0.12169 36 42 -0.36860 38 42 0.12589 40 43 0.19240 14 Singlet-A 9.0630 136.80 0.0143 0.000 33 42 -0.13814 35 42 -0.20306 40 43 0.60375 15 Singlet-A 9.0666 136.75 0.0168 0.000 35 42 0.34926 36 41 -0.18715 36 42 0.49031 36 44 -0.11516 40 43 0.12778 16 Singlet-A 9.1440 135.59 0.0090 0.000 33 41 0.11191 33 42 -0.38723 33 43 0.14245 34 41 -0.10157 34 42 0.39471 34 43 -0.11082 35 43 -0.12415 38 43 0.13157 40 43 -0.20153 17 Singlet-A 9.2048 134.70 0.0049 0.000 32 41 -0.23168 33 42 -0.18933 34 42 -0.27747 34 43 -0.12731 38 43 0.24285 39 43 0.45125 18 Singlet-A 9.2264 134.38 0.0153 0.000 33 42 0.21583 34 42 0.35950 34 43 0.23178 39 43 0.46465 19 Singlet-A 9.2763 133.66 0.0056 0.000 32 41 -0.13313 33 42 0.28069 34 43 0.12241 35 42 -0.11582 38 43 0.55275 39 43 -0.13990 20 Singlet-A 9.3173 133.07 0.0215 0.000 32 41 -0.24478 33 42 -0.15800 33 43 0.10474 34 42 -0.14696 34 43 0.33041 34 44 0.18113 38 43 -0.16366 40 44 0.36537 PT2780S Thu May 4 16:52:23 2023 -19.13018 -19.12953 -19.12900 -19.12527 -19.12274 -19.11636 -19.11325 -19.11131 -1.02896 -1.02210 -1.01722 -1.01018 -1.00753 -1.00383 -0.99547 -0.98972 -0.54821 -0.54280 -0.53712 -0.53018 -0.52811 -0.52405 -0.52128 -0.51879 -0.43677 -0.42729 -0.41003 -0.40829 -0.39754 -0.38916 -0.38860 -0.37043 -0.33010 -0.32771 -0.32662 -0.32503 -0.32186 -0.32019 -0.31727 -0.31118 0.00654 0.03712 0.05060 0.06241 0.07547 0.08202 0.10213 0.10756 0.11177 0.12355 0.13323 0.14200 0.14285 0.15322 0.16155 0.16471 0.16821 0.17714 0.18099 0.19143 0.19838 0.20498 0.21779 0.22137 0.22499 0.22925 0.23447 0.24459 0.24831 0.25934 0.26376 0.26980 0.27297 0.27674 0.27919 0.28193 0.28542 0.28803 0.29261 0.32683 0.35357 0.37364 0.38342 0.42618 0.45967 0.46313 0.47003 0.50750 0.50816 0.51650 0.52733 0.53843 0.54648 0.55911 0.57477 0.57750 0.58789 0.60155 0.61515 0.62975 0.64118 0.65700 0.67440 0.68416 0.91102 0.94510 0.94871 0.95809 0.97539 0.98643 0.99234 1.01426 1.02130 1.03399 1.03763 1.04785 1.05839 1.05982 1.06702 1.07243 1.08298 1.08914 1.09828 1.10234 1.11363 1.12090 1.12791 1.13156 1.22010 1.23735 1.25817 1.26489 1.27159 1.28238 1.29377 1.32058 1.32897 1.34112 1.34628 1.36155 1.37454 1.38683 1.40161 1.42079 1.42654 1.44019 1.47782 1.48625 1.49693 1.51831 1.52426 1.56370 1.57667 1.58406 1.60672 1.61513 1.63583 1.65371 1.67198 1.70387 1.71674 1.73445 1.75324 1.76499 1.77712 1.80839 1.82067 1.85249 2.01942 2.02761 2.03834 2.04805 2.06376 2.18371 2.24504 2.26354 2.29472 2.31437 2.34215 2.35030 2.36531 2.38120 2.42617 2.45341 2.53107 2.56291 2.56665 2.57570 2.60034 2.67904 2.68071 2.71052 2.71442 2.73439 2.73588 2.75548 2.77437 2.78462 2.82437 2.87214 3.06369 3.07380 3.08225 3.08599 3.08916 3.10664 3.11892 3.12648 3.13794 3.14774 3.15551 3.16711 3.17307 3.18902 3.20279 3.21118 3.29504 3.31080 3.31256 3.32033 3.32899 3.34982 3.36068 3.36910 3.68458 3.70017 3.70185 3.71907 3.72757 3.73301 3.75317 3.76804 3.90110 3.90266 3.92430 3.92504 3.93322 3.93564 3.94375 3.95277 5.00115 5.00818 5.01256 5.01689 5.03938 5.05446 5.06458 5.06843 5.33785 5.37047 5.39229 5.42912 5.44811 5.45645 