Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 8h2O-solo CONF7 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:.677,-.0612,-3.132;.6515,-.8436,-2.5358;1.5577,-.0837,-3.5182;1.2654,-1.6551,-.6756;-.8615,1.3577,-.624;1.9493,-.4594,.6396;1.2852,-.6069,1.3557;-1.6206,-1.4446,.1856;-1.7574,-.5059,-.0926;2.8123,-.4965,1.0626;-2.4942,-1.8474,.2014;.6637,-2.0947,-1.3017;-.2067,-1.9912,-.874;-1.8171,1.1386,-.5147;-2.171,1.1561,-1.4095;-.5644,1.9469,2.5209;-1.4346,2.0122,2.1139;.0392,2.1963,1.8129;.8336,1.5996,-.9357;.8163,1.1026,-1.7812;1.2783,.9858,-.3226;-.0475,-.7996,2.4168;-.2647,.1461,2.5335;-.6821,-1.108,1.7429; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083828/Gau-3741.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083828/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF7 #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 CONF7 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 1 1 1 2 4 4 5 5 6 6 6 7 8 8 8 8 9 12 14 16 16 16 19 19 22 22 2 3 20 12 6 12 14 19 7 10 21 22 9 11 13 24 14 13 15 17 18 23 20 21 23 24 0.984 0.9619 1.7884 1.7574 1.9045 0.9733 0.9865 1.7404 0.9878 0.9618 1.8613 1.7144 0.9886 0.9621 1.8494 1.8491 1.6988 0.9754 0.9624 0.9629 0.9633 1.8257 0.9809 0.9749 0.9773 0.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 4 4 4 7 7 10 9 9 9 11 11 13 2 2 4 8 5 5 9 17 17 18 5 5 20 7 7 23 1 1 1 4 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 13 14 14 14 16 16 16 19 19 19 22 22 22 3 20 20 12 7 10 21 10 21 21 11 13 24 13 24 24 4 13 13 12 9 15 15 18 23 23 20 21 21 23 24 24 104.3796 93.5389 104.3099 161.7652 99.5271 126.991 90.0597 106.1758 104.3807 125.5056 106.0479 103.0182 97.7216 125.4428 121.5451 98.5282 97.7312 103.0772 102.8088 164.7601 102.0359 104.4196 105.1636 103.7694 102.6004 99.0678 93.8247 104.1315 103.3559 97.9272 96.5257 104.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 14 6 8 1 6 16 8 1 14 6 8 1 6 16 8 2 5 7 9 20 21 23 24 2 5 7 9 20 21 23 24 12 19 22 14 19 19 22 22 12 19 22 14 19 19 22 22 5 12 5 1 4 2 1 4 5 12 5 1 4 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.4177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7335 171.7229 177.583 170.4373 168.7136 172.2945 169.1863 185.1012 176.6779 176.9515 186.0303 185.2601 176.1099 177.6656 170.3685 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 3 3 20 20 2 2 3 3 12 12 12 6 6 4 4 7 7 10 10 4 4 10 10 21 21 11 11 13 13 24 24 9 9 11 11 13 13 9 9 15 15 9 11 24 2 4 17 17 18 18 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 8 8 8 12 12 16 16 16 16 12 12 12 12 19 19 19 19 6 6 6 12 12 19 19 19 19 19 19 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 19 19 19 19 13 13 13 13 13 22 22 22 22 4 13 4 13 5 21 5 21 7 10 21 2 13 5 20 5 20 5 20 23 24 23 24 23 24 5 15 5 15 5 15 7 23 7 23 7 23 20 21 20 21 12 12 12 8 8 7 24 7 24 70.5476 174.9557 -33.9351 70.473 -75.8644 28.4583 179.1739 -76.5033 55.7094 174.4007 -48.8871 73.6442 -31.7247 72.1479 -23.0509 -26.6805 -121.8793 -151.8669 112.9344 -127.2242 -22.4966 98.6938 -156.5787 -36.056 68.6715 -171.4414 -63.0111 -37.1041 71.3262 62.5402 170.9705 -80.1283 17.6082 165.9428 -96.3206 23.4643 121.2009 73.4406 -30.7749 -34.5151 -138.7306 62.9406 -176.2065 -37.0866 -82.8851 18.3272 115.5963 18.1816 9.9113 -87.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 416 280 497.1593766125 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= 2.34D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 32 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00154 0.00271 0.00378 0.00436 0.00491 0.00766 0.00862 0.00885 0.01018 0.01102 0.01260 0.01321 0.01654 0.01952 0.02618 0.02902 0.03272 0.03703 0.04137 0.04250 0.04312 0.04775 0.05147 0.05224 0.05391 0.05657 0.05742 0.05829 0.06013 0.06134 0.06384 0.06438 0.06874 0.06941 0.07122 0.07337 0.07511 0.07682 0.08016 0.08653 0.09005 0.10117 0.10690 0.12552 0.13161 0.14869 0.16279 0.17435 0.40079 0.46166 0.47362 0.47699 0.48219 0.48738 0.50532 0.51083 0.51979 0.52825 0.53916 0.54965 0.55049 0.55068 0.55216 0.60202 0.69872 -1.34719823e-07 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 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 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 1.86368 1.82345 3.46865 3.35527 3.53838 1.84737 1.87426 3.26222 1.86765 1.82300 3.46442 3.31637 1.85804 1.82328 3.47355 3.54696 3.39050 1.84937 1.82391 1.85589 1.82378 3.47416 1.85299 1.85029 1.85324 1.84757 1.83655 1.58722 1.94015 2.86978 1.70752 2.18604 1.49932 1.85974 1.90980 2.22603 1.85762 1.89011 1.66653 2.21461 2.15398 1.60002 1.74140 1.80315 1.80004 2.92469 1.81621 1.85512 2.10438 1.83174 1.62934 1.92107 1.78575 1.77509 1.81474 1.78875 1.70516 1.80589 2.98158 3.05342 2.99472 3.08270 2.96669 3.01254 2.96948 3.02327 3.19073 3.23662 3.01192 3.40437 3.22760 3.02678 3.22579 2.89076 1.38256 -3.06628 -0.54854 1.28580 -1.34471 0.45949 3.09887 -1.38011 0.91589 2.95283 -0.98770 1.42141 -0.43332 1.42771 -0.38833 -0.24791 -2.06395 -2.56043 1.90671 -2.20400 -0.37653 1.80670 -2.64901 -0.69770 1.12978 -2.66708 -0.58815 -0.17172 1.90721 1.41722 -2.78704 -1.40821 0.38507 2.92453 -1.56537 0.48211 2.27540 0.97901 -0.88292 -1.26826 -3.13020 0.96073 -3.08204 -0.72068 -1.53159 0.27578 1.16440 -0.56715 -0.68416 -2.41571 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00005 0.00013 -0.00054 -0.00023 -0.00003 -0.00011 0.00031 -0.00002 -0.00005 0.00007 -0.00089 -0.00002 -0.00003 -0.00037 0.00007 -0.00050 -0.00004 -0.00005 0.00004 -0.00001 0.00053 -0.00006 -0.00007 -0.00007 -0.00002 -0.00007 -0.00059 0.00004 0.00003 -0.00002 -0.00156 -0.00043 0.00014 0.00049 0.00110 -0.00005 0.00008 -0.00009 -0.00007 0.00031 -0.00017 -0.00003 0.00018 0.00009 0.00009 -0.00065 0.00013 -0.00016 -0.00014 -0.00014 -0.00028 0.00012 0.00015 0.00011 0.00044 0.00052 -0.00003 0.00017 0.00026 -0.00024 0.00038 0.00022 -0.00005 -0.00051 -0.00056 -0.00022 0.00012 0.00009 -0.00008 -0.00031 -0.00050 -0.00033 0.00013 -0.00027 -0.00013 -0.00018 -0.00004 0.00001 0.00027 0.00030 0.00057 -0.00153 -0.00216 -0.00197 0.00192 0.00172 0.00046 0.00034 0.00066 0.00054 -0.00155 -0.00167 -0.00037 -0.00023 0.00138 0.00151 -0.00081 -0.00067 0.00085 0.00045 0.00082 0.00042 0.00061 0.00021 0.00012 0.00061 0.00008 0.00057 0.00019 0.00068 -0.00058 -0.00080 -0.00015 -0.00037 -0.00168 -0.00175 -0.00153 0.00108 0.00113 -0.00008 -0.00062 0.00021 -0.00033 0.00002 0.00002 0.00034 -0.00000 -0.00008 0.00002 0.00003 -0.00012 0.00000 0.00001 -0.00010 0.00026 0.00001 0.00001 0.00011 0.00005 0.00023 0.00001 0.00001 -0.00002 0.00000 -0.00014 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00023 -0.00000 0.00004 -0.00001 -0.00002 0.00007 -0.00003 -0.00008 0.00006 0.00001 -0.00009 0.00013 -0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00001 -0.00006 0.00009 -0.00004 0.00004 0.00010 -0.00008 -0.00000 0.00010 -0.00003 -0.00001 0.00005 -0.00010 0.00004 -0.00003 -0.00013 0.00007 0.00015 -0.00019 0.00002 -0.00006 0.00005 0.00034 0.00011 0.00001 0.00009 0.00018 0.00018 0.00004 -0.00006 0.00010 0.00010 0.00007 0.00007 0.00013 0.00008 0.00002 -0.00003 -0.00008 -0.00014 -0.00000 0.00001 0.00005 -0.00004 -0.00016 -0.00006 -0.00017 0.00003 -0.00009 -0.00001 0.00003 0.00004 0.00008 0.00007 0.00010 0.00003 0.00015 0.00001 0.00013 0.00002 0.00014 0.00014 0.00019 0.00006 0.00010 0.00005 0.00010 0.00005 0.00005 -0.00005 -0.00004 -0.00002 -0.00013 -0.00015 0.00002 0.00007 0.00005 0.00014 -0.00002 0.00007 -0.00001 -0.00003 0.00047 -0.00054 -0.00031 -0.00001 -0.00008 0.00019 -0.00002 -0.00004 -0.00003 -0.00064 -0.00001 -0.00002 -0.00025 0.00013 -0.00027 -0.00003 -0.00004 0.00002 -0.00001 0.00039 -0.00007 -0.00005 -0.00006 -0.00004 -0.00004 -0.00035 0.00004 0.00007 -0.00004 -0.00158 -0.00036 0.00011 0.00040 0.00117 -0.00005 -0.00002 0.00004 -0.00008 0.00030 -0.00016 0.00003 0.00012 0.00009 0.00003 -0.00055 0.00009 -0.00011 -0.00003 -0.00022 -0.00028 0.00022 0.00012 0.00011 0.00050 0.00043 0.00001 0.00014 0.00013 -0.00017 0.00053 0.00003 -0.00002 -0.00057 -0.00051 0.00012 0.00023 0.00009 0.00001 -0.00013 -0.00032 -0.00029 0.00006 -0.00017 -0.00004 -0.00011 0.00003 0.00014 0.00035 0.00033 0.00054 -0.00161 -0.00230 -0.00197 0.00193 0.00178 0.00042 0.00019 0.00060 0.00037 -0.00152 -0.00176 -0.00037 -0.00020 0.00142 0.00159 -0.00074 -0.00057 0.00087 0.00059 0.00083 0.00055 0.00063 0.00035 0.00027 0.00080 0.00014 0.00067 0.00025 0.00078 -0.00054 -0.00075 -0.00020 -0.00042 -0.00170 -0.00187 -0.00168 0.00110 0.00120 -0.00003 -0.00048 0.00019 -0.00026 1.86367 1.82342 3.46912 3.35473 3.53806 1.84736 1.87418 3.26241 1.86763 1.82297 3.46440 3.31573 1.85803 1.82326 3.47329 3.54709 3.39023 1.84934 1.82387 1.85591 1.82377 3.47455 1.85292 1.85024 1.85318 1.84753 1.83652 1.58687 1.94019 2.86984 1.70748 2.18446 1.49896 1.85984 1.91020 2.22720 1.85758 1.89010 1.66656 2.21453 2.15428 1.59986 1.74143 1.80327 1.80014 2.92472 1.81565 1.85521 2.10427 1.83171 1.62912 1.92079 1.78596 1.77521 1.81485 1.78924 1.70559 1.80590 2.98173 3.05355 2.99455 3.08323 2.96672 3.01252 2.96891 3.02276 3.19085 3.23685 3.01201 3.40439 3.22747 3.02645 3.22551 2.89082 1.38239 -3.06632 -0.54865 1.28583 -1.34457 0.45984 3.09920 -1.37957 0.91429 2.95053 -0.98966 1.42334 -0.43155 1.42813 -0.38814 -0.24730 -2.06358 -2.56196 1.90495 -2.20438 -0.37673 1.80812 -2.64741 -0.69845 1.12920 -2.66621 -0.58756 -0.17089 1.90776 1.41785 -2.78669 -1.40795 0.38587 2.92466 -1.56470 0.48236 2.27618 0.97847 -0.88367 -1.26847 -3.13061 0.95903 -3.08391 -0.72236 -1.53048 0.27697 1.16437 -0.56763 -0.68397 -2.41597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001600 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.478016e-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 1 1 1 2 4 4 5 5 6 6 6 7 8 8 8 8 9 12 14 16 16 16 19 19 22 22 2 3 20 12 6 12 14 19 7 10 21 22 9 11 13 24 14 13 15 17 18 23 20 21 23 24 0.9862 0.9649 1.8355 1.7755 1.8724 0.9776 0.9918 1.7263 0.9883 0.9647 1.8333 1.7549 0.9832 0.9648 1.8381 1.877 1.7942 0.9786 0.9652 0.9821 0.9651 1.8384 0.9806 0.9791 0.9807 0.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 4 4 4 7 7 10 9 9 9 11 11 13 2 2 4 8 5 5 9 17 17 18 5 5 20 7 7 23 1 1 1 4 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 13 14 14 14 16 16 16 19 19 19 22 22 22 3 20 20 12 7 10 21 10 21 21 11 13 24 13 24 24 4 13 13 12 9 15 15 18 23 23 20 21 21 23 24 24 105.2267 90.941 111.1622 164.4262 97.8337 125.2508 85.9049 106.555 109.4232 127.5421 106.434 108.2956 95.485 126.8878 123.4139 91.6746 99.7748 103.3129 103.1349 167.5723 104.0609 106.2907 120.5722 104.9512 93.3543 110.0692 102.3158 101.7049 103.9769 102.4876 97.6984 103.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 14 6 8 1 6 16 8 1 14 6 8 1 6 16 2 5 7 9 20 21 23 24 2 5 7 9 20 21 23 12 19 22 14 19 19 22 22 12 19 22 14 19 19 22 5 12 5 1 4 2 1 4 5 12 5 1 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9478 171.5851 176.6255 169.9788 172.606 170.1387 173.2206 182.8152 185.4448 172.5703 195.0563 184.9278 173.4215 184.8242 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 3 3 20 20 2 2 3 3 12 12 12 6 6 4 4 7 7 10 10 4 4 10 10 21 21 11 11 13 13 24 24 9 9 11 11 13 13 9 9 15 15 9 11 24 2 4 17 17 18 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 8 8 8 12 12 16 16 16 12 12 12 12 19 19 19 19 6 6 6 12 12 19 19 19 19 19 19 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 19 19 19 19 13 13 13 13 13 22 22 22 4 13 4 13 5 21 5 21 7 10 21 2 13 5 20 5 20 5 20 23 24 23 24 23 24 5 15 5 15 5 15 7 23 7 23 7 23 20 21 20 21 12 12 12 8 8 7 24 7 79.215 -175.6849 -31.429 73.6711 -77.0462 26.327 177.5524 -79.0744 52.4769 169.1844 -56.5908 81.441 -24.8275 81.8017 -22.2498 -14.204 -118.2555 -146.702 109.2465 -126.28 -21.5734 103.5164 -151.7769 -39.9753 64.7314 -152.8124 -33.6985 -9.8387 109.2753 81.2007 -159.6854 -80.6848 22.063 167.5631 -89.6891 27.6231 130.3709 56.0932 -50.5877 -72.6661 -179.347 55.0457 -176.5878 -41.2917 -87.7536 15.8008 66.7151 -32.4951 -39.1997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0226877602 PCM SMD-Coulomb. 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0.000000 0.986215 0.000000 0.964930 1.550348 0.000000 3.036519 2.167388 3.405797 0.000000 3.508248 3.498060 4.312831 3.650458 0.000000 4.122713 3.543397 4.441782 1.872428 3.479791 0.000000 4.682451 4.040846 5.141244 2.233207 3.436451 0.988319 0.000000 4.280086 3.635499 5.128043 3.051750 3.093768 3.833161 3.359805 0.000000 4.073165 3.621272 4.980130 3.343675 2.251095 3.851799 3.433854 0.983230 0.000000 4.837544 4.277463 5.011049 2.553755 4.353216 0.964691 1.565481 4.722503 4.788541 0.000000 4.917859 4.306966 5.787866 3.905849 3.803452 4.782918 4.268056 0.964840 1.560266 5.654872 0.000000 2.752877 1.775534 3.195609 0.977587 3.876672 2.826335 3.067583 2.801761 3.211850 3.529684 3.513023 0.000000 3.102556 2.215964 3.758849 1.532394 3.464149 3.051776 3.007312 1.838122 2.340967 3.876513 2.537457 0.978643 0.000000 4.191149 4.100236 5.070267 4.146428 0.991818 4.064968 3.797652 2.754762 1.794174 4.958563 3.289915 4.266510 3.647053 0.000000 4.437730 4.520696 5.329050 4.927408 1.565985 4.949480 4.745109 3.411172 2.431494 5.841255 3.769921 4.946055 4.330249 0.965171 0.000000 6.418988 6.119728 7.168167 5.196006 3.141417 4.237635 3.566103 4.014121 3.460465 4.801581 4.537745 5.676029 5.091494 2.766913 3.401926 0.000000 5.626099 5.397241 6.418927 4.766001 2.248281 4.055152 3.506360 3.460907 2.744496 4.763221 4.003091 5.147334 4.537201 1.796082 2.430917 0.982093 0.000000 6.571075 6.345793 7.240996 5.430701 3.326840 4.204440 3.666685 4.727895 4.140643 4.645814 5.346696 6.023534 5.565785 3.194327 3.787209 0.965103 1.544345 0.000000 2.804043 2.927395 3.306678 3.175552 1.726293 2.802973 3.246359 4.095249 3.520597 3.510577 4.955046 3.616691 3.656341 2.713126 3.186646 4.209181 3.537419 4.081894 0.000000 1.835532 2.097917 2.362007 2.937630 2.159562 3.130679 3.667283 4.054779 3.576969 3.867048 4.867202 3.170708 3.324350 3.081758 3.453314 4.977429 4.234941 4.961323 0.980562 0.000000 3.107883 2.939906 3.538264 2.525207 2.150489 1.833293 2.354314 3.878591 3.483225 2.539077 4.812833 3.175493 3.291997 3.026517 3.715366 4.018508 3.509079 3.892711 0.979132 1.544018 0.000000 5.730008 5.048417 6.370974 3.365987 3.784436 2.731155 1.754945 2.831246 3.012693 3.239542 3.505372 3.878233 3.389018 3.678703 4.618464 2.807510 2.967324 3.285365 4.334568 4.788840 3.660020 0.000000 5.934577 5.382651 6.623991 3.949972 3.421088 3.095666 2.187662 3.114426 2.998730 3.630195 3.756823 4.474847 3.935551 3.223661 4.123423 1.838447 2.134404 2.351388 4.166483 4.766176 3.622283 0.980690 0.000000 5.218194 4.509468 5.932756 3.041757 3.461290 2.961116 2.120236 1.876972 2.200584 3.657027 2.539389 3.329504 2.665214 3.254435 4.157144 3.086307 2.973124 3.718416 4.201896 4.499316 3.645574 0.977691 1.537633 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:-3.2093,.9025,.218;-2.8357,.0001,.3546;-3.9837,.774,-.3431;-1.4511,-1.503,-.3673;.2009,1.7183,.1022;-.2583,-1.1766,-1.7733;.5776,-1.3986,-1.295;.3287,-.7307,1.9883;.5035,.2046,1.7407;-.2347,-1.661,-2.6072;.5207,-.804,2.931;-1.9108,-1.5089,.4954;-1.2,-1.2794,1.1277;.8518,1.7229,.8505;.7584,2.5795,1.2854;3.1841,.8451,-.3519;2.403,1.2666,.0685;3.1879,1.1762,-1.2585;-.8809,1.5008,-1.2254;-1.7451,1.3913,-.7752;-.6523,.5961,-1.5218;1.9063,-1.6486,-.1761;2.4415,-.8358,-.2975;1.4149,-1.4763,.6514; 1.1717027 0.7099075 0.6533251 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= 2.25D-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 -2.26037178e-01 4.96382377e-01 