5.48029 5.50108 5.63883 5.65102 5.65291 5.66640 5.68159 5.70260 5.73811 5.76401 49.87260 49.87866 49.89996 49.91452 49.92517 49.93243 49.94070 49.97876 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.733708 0.405150 0.318231 0.314490 0.356602 -0.760431 0.380795 -0.783632 0.395549 0.388373 0.388718 -0.714207 0.398516 -0.769791 0.413179 -0.742741 0.340217 0.396465 -0.717111 0.374142 0.360344 -0.730579 0.342958 0.378474 -0.00000 0.2603 2.4849 -0.0693 2.4994 -44.3405 -47.9057 -63.9235 -5.6632 -2.5018 -5.8130 7.7160 4.1509 -11.8669 -5.6632 -2.5018 -5.8130 -55.6212 31.4592 13.3250 13.2298 41.2995 -43.3750 14.5356 -24.9101 10.2976 -10.0842 -1192.9010 -558.2523 -489.7269 42.4253 33.9456 -49.0392 -50.9051 -20.9922 -37.7137 -239.2537 -267.6353 -179.7902 32.1441 -26.2187 -24.6121 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8449695 RMSD=3.063e-09 PG=C01 [X(H16O8)] 0 2.1142708637 1.3157486077 2.3495041043 0 1.8482238822 1.7727468599 1.5224402364 0 1.9869379713 1.9677723162 3.0494431051 0 -2.2974174281 -2.7020933424 -0.1609316096 0 -2.4128778189 0.1085177139 -2.5956512698 0 -1.3820979349 1.3820525597 0.490899387 0 -1.0097310152 0.690260916 1.0809280506 0 -0.0444667693 -0.4840775931 2.1073950102 0 0.7147721789 0.1058337239 2.2945911775 0 -1.595588368 0.9129951888 -0.3404915039 0 0.2776074026 -1.0671752629 1.3904392086 0 -1.7323592356 -2.6209459381 -0.9392249022 0 -0.8229353245 -2.5043356145 -0.5858938393 0 -1.7579984396 -0.0511771252 -1.9054531039 0 -1.872073523 -0.9877000205 -1.6214286401 0 1.1390192075 2.2830220977 -0.0519316543 0 1.1964199676 3.2011313326 -0.3438153276 0 0.1823394263 2.1070366891 0.1248762486 0 1.0454423303 0.1222181083 -1.8765906309 0 1.1959817965 0.9065540526 -1.312620725 0 0.0802677387 0.1272365998 -2.0363719596 0 0.8142624792 -1.9606284383 -0.1114624718 0 1.5699492647 -2.5605407774 -0.1132780117 0 1.0213369476 -1.2427281039 -0.7579450537 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1143,1.3157,2.3495;1.8482,1.7727,1.5224;1.9869,1.9678,3.0494;-2.2974,-2.7021,-.1609;-2.4129,.1085,-2.5957;-1.3821,1.3821,.4909;-1.0097,.6903,1.0809;-.0445,-.4841,2.1074;.7148,.1058,2.2946;-1.5956,.913,-.3405;.2776,-1.0672,1.3904;-1.7324,-2.6209,-.9392;-.8229,-2.5043,-.5859;-1.758,-.0512,-1.9055;-1.8721,-.9877,-1.6214;1.139,2.283,-.0519;1.1964,3.2011,-.3438;.1823,2.107,.1249;1.0454,.1222,-1.8766;1.196,.9066,-1.3126;.0803,.1272,-2.0364;.8143,-1.9606,-.1115;1.5699,-2.5605,-.1133;1.0213,-1.2427,-.7579; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF11 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 504 A 456 A 456 640 504 40 40 493.7545007570 24 24 24 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) -0.0222586396 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981663 0.000000 0.965020 1.545644 0.000000 6.473665 6.328055 7.104214 0.000000 6.812272 6.155106 7.394748 3.720313 0.000000 3.960228 3.413458 4.270786 4.235911 3.494452 0.000000 3.429272 3.087817 3.806194 3.835156 3.978000 0.982531 0.000000 2.821017 3.002950 3.320486 3.891103 5.298980 2.807981 1.834241 0.000000 1.850812 2.158594 2.378029 4.794511 5.804884 3.046129 2.188251 0.979531 0.000000 4.600146 4.008682 5.043680 3.686960 2.529998 0.978163 1.553471 3.217132 3.596239 0.000000 3.157763 3.247987 3.858110 3.422055 4.950746 3.092331 2.200368 0.978652 1.544200 3.228941 0.000000 6.411698 6.179394 7.127340 0.965203 3.264479 4.265201 3.945542 4.086206 4.886854 3.586911 3.446956 0.000000 5.642409 5.465675 6.411771 1.547191 3.659788 4.071383 3.608135 3.455613 4.180278 3.512174 2.680022 0.982595 0.000000 5.913342 5.299244 6.530827 3.218957 0.964750 2.817437 3.166719 4.384808 4.876435 1.845294 4.004853 2.745536 2.938293 0.000000 6.079895 5.598624 6.741204 2.291967 1.563097 3.212123 3.295743 4.183050 4.819004 2.308655 3.701188 1.775504 2.114996 0.985271 0.000000 2.766519 1.800555 3.230615 6.055770 4.880056 2.731747 2.904718 3.704075 3.228979 3.072185 3.747838 5.751609 5.201267 4.156530 4.714618 0.000000 3.413369 2.438860 3.695984 6.862099 5.259473 3.264131 3.633382 4.596629 4.095612 3.609832 4.697903 6.544375 6.057124 4.663133 5.347360 0.965099 0.000000 3.050814 2.200024 3.439340 5.418359 4.257993 1.762680 2.083824 3.270427 2.999327 2.191650 3.418530 5.210777 4.772895 3.541897 4.104581 0.988670 1.563673 0.000000 4.519600 3.862915 5.343996 4.700525 3.532310 3.617339 3.646001 4.174642 4.184300 3.155942 3.560577 4.014945 3.472106 2.808946 3.131920 2.829702 3.442659 2.947935 0.000000 3.797612 3.035339 4.558442 5.152918 3.912403 3.182024 3.262059 3.894750 3.726217 2.956001 3.470670 4.599768 4.029681 3.161439 3.618912 1.867417 2.490717 2.129560 0.977705 0.000000 4.978518 4.300990 5.734848 4.144366 2.555175 3.178078 3.350023 4.190474 4.377247 2.510363 3.634363 3.470138 3.137648 1.851538 2.286241 3.115505 3.682305 2.932750 0.978324 1.541418 0.000000 4.298956 4.204379 5.176758 3.199183 4.568041 4.044794 3.431612 2.800169 3.173209 3.757333 1.828104 2.757987 1.789167 3.671639 3.231561 4.256475 5.181100 4.123237 2.739958 3.131968 2.933122 0.000000 4.624630 4.640085 5.539161 3.870250 5.398978 4.962223 4.318401 3.442300 3.693063 4.705072 2.482228 3.404567 2.439758 4.536963 4.073803 4.863082 5.778368 4.875291 3.252933 3.687685 3.625133 0.964863 0.000000 4.170917 3.870011 5.073057 3.674276 4.122725 3.771682 3.353079 3.149867 3.351206 3.416096 2.280243 3.084670 2.241115 3.234389 3.030259 3.597668 4.466547 3.564297 1.764944 2.226562 2.096852 0.988029 1.566270 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.271,-.9356,.1765;-2.9482,-.0134,.2709;-4.0013,-.8835,-.4522;3.0448,-1.4787,-1.1365;2.7167,2.1987,-.6782;-.3692,.9538,-1.7452;-.4703,-.008,-1.5715;-.8371,-1.7173,-1.0165;-1.7234,-1.5404,-.6388;.5058,1.1842,-1.3737;-.2463,-1.7429,-.2368;3.123,-1.0173,-.2923;2.3575,-1.3255,.2412;2.0734,1.5143,-.4579;2.5612,.6582,-.4635;-1.9989,1.513,.3747;-2.4399,2.3708,.3425;-1.4677,1.4424,-.4562;.4243,1.1135,1.7804;-.4636,1.301,1.4164;1.0356,1.3964,1.0709;.8616,-1.5286,1.2015;.8264,-2.1088,1.9716;.663,-.6164,1.525; 1.2048907 0.7025022 0.6223692 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= 456 RedAO= T