3.59774190e-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 -0.002070619 0.001632689 -0.001034263 -0.000159190 -0.002113663 0.001242175 0.002740456 0.000218492 -0.002482273 0.002279761 0.001730806 0.002273024 0.001682381 0.000807299 0.000237111 -0.001004381 0.000369296 -0.003476609 -0.000187741 -0.000456730 0.001407866 0.002738669 -0.001477081 0.000844653 -0.000711895 0.000915003 -0.000061511 0.002829452 0.000028560 0.000925327 -0.002360465 -0.001506756 0.000034883 0.000532279 -0.001737287 -0.002402148 -0.002999941 0.000128096 0.001866560 -0.001146555 0.000778188 0.002376269 -0.001839424 0.000541797 -0.002837023 0.001136578 -0.000881787 0.002961945 -0.003781267 0.000252621 -0.001126820 0.002719177 0.001264542 -0.002678860 -0.000737073 0.002852503 0.000830907 0.000207029 -0.000372340 -0.001536008 0.001815995 -0.002018720 0.001997956 0.000851820 -0.001427776 0.002121078 -0.000560913 0.001965609 0.000810595 -0.001974134 -0.001493360 -0.002294833 0.003781267 0.001743478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.844889942353 -611.844890691735 -0.000000749382 -611.844890686801 0.000000004935 -611.844890703006 -0.000000016205 -611.844890703218 -0.000000000212 -611.844890703248 -0.000000000030 -611.844890703 6 6.097367151845e+02 -2.437326503798e+03 7.203449722421e+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) PT12022.100S Thu May 4 16:08:23 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 -0.752715 0.414158 0.319783 0.340983 0.409284 -0.773499 0.406763 -0.785983 0.440499 0.350680 0.347684 -0.697895 0.367167 -0.743464 0.319105 -0.592878 0.308837 0.306013 -0.773864 0.408507 0.375525 -0.794792 0.408590 0.391512 -0.00000 -19.12988 -19.12984 -19.12722 -19.12312 -19.12105 -19.11524 -19.11487 -19.11462 -1.02893 -1.01870 -1.01544 -1.01435 -1.00892 -0.99992 -0.99532 -0.99199 -0.54682 -0.53914 -0.53522 -0.53054 -0.53010 -0.52267 -0.52021 -0.51970 -0.43870 -0.42837 -0.41288 -0.40455 -0.39900 -0.39014 -0.38859 -0.36875 -0.33109 -0.32761 -0.32627 -0.32312 -0.32049 -0.31857 -0.31653 -0.31437 0.00627 0.04244 0.04980 0.05475 0.07356 0.09536 0.09817 0.10481 0.10842 0.12890 0.13206 0.13928 0.14811 0.15392 0.15770 0.16185 0.16543 0.17851 0.18594 0.19035 0.20509 0.20706 0.21182 0.21885 0.22600 0.23329 0.23571 0.24681 0.25116 0.25428 0.26215 0.26951 0.27289 0.27660 0.28295 0.28487 0.28906 0.29649 0.30068 0.31152 0.35487 0.36887 0.38362 0.42489 0.45645 0.46016 0.46941 0.50200 0.50787 0.52443 0.53755 0.54030 0.54381 0.56518 0.56715 0.57693 0.60037 0.60888 0.61412 0.62877 0.63948 0.64836 0.66174 0.68580 0.90437 0.92879 0.95456 0.97595 0.98061 0.99018 0.99500 1.00950 1.02104 1.03163 1.03903 1.04324 1.05659 1.06675 1.07001 1.07336 1.08054 1.08954 1.09895 1.10232 1.11247 1.11628 1.12729 1.13486 1.23030 1.23477 1.24411 1.25876 1.27247 1.29096 1.29526 1.30623 1.32811 1.33131 1.36025 1.37721 1.38845 1.39230 1.40561 1.40982 1.42269 1.45757 1.47334 1.47898 1.50085 1.52476 1.53942 1.55733 1.58063 1.58577 1.60825 1.61706 1.63869 1.67041 1.68208 1.70399 1.71704 1.72946 1.75040 1.77326 1.77796 1.79255 1.84487 1.85855 2.02733 2.03272 2.03891 2.05388 2.06242 2.17991 2.22117 2.27411 2.29158 2.31769 2.32994 2.34233 2.36756 2.39093 2.43221 2.45482 2.53201 2.53472 2.57410 2.58797 2.59322 2.67242 2.68964 2.69844 2.71273 2.72588 2.73209 2.75688 2.79971 2.80406 2.84478 2.87344 3.06197 3.06855 3.08489 3.09600 3.09928 3.10282 3.12032 3.12556 3.13388 3.14433 3.15549 3.16102 3.17289 3.17459 3.18379 3.18974 3.29717 3.30701 3.31505 3.32529 3.33543 3.35550 3.36890 3.38969 3.68196 3.69329 3.70692 3.71537 3.73097 3.73473 3.75002 3.76528 3.89791 3.90475 3.90991 3.92292 3.92721 3.93401 3.95326 3.95905 5.00523 5.00712 5.01108 5.02102 5.02927 5.03849 5.05304 5.05985 5.35745 5.37241 5.40203 5.43937 5.44834 5.46861 5.49274 5.49781 5.64649 5.66206 5.67127 5.67632 5.68206 5.69130 5.73007 5.74597 49.87223 49.87996 49.90571 49.91852 49.92655 49.93767 49.94569 49.97827 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 -0.757047 0.411214 0.322529 0.351483 0.407994 -0.761215 0.397932 -0.731528 0.381052 0.353853 0.354310 -0.717772 0.374346 -0.743296 0.341419 -0.717929 0.400081 0.312676 -0.746451 0.389558 0.372018 -0.731916 0.388185 0.348503 -0.00000 1.81549306e-02 8.68766564e-01 -1.01383608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0461 2.2082 -0.2577 2.2236 -66.8944 -59.5348 -38.2709 5.8484 4.5576 7.4063 -11.9944 -4.6348 16.6291 5.8484 4.5576 7.4063 -67.9900 33.0842 15.9904 12.9590 16.2174 -39.6433 21.1920 -19.1790 5.4629 -8.1419 -1300.5529 -610.1096 -292.6391 -10.3451 48.8653 42.6228 68.5699 13.8185 37.6081 -384.5332 -262.8529 -143.3949 -32.2078 13.3038 21.0059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8448907 6.208E-9 1.563E-5 14.1475284,-3.7194345,-10.4280939,1.044071,4.3301837,1.2752097 C01 [X(H16O8)] -0.1904225 0.7913586 -0.3207091 -0.000001241 -0.000022212 -0.000003766 -0.000001503 -0.000011026 -0.000007477 -0.000013967 -0.000001116 0.000003400 0.000020147 0.000010311 -0.000005593 -0.000025718 -0.000018144 0.000000575 -0.000008178 0.000022949 0.000007649 0.000009561 0.000009070 -0.000012683 0.000001850 0.000008216 0.000022931 0.000006005 -0.000024206 -0.000012191 -0.000003724 -0.000005149 -0.000018908 0.000011064 -0.000004280 0.000005600 -0.000000092 0.000027760 0.000016742 0.000010248 -0.000031150 -0.000011568 0.000003965 0.000017706 -0.000017841 -0.000002782 -0.000015289 0.000012731 -0.000001558 0.000013615 0.000002538 -0.000012316 -0.000013666 -0.000000399 0.000001785 -0.000002324 0.000003598 -0.000013659 -0.000030385 -0.000021917 -0.000000288 0.000045795 0.000027973 -0.000003775 0.000010802 0.000004736 0.000006330 0.000030029 -0.000036002 -0.000000464 -0.000016866 0.000012961 0.000018310 -0.000000440 0.000026911 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:.7001,-.3012,-3.2901;.7266,-1.0219,-2.6173;1.5159,-.3971,-3.7964;1.3225,-1.592,-.613;-.7053,1.4433,-.5903;2.0138,-.3614,.6172;1.358,-.5116,1.3411;-1.6358,-1.4212,.117;-1.7765,-.4644,-.0605;2.8875,-.4109,1.0232;-2.5088,-1.8318,.1077;.7374,-2.1015,-1.2078;-.1491,-1.9685,-.8153;-1.6009,1.3169,-.1833;-2.2162,1.8352,-.7164;-1.128,1.7644,2.506;-1.3419,1.716,1.5487;-.4394,2.4372,2.5734;.9224,1.5101,-1.1612;.8796,.9707,-1.979;1.382,.9307,-.5195;-.0309,-.8163,2.3697;-.376,.087,2.5332;-.6294,-1.1675,1.681; Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 8h2O-solo CONF7 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:.7001,-.3012,-3.2901;.7266,-1.0219,-2.6173;1.5159,-.3971,-3.7964;1.3225,-1.592,-.613;-.7054,1.4433,-.5903;2.0138,-.3614,.6172;1.358,-.5116,1.3411;-1.6358,-1.4212,.117;-1.7765,-.4644,-.0605;2.8875,-.4109,1.0232;-2.5088,-1.8318,.1077;.7374,-2.1015,-1.2078;-.1491,-1.9685,-.8153;-1.6009,1.3169,-.1833;-2.2162,1.8352,-.7164;-1.128,1.7644,2.506;-1.3419,1.716,1.5487;-.4394,2.4372,2.5734;.9224,1.5101,-1.1612;.8796,.9707,-1.979;1.382,.9307,-.5195;-.0309,-.8163,2.3697;-.376,.087,2.5332;-.6294,-1.1675,1.681; Optimization 8h2O-solo CONF7 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/CONF7/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 1 1 1 2 4 4 5 5 6 6 6 7 8 8 8 8 9 12 14 16 16 16 19 19 22 22 2 3 20 12 6 12 14 19 7 10 21 22 9 11 13 24 14 13 15 17 18 23 20 21 23 24 0.9862 0.9649 1.8355 1.7755 1.8724 0.9776 0.9918 1.7263 0.9883 0.9647 1.8333 1.7549 0.9832 0.9648 1.8381 1.877 1.7942 0.9786 0.9652 0.9821 0.9651 1.8384 0.9806 0.9791 0.9807 0.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 4 4 4 7 7 10 9 9 9 11 11 13 2 2 4 8 5 5 9 17 17 18 5 5 20 7 7 23 1 1 1 4 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 13 14 14 14 16 16 16 19 19 19 22 22 22 3 20 20 12 7 10 21 10 21 21 11 13 24 13 24 24 4 13 13 12 9 15 15 18 23 23 20 21 21 23 24 24 105.2267 90.941 111.1622 164.4262 97.8337 125.2508 85.9049 106.555 109.4232 127.5421 106.434 108.2956 95.485 126.8878 123.4139 91.6746 99.7748 103.3129 103.1349 167.5723 104.0609 106.2907 120.5722 104.9512 93.3543 110.0692 102.3158 101.7049 103.9769 102.4876 97.6984 103.47 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 14 6 8 1 6 16 8 1 14 6 8 1 6 16 8 2 5 7 9 20 21 23 24 2 5 7 9 20 21 23 24 12 19 22 14 19 19 22 22 12 19 22 14 19 19 22 22 5 12 5 1 4 2 1 4 5 12 5 1 4 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.8322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9478 171.5851 176.6255 169.9788 172.606 170.1387 173.2206 182.8152 185.4448 172.5703 195.0563 184.9278 173.4215 184.8242 165.6283 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 3 3 20 20 2 2 3 3 12 12 12 6 6 4 4 7 7 10 10 4 4 10 10 21 21 11 11 13 13 24 24 9 9 11 11 13 13 9 9 15 15 9 11 24 2 4 17 17 18 18 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 8 8 8 12 12 16 16 16 16 12 12 12 12 19 19 19 19 6 6 6 12 12 19 19 19 19 19 19 22 22 22 22 22 22 14 14 14 14 14 14 22 22 22 22 22 22 19 19 19 19 13 13 13 13 13 22 22 22 22 4 13 4 13 5 21 5 21 7 10 21 2 13 5 20 5 20 5 20 23 24 23 24 23 24 5 15 5 15 5 15 7 23 7 23 7 23 20 21 20 21 12 12 12 8 8 7 24 7 24 79.215 -175.6849 -31.429 73.6711 -77.0462 26.327 177.5524 -79.0744 52.4769 169.1844 -56.5908 81.441 -24.8275 81.8017 -22.2498 -14.204 -118.2555 -146.702 109.2465 -126.28 -21.5734 103.5164 -151.7769 -39.9753 64.7314 -152.8124 -33.6985 -9.8387 109.2753 81.2007 -159.6854 -80.6848 22.063 167.5631 -89.6891 27.6231 130.3709 56.0932 -50.5877 -72.6661 -179.347 55.0457 -176.5878 -41.2917 -87.7536 15.8008 66.7151 -32.4951 -39.1997 -138.4099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00028 0.00065 0.00077 0.00087 0.00119 0.00155 0.00235 0.00277 0.00330 0.00409 0.00461 0.00552 0.00591 0.00618 0.00678 0.00731 0.00784 0.00840 0.00866 0.00913 0.00953 0.01008 0.01076 0.01131 0.01157 0.01238 0.01247 0.01337 0.01379 0.01467 0.01514 0.01541 0.01580 0.01675 0.01725 0.01842 0.01983 0.02310 0.04155 0.04746 0.04869 0.05061 0.05344 0.05576 0.05735 0.06172 0.09523 0.11039 0.34848 0.40771 0.41628 0.42127 0.42627 0.43781 0.44668 0.45437 0.46354 0.46536 0.47516 0.52637 0.52699 0.52710 0.52819 0.52822 0.59042 Angle between quadratic step and forces= 72.77 degrees. 1 2 3 0.00163811 0.00000806 0.00000000 0.00001193 0.00000339 0.00000339 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 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 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 1.86368 1.82345 3.46865 3.35527 3.53838 1.84737 1.87426 3.26222 1.86765 1.82300 3.46442 3.31637 1.85804 1.82328 3.47355 3.54696 3.39050 1.84937 1.82391 1.85589 1.82378 3.47416 1.85299 1.85029 1.85324 1.84757 1.83655 1.58722 1.94015 2.86978 1.70752 2.18604 1.49932 1.85974 1.90980 2.22603 1.85762 1.89011 1.66653 2.21461 2.15398 1.60002 1.74140 1.80315 1.80004 2.92469 1.81621 1.85512 2.10438 1.83174 1.62934 1.92107 1.78575 1.77509 1.81474 1.78875 1.70516 1.80589 2.98158 3.05342 2.99472 3.08270 2.96669 3.01254 2.96948 3.02327 3.19073 3.23662 3.01192 3.40437 3.22760 3.02678 3.22579 2.89076 1.38256 -3.06628 -0.54854 1.28580 -1.34471 0.45949 3.09887 -1.38011 0.91589 2.95283 -0.98770 1.42141 -0.43332 1.42771 -0.38833 -0.24791 -2.06395 -2.56043 1.90671 -2.20400 -0.37653 1.80670 -2.64901 -0.69770 1.12978 -2.66708 -0.58815 -0.17172 1.90721 1.41722 -2.78704 -1.40821 0.38507 2.92453 -1.56537 0.48211 2.27540 0.97901 -0.88292 -1.26826 -3.13020 0.96073 -3.08204 -0.72068 -1.53159 0.27578 1.16440 -0.56715 -0.68416 -2.41571 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00198 -0.00073 -0.00309 0.00019 -0.00010 0.00045 0.00004 -0.00002 -0.00024 -0.00106 -0.00007 -0.00001 0.00181 0.00032 0.00084 -0.00011 -0.00003 0.00001 0.00000 0.00029 -0.00016 -0.00007 -0.00004 -0.00006 -0.00003 0.00032 0.00027 0.00257 -0.00003 -0.00781 0.00041 0.00020 0.00083 0.00520 -0.00016 -0.00091 0.00015 0.00005 0.00051 0.00029 -0.00041 0.00071 0.00005 -0.00242 0.00015 0.00000 0.00024 0.00004 -0.00056 -0.00160 -0.00003 0.00006 0.00004 0.00160 0.00057 0.00005 0.00025 0.00046 -0.00016 0.00131 -0.00073 -0.00090 -0.00085 -0.00076 0.00034 0.00004 0.00010 0.00018 0.00075 -0.00115 -0.00059 -0.00044 0.00264 0.00274 0.00225 0.00234 0.00074 0.00063 0.00070 0.00059 -0.00180 -0.00554 -0.00269 0.00158 0.00094 -0.00101 -0.00077 -0.00095 -0.00071 -0.00896 -0.00871 0.00073 0.00111 0.00985 0.01024 0.00117 0.00155 0.00016 0.00085 -0.00037 0.00032 -0.00013 0.00055 0.00107 0.00272 0.00110 0.00275 0.00016 0.00181 -0.00018 -0.00028 -0.00069 -0.00079 -0.00296 -0.00427 -0.00315 0.00261 0.00240 -0.00098 -0.00173 -0.00053 -0.00128 0.00003 -0.00002 0.00198 -0.00073 -0.00309 0.00019 -0.00010 0.00045 0.00004 -0.00002 -0.00024 -0.00106 -0.00007 -0.00001 0.00181 0.00031 0.00084 -0.00011 -0.00003 0.00001 0.00000 0.00029 -0.00016 -0.00007 -0.00004 -0.00006 -0.00003 0.00032 0.00027 0.00257 -0.00003 -0.00780 0.00042 0.00018 0.00082 0.00519 -0.00016 -0.00091 0.00015 0.00005 0.00052 0.00029 -0.00040 0.00071 0.00005 -0.00242 0.00015 -0.00000 0.00025 0.00004 -0.00056 -0.00160 -0.00003 0.00006 0.00004 0.00160 0.00057 0.00005 0.00025 0.00046 -0.00015 0.00132 -0.00073 -0.00090 -0.00085 -0.00077 0.00035 0.00004 0.00010 0.00018 0.00074 -0.00115 -0.00059 -0.00044 0.00264 0.00274 0.00224 0.00234 0.00074 0.00063 0.00070 0.00059 -0.00181 -0.00554 -0.00269 0.00158 0.00094 -0.00101 -0.00077 -0.00095 -0.00070 -0.00897 -0.00872 0.00073 0.00111 0.00985 0.01023 0.00117 0.00155 0.00016 0.00085 -0.00037 0.00032 -0.00013 0.00055 0.00107 0.00271 0.00110 0.00275 0.00016 0.00181 -0.00018 -0.00028 -0.00069 -0.00079 -0.00296 -0.00427 -0.00315 0.00261 0.00240 -0.00098 -0.00173 -0.00053 -0.00128 1.86370 1.82343 3.47063 3.35454 3.53528 1.84757 1.87416 3.26267 1.86769 1.82298 3.46418 3.31530 1.85797 1.82328 3.47536 3.54728 3.39133 1.84926 1.82388 1.85590 1.82379 3.47445 1.85283 1.85022 1.85319 1.84751 1.83652 1.58754 1.94041 2.87234 1.70749 2.17824 1.49974 1.85991 1.91061 2.23122 1.85747 1.88921 1.66667 2.21466 2.15449 1.60031 1.74099 1.80386 1.80010 2.92227 1.81635 1.85512 2.10463 1.83179 1.62878 1.91947 1.78572 1.77514 1.81478 1.79035 1.70572 1.80594 2.98183 3.05388 2.99457 3.08401 2.96596 3.01165 2.96863 3.02250 3.19107 3.23666 3.01202 3.40455 3.22834 3.02563 3.22520 2.89032 1.38520 -3.06354 -0.54630 1.28815 -1.34397 0.46012 3.09957 -1.37951 0.91409 2.94729 -0.99038 1.42299 -0.43239 1.42670 -0.38910 -0.24885 -2.06465 -2.56940 1.89799 -2.20328 -0.37542 1.81655 -2.63878 -0.69653 1.13133 -2.66692 -0.58730 -0.17208 1.90753 1.41709 -2.78648 -1.40715 0.38779 2.92563 -1.56262 0.48228 2.27721 0.97883 -0.88320 -1.26895 -3.13098 0.95776 -3.08631 -0.72383 -1.52898 0.27818 1.16341 -0.56888 -0.68470 -2.41699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.013333 0.001638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.471800e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 495.4129760037 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) -0.0223158890 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986215 0.000000 0.964930 1.550348 0.000000 3.036519 2.167388 3.405797 0.000000 3.508248 3.498060 4.312831 3.650458 0.000000 4.122713 3.543397 4.441782 1.872428 3.479791 0.000000 4.682451 4.040846 5.141244 2.233207 3.436451 0.988319 0.000000 4.280086 3.635499 5.128043 3.051750 3.093768 3.833161 3.359805 0.000000 4.073165 3.621272 4.980130 3.343675 2.251095 3.851799 3.433854 0.983230 0.000000 4.837544 4.277463 5.011049 2.553755 4.353216 0.964691 1.565481 4.722503 4.788541 0.000000 4.917859 4.306966 5.787866 3.905849 3.803452 4.782918 4.268056 0.964840 1.560266 5.654872 0.000000 2.752877 1.775534 3.195609 0.977587 3.876672 2.826335 3.067583 2.801761 3.211850 3.529684 3.513023 0.000000 3.102556 