EigKep= 1.41D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.851244092228 -611.866587076662 -0.015342984434 -611.866656534771 -0.000069458109 -611.866669380970 -0.000012846200 -611.866676360056 -0.000006979086 -611.866676412624 -0.000000052567 -611.866676427142 -0.000000014519 -611.866676427471 -0.000000000329 -611.866676427 8 6.096821242190e+02 -2.434292427824e+03 7.190021426439e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT847S Thu May 4 16:54:09 2023 -19.12984 -19.12910 -19.12872 -19.12513 -19.12256 -19.11629 -19.11303 -19.11114 -1.02798 -1.02107 -1.01633 -1.00907 -1.00646 -1.00268 -0.99441 -0.98855 -0.54713 -0.54163 -0.53605 -0.52905 -0.52696 -0.52292 -0.52022 -0.51765 -0.43682 -0.42735 -0.41014 -0.40845 -0.39772 -0.38925 -0.38884 -0.37066 -0.33034 -0.32791 -0.32673 -0.32530 -0.32213 -0.32044 -0.31746 -0.31138 0.00549 0.03569 0.04859 0.06059 0.07352 0.08077 0.10070 0.10640 0.11063 0.12292 0.13215 0.14096 0.14134 0.15167 0.15975 0.16245 0.16669 0.17467 0.17883 0.18926 0.19535 0.20164 0.21514 0.21709 0.22111 0.22414 0.23204 0.23900 0.24490 0.25495 0.26073 0.26531 0.27047 0.27309 0.27509 0.27929 0.28333 0.28542 0.28791 0.31691 0.34152 0.35652 0.36607 0.39304 0.44027 0.44828 0.45222 0.48077 0.49059 0.49468 0.50143 0.50996 0.51331 0.51868 0.52656 0.53695 0.54792 0.55030 0.56140 0.57290 0.57646 0.59164 0.59690 0.60887 0.62830 0.64107 0.65432 0.67611 0.68256 0.68641 0.69408 0.70381 0.71125 0.71936 0.74212 0.74348 0.75080 0.76432 0.77212 0.79597 0.81596 0.82877 0.84115 0.85553 0.86042 0.86587 0.87654 0.88344 0.89279 0.89882 0.91109 0.91629 0.91937 0.92717 0.93686 0.94348 0.95665 0.96496 0.96931 0.97469 0.97607 0.99963 1.01001 1.01414 1.01723 1.02884 1.03359 1.03803 1.05148 1.05501 1.06755 1.07839 1.08288 1.08506 1.09039 1.10924 1.11825 1.12553 1.13265 1.14030 1.15891 1.16345 1.18644 1.19527 1.21467 1.22279 1.23491 1.23759 1.25187 1.26265 1.27788 1.28779 1.30567 1.31029 1.33048 1.33580 1.34857 1.35743 1.36668 1.38056 1.40132 1.40419 1.44604 1.45518 1.45837 1.47787 1.49078 1.51451 1.52433 1.53831 1.54620 1.55292 1.56186 1.58176 1.58251 1.59278 1.61013 1.61861 1.63780 1.66361 1.71175 1.71986 1.75704 1.77637 1.79385 1.81262 1.82354 1.87708 1.92753 1.94996 1.95860 2.02986 2.07075 2.11408 2.14415 2.15620 2.20034 2.21463 2.23552 2.24841 2.28248 2.31415 2.33526 2.34926 2.70108 2.71376 2.71853 2.73311 2.74141 2.75348 2.76377 2.78569 2.80645 2.82992 2.83772 2.85471 2.90370 2.93329 2.96894 3.02043 3.10843 3.11047 3.13819 3.14690 3.15064 3.17713 3.19379 3.22841 3.24351 3.25533 3.26471 3.27249 3.29682 3.30515 3.31973 3.33757 3.35378 3.37530 3.37729 3.38750 3.41219 3.42458 3.43134 3.43834 3.44950 3.46881 3.47467 3.48218 3.49056 3.50174 3.50783 3.51558 3.52554 3.53643 3.55907 3.56702 3.57808 3.58818 3.60878 3.63816 3.77732 3.79308 3.81984 3.83454 3.84026 3.92287 3.94009 3.98954 4.01410 4.03122 4.05142 4.05688 4.06901 4.11659 4.14102 4.15851 4.16418 4.16558 4.18330 4.19690 4.20553 4.22460 4.25550 4.27123 4.31499 4.32773 4.35488 4.36953 4.37385 4.39448 4.39917 4.42876 4.63280 4.63662 