2.215964 3.758849 1.532394 3.464149 3.051776 3.007312 1.838122 2.340967 3.876513 2.537457 0.978643 0.000000 4.191149 4.100236 5.070267 4.146428 0.991818 4.064968 3.797652 2.754762 1.794174 4.958563 3.289915 4.266510 3.647053 0.000000 4.437730 4.520696 5.329050 4.927408 1.565985 4.949480 4.745109 3.411172 2.431494 5.841255 3.769921 4.946055 4.330249 0.965171 0.000000 6.418988 6.119728 7.168167 5.196006 3.141417 4.237635 3.566103 4.014121 3.460465 4.801581 4.537745 5.676029 5.091494 2.766913 3.401926 0.000000 5.626099 5.397241 6.418927 4.766001 2.248281 4.055152 3.506360 3.460907 2.744496 4.763221 4.003091 5.147334 4.537201 1.796082 2.430917 0.982093 0.000000 6.571075 6.345793 7.240996 5.430701 3.326840 4.204440 3.666685 4.727895 4.140643 4.645814 5.346696 6.023534 5.565785 3.194327 3.787209 0.965103 1.544345 0.000000 2.804043 2.927395 3.306678 3.175552 1.726293 2.802973 3.246359 4.095249 3.520597 3.510577 4.955046 3.616691 3.656341 2.713126 3.186646 4.209181 3.537419 4.081894 0.000000 1.835532 2.097917 2.362007 2.937630 2.159562 3.130679 3.667283 4.054779 3.576969 3.867048 4.867202 3.170708 3.324350 3.081758 3.453314 4.977429 4.234941 4.961323 0.980562 0.000000 3.107883 2.939906 3.538264 2.525207 2.150489 1.833293 2.354314 3.878591 3.483225 2.539077 4.812833 3.175493 3.291997 3.026517 3.715366 4.018508 3.509079 3.892711 0.979132 1.544018 0.000000 5.730008 5.048417 6.370974 3.365987 3.784436 2.731155 1.754945 2.831246 3.012693 3.239542 3.505372 3.878233 3.389018 3.678703 4.618464 2.807510 2.967324 3.285365 4.334568 4.788840 3.660020 0.000000 5.934577 5.382651 6.623991 3.949972 3.421088 3.095666 2.187662 3.114426 2.998730 3.630195 3.756823 4.474847 3.935551 3.223661 4.123423 1.838447 2.134404 2.351388 4.166483 4.766176 3.622283 0.980690 0.000000 5.218194 4.509468 5.932756 3.041757 3.461290 2.961116 2.120236 1.876972 2.200584 3.657027 2.539389 3.329504 2.665214 3.254435 4.157144 3.086307 2.973124 3.718416 4.201896 4.499316 3.645574 0.977691 1.537633 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:-3.2093,.9025,.218;-2.8357,.0001,.3546;-3.9837,.774,-.3431;-1.4511,-1.503,-.3673;.2009,1.7183,.1022;-.2583,-1.1766,-1.7733;.5776,-1.3986,-1.295;.3287,-.7307,1.9883;.5035,.2046,1.7407;-.2347,-1.661,-2.6072;.5207,-.804,2.931;-1.9108,-1.5089,.4954;-1.2,-1.2794,1.1277;.8518,1.7229,.8505;.7584,2.5795,1.2854;3.1841,.8451,-.3519;2.403,1.2666,.0685;3.1879,1.1762,-1.2585;-.8809,1.5008,-1.2254;-1.7451,1.3913,-.7752;-.6523,.5961,-1.5218;1.9063,-1.6486,-.1761;2.4415,-.8358,-.2975;1.4149,-1.4763,.6514; 1.1717027 0.7099075 0.6533251 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= 2.25D-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 -611.844890703240 -611.844890703 1 6.097367199934e+02 -2.437326525750e+03 7.203449893849e+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= 3.44D+01 1.47D+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= 1.33D+00 1.52D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.25D-02 1.43D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.90D-05 5.74D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 6.37D-08 2.80D-05. 42 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 7.08D-11 6.36D-07. 4 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 4.84D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 406 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.427 -0.459 86.031 -0.452 0.165 87.672 82.037 -0.618 79.635 -0.209 0.735 82.754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3182.700S Thu May 4 16:15:02 2023 -19.12988 -19.12984 -19.12722 -19.12312 -19.12105 -19.11524 -19.11487 -19.11462 -1.02893 -1.01870 -1.01544 -1.01435 -1.00892 -0.99992 -0.99532 -0.99199 -0.54682 -0.53914 -0.53522 -0.53054 -0.53010 -0.52267 -0.52021 -0.51970 -0.43870 -0.42837 -0.41288 -0.40455 -0.39900 -0.39014 -0.38859 -0.36875 -0.33109 -0.32761 -0.32627 -0.32312 -0.32049 -0.31857 -0.31653 -0.31437 0.00627 0.04244 0.04980 0.05475 0.07356 0.09536 0.09817 0.10481 0.10842 0.12890 0.13206 0.13928 0.14811 0.15392 0.15770 0.16185 0.16543 0.17851 0.18594 0.19035 0.20509 0.20706 0.21182 0.21885 0.22600 0.23329 0.23571 0.24681 0.25116 0.25428 0.26215 0.26951 0.27289 0.27660 0.28295 0.28487 0.28906 0.29649 0.30068 0.31152 0.35487 0.36887 0.38362 0.42489 0.45645 0.46016 0.46941 0.50200 0.50787 0.52443 0.53755 0.54030 0.54381 0.56518 0.56715 0.57693 0.60037 0.60888 0.61412 0.62877 0.63948 0.64836 0.66174 0.68580 0.90437 0.92879 0.95456 0.97595 0.98061 0.99018 0.99500 1.00950 1.02104 1.03163 1.03903 1.04324 1.05659 1.06675 1.07001 1.07336 1.08054 1.08954 1.09895 1.10232 1.11247 1.11628 1.12729 1.13486 1.23030 1.23477 1.24411 1.25876 1.27247 1.29096 1.29526 1.30623 1.32811 1.33131 1.36025 1.37721 1.38845 1.39230 1.40561 1.40982 1.42269 1.45757 1.47334 1.47898 1.50085 1.52476 1.53942 1.55733 1.58063 1.58577 1.60825 1.61706 1.63869 1.67041 1.68208 1.70399 1.71704 1.72946 1.75040 1.77326 1.77796 1.79255 1.84487 1.85855 2.02733 2.03272 2.03891 2.05388 2.06242 2.17991 2.22117 2.27411 2.29158 2.31769 2.32994 2.34233 2.36756 2.39093 2.43221 2.45482 2.53201 2.53472 2.57410 2.58797 2.59322 2.67242 2.68964 2.69844 2.71273 2.72588 2.73209 2.75688 2.79971 2.80406 2.84478 2.87344 3.06197 3.06855 3.08489 3.09600 3.09928 3.10282 3.12032 3.12556 3.13388 3.14433 3.15549 3.16102 3.17289 3.17459 3.18379 3.18974 3.29717 3.30701 3.31505 3.32529 3.33543 3.35550 3.36890 3.38969 3.68196 3.69329 3.70692 3.71537 3.73097 3.73473 3.75002 3.76528 3.89791 3.90475 3.90991 3.92292 3.92721 3.93401 3.95326 3.95905 5.00523 5.00712 5.01108 5.02102 5.02927 5.03849 5.05304 5.05985 5.35745 5.37241 5.40203 5.43937 5.44834 5.46861 5.49274 5.49781 5.64649 5.66205 5.67127 5.67632 5.68206 5.69130 5.73007 5.74597 49.87223 49.87996 49.90571 49.91852 49.92655 49.93767 49.94569 49.97827 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 -0.757047 0.411214 0.322529 0.351483 0.407994 -0.761215 0.397932 -0.731528 0.381052 0.353853 0.354310 -0.717772 0.374346 -0.743296 0.341419 -0.717930 0.400081 0.312676 -0.746451 0.389558 0.372018 -0.731916 0.388185 0.348503 -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 -0.023304 -0.009430 0.003835 0.008057 0.006117 -0.005172 0.015126 0.004772 -0.00000 1.81549928e-02 8.68766580e-01 -1.01383805e-01 8.94271529e+01 -4.59169732e-01 8.60314382e+01 -4.51738105e-01 1.65489894e-01 8.76720763e+01 -15.2236 -11.4413 -5.2146 -0.0011 -0.0005 0.0005 32.3349 37.9326 45.1825 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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0.167255e+01 0.223379 0.514350 12 0.165807e+01 0.219603 0.505654 13 0.160669e+01 0.205931 0.474174 14 0.157842e+01 0.198223 0.456426 15 0.156614e+01 0.194832 0.448617 16 0.153783e+01 0.186909 0.430374 17 0.150184e+01 0.176622 0.406688 18 0.147043e+01 0.167445 0.385557 19 0.143936e+01 0.158171 0.364202 20 0.142670e+01 0.154331 0.355361 21 0.139591e+01 0.144858 0.333548 22 0.138104e+01 0.140206 0.322837 23 0.132866e+01 0.123413 0.284168 24 0.118206e+01 0.072641 0.167262 25 0.116570e+01 0.066588 0.153325 26 0.114911e+01 0.060360 0.138984 27 0.112365e+01 0.050631 0.116582 28 0.110503e+01 0.043375 0.099875 29 0.109001e+01 0.037430 0.086186 30 0.108096e+01 0.033810 0.077851 31 0.107046e+01 0.029569 0.068086 32 0.105901e+01 0.024901 0.057338 33 0.105295e+01 0.022406 0.051592 0.100000e+01 0.000000 0.000000 0.679798e+08 7.832380 18.034721 0.117732e+07 6.070894 13.978749 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0461 2.2082 -0.2577 2.2236 -66.8944 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8448907 1.295E-9 1.563E-5 0.1955404 0.2158475 -611.6290432 -611.628099 -611.6971312 14.1475286,-3.7194347,-10.4280939,1.0440713,4.3301844,1.2752088 C01 [X(H16O8)] -0.1904223 0.7913588 -0.3207091 -0.6816262 -0.1154905 -0.0551733 -0.1471054 -1.0268241 0.0397158 -0.0429133 0.0258633 -1.2092473 0.3622969 0.0780785 -0.015269 0.0669053 0.638932 -0.3117687 -0.0001659 -0.3287841 0.8396148 0.3081275 0.0390503 0.0514643 0.0821581 0.3722451 -0.0142409 0.0200475 0.0216543 0.402825 0.5111971 0.1530533 0.1946355 0.1191256 0.5449026 0.1377416 0.1390875 0.1279837 0.5532151 1.1124271 0.026921 -0.2842142 0.0145907 0.3754852 0.0458349 -0.2437545 0.0481563 0.4480926 -1.0549783 -0.0431602 0.1125822 -0.0666093 -1.0220159 0.0057633 0.1688059 -0.0010651 -0.9983156 0.8390511 0.0890185 -0.4022687 0.0934273 0.4307955 -0.0456129 -0.3814364 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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:.7001,-.3012,-3.2901;.7266,-1.0219,-2.6173;1.5159,-.3971,-3.7964;1.3225,-1.592,-.613;-.7053,1.4433,-.5903;2.0138,-.3614,.6172;1.358,-.5116,1.3411;-1.6358,-1.4212,.117;-1.7765,-.4644,-.0605;2.8875,-.4109,1.0232;-2.5088,-1.8318,.1077;.7374,-2.1015,-1.2078;-.1491,-1.9685,-.8153;-1.6009,1.3169,-.1833;-2.2162,1.8352,-.7164;-1.128,1.7644,2.506;-1.3419,1.716,1.5487;-.4394,2.4372,2.5734;.9224,1.5101,-1.1612;.8796,.9707,-1.979;1.382,.9307,-.5195;-.0309,-.8163,2.3697;-.376,.087,2.5332;-.6294,-1.1675,1.681; 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:.7001,-.3012,-3.2901;.7266,-1.0219,-2.6173;1.5159,-.3971,-3.7964;1.3225,-1.592,-.613;-.7054,1.4433,-.5903;2.0138,-.3614,.6172;1.358,-.5116,1.3411;-1.6358,-1.4212,.117;-1.7765,-.4644,-.0605;2.8875,-.4109,1.0232;-2.5088,-1.8318,.1077;.7374,-2.1015,-1.2078;-.1491,-1.9685,-.8153;-1.6009,1.3169,-.1833;-2.2162,1.8352,-.7164;-1.128,1.7644,2.506;-1.3419,1.716,1.5487;-.4394,2.4372,2.5734;.9224,1.5101,-1.1612;.8796,.9707,-1.979;1.382,.9307,-.5195;-.0309,-.8163,2.3697;-.376,.087,2.5332;-.6294,-1.1675,1.681; 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 CONF7 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 40 495.4129760037 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) -0.0223158890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986215 0.000000 0.964930 1.550348 0.000000 3.036519 2.167388 3.405797 0.000000 3.508248 3.498060 4.312831 3.650458 0.000000 4.122713 3.543397 4.441782 1.872428 3.479791 0.000000 4.682451 4.040846 5.141244 2.233207 3.436451 0.988319 0.000000 4.280086 3.635499 5.128043 3.051750 3.093768 3.833161 3.359805 0.000000 4.073165 3.621272 4.980130 3.343675 2.251095 3.851799 3.433854 0.983230 0.000000 4.837544 4.277463 5.011049 2.553755 4.353216 0.964691 1.565481 4.722503 4.788541 0.000000 4.917859 4.306966 5.787866 3.905849 3.803452 4.782918 4.268056 0.964840 1.560266 5.654872 0.000000 2.752877 1.775534 3.195609 0.977587 3.876672 2.826335 3.067583 2.801761 3.211850 3.529684 3.513023 0.000000 3.102556 2.215964 3.758849 1.532394 3.464149 3.051776 3.007312 1.838122 2.340967 3.876513 2.537457 0.978643 0.000000 4.191149 4.100236 5.070267 4.146428 0.991818 4.064968 3.797652 2.754762 1.794174 4.958563 3.289915 4.266510 3.647053 0.000000 4.437730 4.520696 5.329050 4.927408 1.565985 4.949480 4.745109 3.411172 2.431494 5.841255 3.769921 4.946055 4.330249 0.965171 0.000000 6.418988 6.119728 7.168167 5.196006 3.141417 4.237635 3.566103 4.014121 3.460465 4.801581 4.537745 5.676029 5.091494 2.766913 3.401926 0.000000 5.626099 5.397241 6.418927 4.766001 2.248281 4.055152 3.506360 3.460907 2.744496 4.763221 4.003091 5.147334 4.537201 1.796082 2.430917 0.982093 0.000000 6.571075 6.345793 7.240996 5.430701 3.326840 4.204440 3.666685 4.727895 4.140643 4.645814 5.346696 6.023534 5.565785 3.194327 3.787209 0.965103 1.544345 0.000000 2.804043 2.927395 3.306678 3.175552 1.726293 2.802973 3.246359 4.095249 3.520597 3.510577 4.955046 3.616691 3.656341 2.713126 3.186646 4.209181 3.537419 4.081894 0.000000 1.835532 2.097917 2.362007 2.937630 2.159562 3.130679 3.667283 4.054779 3.576969 3.867048 4.867202 3.170708 3.324350 3.081758 3.453314 4.977429 4.234941 4.961323 0.980562 0.000000 3.107883 2.939906 3.538264 2.525207 2.150489 1.833293 2.354314 3.878591 3.483225 2.539077 4.812833 3.175493 3.291997 3.026517 3.715366 4.018508 3.509079 3.892711 0.979132 1.544018 0.000000 5.730008 5.048417 6.370974 3.365987 3.784436 2.731155 1.754945 2.831246 3.012693 3.239542 3.505372 3.878233 3.389018 3.678703 4.618464 2.807510 2.967324 3.285365 4.334568 4.788840 3.660020 0.000000 5.934577 5.382651 6.623991 3.949972 3.421088 3.095666 2.187662 3.114426 2.998730 3.630195 3.756823 4.474847 3.935551 3.223661 4.123423 1.838447 2.134404 2.351388 4.166483 4.766176 3.622283 0.980690 0.000000 5.218194 4.509468 5.932756 3.041757 3.461290 2.961116 2.120236 1.876972 2.200584 3.657027 2.539389 3.329504 2.665214 3.254435 4.157144 3.086307 2.973124 3.718416 4.201896 4.499316 3.645574 0.977691 1.537633 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:-3.2093,.9025,.218;-2.8357,.0001,.3546;-3.9837,.774,-.3431;-1.4511,-1.503,-.3673;.2009,1.7183,.1022;-.2583,-1.1766,-1.7733;.5776,-1.3986,-1.295;.3287,-.7307,1.9883;.5035,.2046,1.7407;-.2347,-1.661,-2.6072;.5207,-.804,2.931;-1.9108,-1.5089,.4954;-1.2,-1.2794,1.1277;.8518,1.7229,.8505;.7584,2.5795,1.2854;3.1841,.8451,-.3519;2.403,1.2666,.0685;3.1879,1.1762,-1.2585;-.8809,1.5008,-1.2254;-1.7451,1.3913,-.7752;-.6523,.5961,-1.5218;1.9063,-1.6486,-.1761;2.4415,-.8358,-.2975;1.4149,-1.4763,.6514; 1.1717027 0.7099075 0.6533251 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= 2.25D-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 -611.844890703239 -611.844890703 1 6.097367128849e+02 -2.437326523514e+03 7.203449942568e+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. PT66.100S Thu May 4 16:15:11 2023 -19.12988 -19.12984 -19.12722 -19.12312 -19.12105 -19.11524 -19.11487 -19.11462 -1.02893 -1.01870 -1.01544 -1.01435 -1.00892 -0.99992 -0.99532 -0.99199 -0.54682 -0.53914 -0.53522 -0.53054 -0.53010 -0.52267 -0.52021 -0.51970 -0.43870 -0.42837 -0.41288 -0.40455 -0.39900 -0.39014 -0.38859 -0.36875 -0.33109 -0.32761 -0.32627 -0.32312 -0.32049 -0.31857 -0.31653 -0.31437 0.00627 0.04244 0.04980 0.05475 0.07356 0.09536 0.09817 0.10481 0.10842 0.12890 0.13206 0.13928 0.14811 0.15392 0.15770 0.16185 0.16543 0.17851 0.18594 0.19035 0.20509 0.20706 0.21182 0.21885 0.22600 0.23329 0.23571 0.24681 0.25116 0.25428 0.26215 0.26951 0.27289 0.27660 0.28295 0.28487 0.28906 0.29649 0.30068 0.31152 0.35487 0.36887 0.38362 0.42489 0.45645 0.46016 0.46941 0.50200 0.50787 0.52443 0.53755 0.54030 0.54381 0.56518 0.56715 0.57693 0.60037 0.60888 0.61412 0.62877 0.63948 0.64836 0.66174 0.68580 0.90437 0.92879 0.95456 0.97595 0.98061 0.99018 0.99500 1.00950 1.02104 1.03163 1.03903 1.04324 1.05659 1.06675 1.07001 1.07336 1.08054 1.08954 1.09895 1.10232 1.11247 1.11628 1.12729 1.13486 1.23030 1.23477 1.24411 1.25876 1.27247 1.29096 1.29526 1.30623 1.32811 1.33131 1.36025 1.37721 1.38845 1.39230 1.40561 1.40982 1.42269 1.45757 1.47334 1.47898 1.50085 1.52476 1.53942 1.55733 1.58063 1.58577 1.60825 1.61706 1.63869 1.67041 1.68208 1.70399 1.71704 1.72946 1.75040 1.77326 1.77796 1.79255 1.84487 1.85855 2.02733 2.03272 2.03891 2.05388 2.06242 2.17991 2.22117 2.27411 2.29158 2.31769 2.32994 2.34233 2.36756 2.39093 2.43221 2.45482 2.53201 2.53472 2.57410 2.58797 2.59322 2.67242 2.68964 2.69844 2.71273 2.72588 2.73209 2.75688 2.79971 2.80406 2.84478 2.87344 3.06197 3.06855 3.08489 3.09600 3.09928 3.10282 3.12032 3.12556 3.13388 3.14433 3.15549 3.16102 3.17289 3.17459 3.18379 3.18974 3.29717 3.30701 3.31505 3.32529 3.33543 3.35550 3.36890 3.38969 3.68196 3.69329 3.70692 3.71537 3.73097 3.73473 3.75002 3.76528 3.89791 3.90475 3.90991 3.92292 3.92721 3.93401 3.95326 3.95905 5.00523 5.00712 5.01108 5.02102 5.02927 5.03849 5.05304 5.05985 5.35745 5.37241 5.40203 5.43937 5.44834 5.46861 5.49274 