4.64559 4.64869 4.66308 4.73247 4.75564 4.77956 4.83423 4.84497 4.85463 4.87670 4.88784 4.89699 4.91098 4.91992 5.01547 5.02413 5.04144 5.04551 5.05160 5.13490 5.14625 5.14825 5.17884 5.18880 5.19238 5.21007 5.22600 5.22914 5.25422 5.26712 5.27596 5.28903 5.29943 5.30724 5.31534 5.33343 5.34855 5.35018 5.35486 5.36259 5.36936 5.37650 5.38651 5.39482 5.40641 5.41355 5.43394 5.43805 5.44959 5.46002 5.47057 5.52818 5.55411 5.57298 5.57714 5.58765 5.59230 5.59332 5.60344 5.60930 5.62033 5.62257 5.64006 5.66465 5.69311 5.71012 5.73241 5.74028 5.76276 5.77351 5.78468 5.79137 5.82547 5.87254 5.88529 5.89972 5.91500 5.93638 6.93025 6.93710 6.95356 6.97180 6.97488 6.98962 6.99880 7.00594 7.01862 7.04166 7.05711 7.05877 7.08776 7.11476 7.11747 7.17444 14.35329 14.36269 14.36562 14.37068 14.37814 14.38151 14.38546 14.38918 14.39036 14.39686 14.40636 14.40781 14.41518 14.44145 14.44634 14.45345 14.45432 14.47310 14.47919 14.48417 14.49287 14.49678 14.50458 14.52986 14.67046 14.67621 14.67687 14.68522 14.68867 14.69990 14.71111 14.71796 15.05346 15.05569 15.06596 15.07038 15.07180 15.07806 15.08627 15.09006 50.00442 50.01331 50.02506 50.03802 50.04320 50.05447 50.08424 50.09078 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.768835 0.466048 0.289778 0.289910 0.314495 -0.835411 0.422654 -0.840505 0.423155 0.402208 0.419062 -0.775744 0.467240 -0.737817 0.456783 -0.756515 0.291673 0.466907 -0.798172 0.401688 0.388400 -0.739554 0.308030 0.444518 -0.00000 0.3109 2.3971 -0.0051 2.4172 -43.9333 -47.5028 -62.9076 -5.4036 -2.4419 -5.6721 7.5146 3.9451 -11.4597 -5.4036 -2.4419 -5.6721 -52.2681 30.7175 13.1869 12.5914 39.8819 -41.9196 13.8082 -24.2489 9.7884 -9.9027 -1182.8950 -556.4584 -481.4654 43.1819 32.6618 -46.8475 -50.3133 -19.2453 -36.3023 -237.7652 -266.2605 -176.6509 31.2171 -25.9094 -24.1364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8666764 RMSD=8.850e-09 Dipole=-0.2398384,0.6217899,-0.6784331 Quadrupole=-1.8878904,7.9573376,-6.0694472,2.3434518,5.990874,-0.4237529 PG=C01 [X(H16O8)] 0 2.1142708637 1.3157486077 2.3495041043 0 1.8482238822 1.7727468599 1.5224402364 0 1.9869379713 1.9677723162 3.0494431051 0 -2.2974174281 -2.7020933424 -0.1609316096 0 -2.4128778189 0.1085177139 -2.5956512698 0 -1.3820979349 1.3820525597 0.490899387 0 -1.0097310152 0.690260916 1.0809280506 0 -0.0444667693 -0.4840775931 2.1073950102 0 0.7147721789 0.1058337239 2.2945911775 0 -1.595588368 0.9129951888 -0.3404915039 0 0.2776074026 -1.0671752629 1.3904392086 0 -1.7323592356 -2.6209459381 -0.9392249022 0 -0.8229353245 -2.5043356145 -0.5858938393 0 -1.7579984396 -0.0511771252 -1.9054531039 0 -1.872073523 -0.9877000205 -1.6214286401 0 1.1390192075 2.2830220977 -0.0519316543 0 1.1964199676 3.2011313326 -0.3438153276 0 0.1823394263 2.1070366891 0.1248762486 0 1.0454423303 0.1222181083 -1.8765906309 0 1.1959817965 0.9065540526 -1.312620725 0 0.0802677387 0.1272365998 -2.0363719596 0 0.8142624792 -1.9606284383 -0.1114624718 0 1.5699492647 -2.5605407774 -0.1132780117 0 1.0213369476 -1.2427281039 -0.7579450537