5.49781 5.64649 5.66206 5.67127 5.67632 5.68206 5.69130 5.73007 5.74597 49.87223 49.87996 49.90571 49.91852 49.92655 49.93767 49.94569 49.97827 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 -0.757047 0.411214 0.322529 0.351483 0.407994 -0.761215 0.397932 -0.731528 0.381052 0.353853 0.354310 -0.717772 0.374345 -0.743295 0.341419 -0.717929 0.400081 0.312676 -0.746451 0.389558 0.372018 -0.731916 0.388185 0.348503 -0.00000 0.0461 2.2082 -0.2577 2.2236 -66.8944 -59.5348 -38.2709 5.8484 4.5576 7.4063 -11.9944 -4.6348 16.6291 5.8484 4.5576 7.4063 -67.9900 33.0842 15.9904 12.9590 16.2174 -39.6433 21.1920 -19.1790 5.4629 -8.1419 -1300.5530 -610.1096 -292.6391 -10.3451 48.8653 42.6228 68.5699 13.8185 37.6082 -384.5332 -262.8530 -143.3949 -32.2078 13.3038 21.0059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF7water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8448907 RMSD=1.733e-09 Dipole=-0.1904226,0.7913587,-0.3207091 Quadrupole=14.1475284,-3.7194347,-10.4280937,1.0440708,4.3301833,1.2752104 PG=C01 [X(H16O8)] 0 0.7001141805 -0.30123819 -3.2901135979 0 0.7265922444 -1.0218597289 -2.6173405961 0 1.5159265356 -0.3971206246 -3.7964212394 0 1.3224670476 -1.5920366126 -0.6129948103 0 -0.7053499422 1.4433026742 -0.5902887174 0 2.0138489844 -0.3613661701 0.6172192835 0 1.3579697774 -0.5115794162 1.3411205117 0 -1.6357575766 -1.4212163568 0.1170097763 0 -1.7764641817 -0.4644281724 -0.0604699763 0 2.8875299663 -0.4109437499 1.0232392964 0 -2.5088112668 -1.8318357461 0.1077393705 0 0.7374047902 -2.1015109599 -1.2078171329 0 -0.149131814 -1.9684914757 -0.8152601981 0 -1.6009247119 1.3169107049 -0.1832585812 0 -2.2162375025 1.8352391897 -0.7164377516 0 -1.1280050788 1.7644195336 2.5059584038 0 -1.3419453316 1.7159614133 1.5486767103 0 -0.4393844044 2.4372279566 2.5734491721 0 0.9224219809 1.510144331 -1.1612335025 0 0.879566724 0.9707069001 -1.9789578755 0 1.38196153 0.9307374695 -0.5195081039 0 -0.030933537 -0.816272938 2.3696831828 0 -0.3759767336 0.0870403089 2.5331562352 0 -0.6294152269 -1.167485694 1.6809539124 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:.7001,-.3012,-3.2901;.7266,-1.0219,-2.6173;1.5159,-.3971,-3.7964;1.3225,-1.592,-.613;-.7054,1.4433,-.5903;2.0138,-.3614,.6172;1.358,-.5116,1.3411;-1.6358,-1.4212,.117;-1.7765,-.4644,-.0605;2.8875,-.4109,1.0232;-2.5088,-1.8318,.1077;.7374,-2.1015,-1.2078;-.1491,-1.9685,-.8153;-1.6009,1.3169,-.1833;-2.2162,1.8352,-.7164;-1.128,1.7644,2.506;-1.3419,1.716,1.5487;-.4394,2.4372,2.5734;.9224,1.5101,-1.1612;.8796,.9707,-1.979;1.382,.9307,-.5195;-.0309,-.8163,2.3697;-.376,.087,2.5332;-.6294,-1.1675,1.681; 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 CONF7 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 40 495.4129760037 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) -0.0223158890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986215 0.000000 0.964930 1.550348 0.000000 3.036519 2.167388 3.405797 0.000000 3.508248 3.498060 4.312831 3.650458 0.000000 4.122713 3.543397 4.441782 1.872428 3.479791 0.000000 4.682451 4.040846 5.141244 2.233207 3.436451 0.988319 0.000000 4.280086 3.635499 5.128043 3.051750 3.093768 3.833161 3.359805 0.000000 4.073165 3.621272 4.980130 3.343675 2.251095 3.851799 3.433854 0.983230 0.000000 4.837544 4.277463 5.011049 2.553755 4.353216 0.964691 1.565481 4.722503 4.788541 0.000000 4.917859 4.306966 5.787866 3.905849 3.803452 4.782918 4.268056 0.964840 1.560266 5.654872 0.000000 2.752877 1.775534 3.195609 0.977587 3.876672 2.826335 3.067583 2.801761 3.211850 3.529684 3.513023 0.000000 3.102556 2.215964 3.758849 1.532394 3.464149 3.051776 3.007312 1.838122 2.340967 3.876513 2.537457 0.978643 0.000000 4.191149 4.100236 5.070267 4.146428 0.991818 4.064968 3.797652 2.754762 1.794174 4.958563 3.289915 4.266510 3.647053 0.000000 4.437730 4.520696 5.329050 4.927408 1.565985 4.949480 4.745109 3.411172 2.431494 5.841255 3.769921 4.946055 4.330249 0.965171 0.000000 6.418988 6.119728 7.168167 5.196006 3.141417 4.237635 3.566103 4.014121 3.460465 4.801581 4.537745 5.676029 5.091494 2.766913 3.401926 0.000000 5.626099 5.397241 6.418927 4.766001 2.248281 4.055152 3.506360 3.460907 2.744496 4.763221 4.003091 5.147334 4.537201 1.796082 2.430917 0.982093 0.000000 6.571075 6.345793 7.240996 5.430701 3.326840 4.204440 3.666685 4.727895 4.140643 4.645814 5.346696 6.023534 5.565785 3.194327 3.787209 0.965103 1.544345 0.000000 2.804043 2.927395 3.306678 3.175552 1.726293 2.802973 3.246359 4.095249 3.520597 3.510577 4.955046 3.616691 3.656341 2.713126 3.186646 4.209181 3.537419 4.081894 0.000000 1.835532 2.097917 2.362007 2.937630 2.159562 3.130679 3.667283 4.054779 3.576969 3.867048 4.867202 3.170708 3.324350 3.081758 3.453314 4.977429 4.234941 4.961323 0.980562 0.000000 3.107883 2.939906 3.538264 2.525207 2.150489 1.833293 2.354314 3.878591 3.483225 2.539077 4.812833 3.175493 3.291997 3.026517 3.715366 4.018508 3.509079 3.892711 0.979132 1.544018 0.000000 5.730008 5.048417 6.370974 3.365987 3.784436 2.731155 1.754945 2.831246 3.012693 3.239542 3.505372 3.878233 3.389018 3.678703 4.618464 2.807510 2.967324 3.285365 4.334568 4.788840 3.660020 0.000000 5.934577 5.382651 6.623991 3.949972 3.421088 3.095666 2.187662 3.114426 2.998730 3.630195 3.756823 4.474847 3.935551 3.223661 4.123423 1.838447 2.134404 2.351388 4.166483 4.766176 3.622283 0.980690 0.000000 5.218194 4.509468 5.932756 3.041757 3.461290 2.961116 2.120236 1.876972 2.200584 3.657027 2.539389 3.329504 2.665214 3.254435 4.157144 3.086307 2.973124 3.718416 4.201896 4.499316 3.645574 0.977691 1.537633 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:-3.2093,.9025,.218;-2.8357,.0001,.3546;-3.9837,.774,-.3431;-1.4511,-1.503,-.3673;.2009,1.7183,.1022;-.2583,-1.1766,-1.7733;.5776,-1.3986,-1.295;.3287,-.7307,1.9883;.5035,.2046,1.7407;-.2347,-1.661,-2.6072;.5207,-.804,2.931;-1.9108,-1.5089,.4954;-1.2,-1.2794,1.1277;.8518,1.7229,.8505;.7584,2.5795,1.2854;3.1841,.8451,-.3519;2.403,1.2666,.0685;3.1879,1.1762,-1.2585;-.8809,1.5008,-1.2254;-1.7451,1.3913,-.7752;-.6523,.5961,-1.5218;1.9063,-1.6486,-.1761;2.4415,-.8358,-.2975;1.4149,-1.4763,.6514; 1.1717027 0.7099075 0.6533251 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= 2.25D-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 -611.844890703239 -611.844890703 1 6.097367128849e+02 -2.437326523514e+03 7.203449942568e+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 7.8506 157.93 0.0374 0.000 38 41 -0.11497 40 41 0.67405 40 42 0.10235 -611.556387529 2 Singlet-A 7.8998 156.95 0.0387 0.000 39 41 0.67948 39 42 -0.10509 3 Singlet-A 7.9547 155.86 0.0247 0.000 37 41 -0.20535 38 41 0.64380 4 Singlet-A 8.0126 154.74 0.0225 0.000 34 41 0.12275 37 41 0.62763 37 42 0.15535 38 41 0.16292 5 Singlet-A 8.0541 153.94 0.0813 0.000 35 41 0.10549 36 41 0.64774 36 42 -0.15664 38 41 0.12064 6 Singlet-A 8.0868 153.32 0.0186 0.000 35 41 0.66001 36 41 -0.12304 7 Singlet-A 8.1752 151.66 0.1066 0.000 33 41 -0.13348 34 41 0.64864 37 41 -0.10349 8 Singlet-A 8.2456 150.36 0.2318 0.000 33 41 0.66081 34 41 0.11865 9 Singlet-A 8.8420 140.22 0.0300 0.000 37 41 -0.14438 37 42 0.32244 37 44 -0.11190 37 45 0.11159 38 42 0.24600 40 41 -0.11562 40 42 0.46205 10 Singlet-A 8.9524 138.49 0.0236 0.000 37 41 0.10812 37 42 -0.27297 38 42 -0.36803 40 42 0.47365 11 Singlet-A 8.9624 138.34 0.0095 0.000 36 41 -0.16316 36 42 -0.25082 36 44 -0.10445 36 45 0.10981 39 41 0.11425 39 42 0.54926 39 43 -0.10063 39 44 0.12845 39 45 -0.13674 12 Singlet-A 9.0393 137.16 0.0134 0.000 37 42 -0.43223 38 42 0.49278 40 43 0.14068 13 Singlet-A 9.1141 136.04 0.0176 0.000 34 43 -0.11885 35 44 -0.10082 37 42 0.12895 37 43 -0.13672 40 43 0.59349 14 Singlet-A 9.1209 135.93 0.0075 0.000 32 41 0.13277 34 43 0.13662 36 42 0.35086 36 44 0.10393 36 45 -0.10144 39 42 0.29621 39 43 0.41681 15 Singlet-A 9.1421 135.62 0.0188 0.000 34 42 0.10800 34 43 0.17308 35 43 0.14439 36 41 -0.10290 36 42 -0.35249 36 43 0.15970 37 43 0.10314 39 42 -0.18572 39 43 0.38247 40 43 0.11117 16 Singlet-A 9.1729 135.16 0.0106 0.000 32 41 0.10671 34 41 0.10738 34 43 -0.24191 35 42 -0.12721 35 43 -0.17705 36 42 -0.12363 36 43 0.11052 37 43 -0.25558 38 43 0.33773 38 44 0.13627 39 43 0.29127 17 Singlet-A 9.2019 134.74 0.0424 0.000 33 43 -0.10817 34 43 -0.14021 34 44 -0.10061 35 43 -0.27244 35 44 0.16023 38 43 -0.27127 38 44 -0.15607 39 43 0.15148 40 44 0.40861 18 Singlet-A 9.2314 134.31 0.0065 0.000 32 41 0.26026 33 44 0.12666 34 42 0.20058 34 43 0.26986 35 41 -0.10334 35 43 -0.14329 35 44 0.10170 37 42 0.10436 38 43 0.27793 39 43 -0.14376 39 44 -0.11482 40 43 0.22354 40 44 0.19592 19 Singlet-A 9.2719 133.72 0.0111 0.000 32 41 0.34783 34 43 -0.15555 35 42 0.38775 35 43 0.22109 39 44 -0.19215 40 43 -0.11606 40 44 0.15970 20 Singlet-A 9.2934 133.41 0.0136 0.000 32 41 -0.21187 33 42 -0.14625 35 42 0.26229 35 44 0.11840 37 43 -0.12116 38 43 0.34176 39 44 0.33682 40 44 0.19988 PT2856.200S Thu May 4 16:21:09 2023 -19.12988 -19.12984 -19.12722 -19.12312 -19.12105 -19.11524 -19.11487 -19.11462 -1.02893 -1.01870 -1.01544 -1.01435 -1.00892 -0.99992 -0.99532 -0.99199 -0.54682 -0.53914 -0.53522 -0.53054 -0.53010 -0.52267 -0.52021 -0.51970 -0.43870 -0.42837 -0.41288 -0.40455 -0.39900 -0.39014 -0.38859 -0.36875 -0.33109 -0.32761 -0.32627 -0.32312 -0.32049 -0.31857 -0.31653 -0.31437 0.00627 0.04244 0.04980 0.05475 0.07356 0.09536 0.09817 0.10481 0.10842 0.12890 0.13206 0.13928 0.14811 0.15392 0.15770 0.16185 0.16543 0.17851 0.18594 0.19035 0.20509 0.20706 0.21182 0.21885 0.22600 0.23329 0.23571 0.24681 0.25116 0.25428 0.26215 0.26951 0.27289 0.27660 0.28295 0.28487 0.28906 0.29649 0.30068 0.31152 0.35487 0.36887 0.38362 0.42489 0.45645 0.46016 0.46941 0.50200 0.50787 0.52443 0.53755 0.54030 0.54381 0.56518 0.56715 0.57693 0.60037 0.60888 0.61412 0.62877 0.63948 0.64836 0.66174 0.68580 0.90437 0.92879 0.95456 0.97595 0.98061 0.99018 0.99500 1.00950 1.02104 1.03163 1.03903 1.04324 1.05659 1.06675 1.07001 1.07336 1.08054 1.08954 1.09895 1.10232 1.11247 1.11628 1.12729 1.13486 1.23030 1.23477 1.24411 1.25876 1.27247 1.29096 1.29526 1.30623 1.32811 1.33131 1.36025 1.37721 1.38845 1.39230 1.40561 1.40982 1.42269 1.45757 1.47334 1.47898 1.50085 1.52476 1.53942 1.55733 1.58063 1.58577 1.60825 1.61706 1.63869 1.67041 1.68208 1.70399 1.71704 1.72946 1.75040 1.77326 1.77796 1.79255 1.84487 1.85855 2.02733 2.03272 2.03891 2.05388 2.06242 2.17991 2.22117 2.27411 2.29158 2.31769 2.32994 2.34233 2.36756 2.39093 2.43221 2.45482 2.53201 2.53472 2.57410 2.58797 2.59322 2.67242 2.68964 2.69844 2.71273 2.72588 2.73209 2.75688 2.79971 2.80406 2.84478 2.87344 3.06197 3.06855 3.08489 3.09600 3.09928 3.10282 3.12032 3.12556 3.13388 3.14433 3.15549 3.16102 3.17289 3.17459 3.18379 3.18974 3.29717 3.30701 3.31505 3.32529 3.33543 3.35550 3.36890 3.38969 3.68196 3.69329 3.70692 3.71537 3.73097 3.73473 3.75002 3.76528 3.89791 3.90475 3.90991 3.92292 3.92721 3.93401 3.95326 3.95905 5.00523 5.00712 5.01108 5.02102 5.02927 5.03849 5.05304 5.05985 5.35745 5.37241 5.40203 5.43937 5.44834 5.46861 5.49274 5.49781 5.64649 5.66206 5.67127 5.67632 5.68206 5.69130 5.73007 5.74597 49.87223 49.87996 49.90571 49.91852 49.92655 49.93767 49.94569 49.97827 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 -0.757047 0.411214 0.322529 0.351483 0.407994 -0.761215 0.397932 -0.731528 0.381052 0.353853 0.354310 -0.717772 0.374345 -0.743295 0.341419 -0.717929 0.400081 0.312676 -0.746451 0.389558 0.372018 -0.731916 0.388185 0.348503 0.00000 0.0461 2.2082 -0.2577 2.2236 -66.8944 -59.5348 -38.2709 5.8484 4.5576 7.4063 -11.9944 -4.6348 16.6291 5.8484 4.5576 7.4063 -67.9900 33.0842 15.9904 12.9590 16.2174 -39.6433 21.1920 -19.1790 5.4629 -8.1419 -1300.5530 -610.1096 -292.6391 -10.3451 48.8653 42.6228 68.5699 13.8185 37.6082 -384.5332 -262.8530 -143.3949 -32.2078 13.3038 21.0059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8448907 RMSD=1.733e-09 PG=C01 [X(H16O8)] 0 0.7001141805 -0.30123819 -3.2901135979 0 0.7265922444 -1.0218597289 -2.6173405961 0 1.5159265356 -0.3971206246 -3.7964212394 0 1.3224670476 -1.5920366126 -0.6129948103 0 -0.7053499422 1.4433026742 -0.5902887174 0 2.0138489844 -0.3613661701 0.6172192835 0 1.3579697774 -0.5115794162 1.3411205117 0 -1.6357575766 -1.4212163568 0.1170097763 0 -1.7764641817 -0.4644281724 -0.0604699763 0 2.8875299663 -0.4109437499 1.0232392964 0 -2.5088112668 -1.8318357461 0.1077393705 0 0.7374047902 -2.1015109599 -1.2078171329 0 -0.149131814 -1.9684914757 -0.8152601981 0 -1.6009247119 1.3169107049 -0.1832585812 0 -2.2162375025 1.8352391897 -0.7164377516 0 -1.1280050788 1.7644195336 2.5059584038 0 -1.3419453316 1.7159614133 1.5486767103 0 -0.4393844044 2.4372279566 2.5734491721 0 0.9224219809 1.510144331 -1.1612335025 0 0.879566724 0.9707069001 -1.9789578755 0 1.38196153 0.9307374695 -0.5195081039 0 -0.030933537 -0.816272938 2.3696831828 0 -0.3759767336 0.0870403089 2.5331562352 0 -0.6294152269 -1.167485694 1.6809539124 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:.7001,-.3012,-3.2901;.7266,-1.0219,-2.6173;1.5159,-.3971,-3.7964;1.3225,-1.592,-.613;-.7054,1.4433,-.5903;2.0138,-.3614,.6172;1.358,-.5116,1.3411;-1.6358,-1.4212,.117;-1.7765,-.4644,-.0605;2.8875,-.4109,1.0232;-2.5088,-1.8318,.1077;.7374,-2.1015,-1.2078;-.1491,-1.9685,-.8153;-1.6009,1.3169,-.1833;-2.2162,1.8352,-.7164;-1.128,1.7644,2.506;-1.3419,1.716,1.5487;-.4394,2.4372,2.5734;.9224,1.5101,-1.1612;.8796,.9707,-1.979;1.382,.9307,-.5195;-.0309,-.8163,2.3697;-.376,.087,2.5332;-.6294,-1.1675,1.681; 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 CONF7 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 40 495.4129760037 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) -0.0223158890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986215 0.000000 0.964930 1.550348 0.000000 3.036519 2.167388 3.405797 0.000000 3.508248 3.498060 4.312831 3.650458 0.000000 4.122713 3.543397 4.441782 1.872428 3.479791 0.000000 4.682451 4.040846 5.141244 2.233207 3.436451 0.988319 0.000000 4.280086 3.635499 5.128043 3.051750 3.093768 3.833161 3.359805 0.000000 4.073165 3.621272 4.980130 3.343675 2.251095 3.851799 3.433854 0.983230 0.000000 4.837544 4.277463 5.011049 2.553755 4.353216 0.964691 1.565481 4.722503 4.788541 0.000000 4.917859 4.306966 5.787866 3.905849 3.803452 4.782918 4.268056 0.964840 1.560266 5.654872 0.000000 2.752877 1.775534 3.195609 0.977587 3.876672 2.826335 3.067583 2.801761 3.211850 3.529684 3.513023 0.000000 3.102556 2.215964 3.758849 1.532394 3.464149 3.051776 3.007312 1.838122 2.340967 3.876513 2.537457 0.978643 0.000000 4.191149 4.100236 5.070267 4.146428 0.991818 4.064968 3.797652 2.754762 1.794174 4.958563 3.289915 4.266510 3.647053 0.000000 4.437730 4.520696 5.329050 4.927408 1.565985 4.949480 4.745109 3.411172 2.431494 5.841255 3.769921 4.946055 4.330249 0.965171 0.000000 6.418988 6.119728 7.168167 5.196006 3.141417 4.237635 3.566103 4.014121 3.460465 4.801581 4.537745 5.676029 5.091494 2.766913 3.401926 0.000000 5.626099 5.397241 6.418927 4.766001 2.248281 4.055152 3.506360 3.460907 2.744496 4.763221 4.003091 5.147334 4.537201 1.796082 2.430917 0.982093 0.000000 6.571075 6.345793 7.240996 5.430701 3.326840 4.204440 3.666685 4.727895 4.140643 4.645814 5.346696 6.023534 5.565785 3.194327 3.787209 0.965103 1.544345 0.000000 2.804043 2.927395 3.306678 3.175552 1.726293 2.802973 3.246359 4.095249 3.520597 3.510577 4.955046 3.616691 3.656341 2.713126 3.186646 4.209181 3.537419 4.081894 0.000000 1.835532 2.097917 2.362007 2.937630 2.159562 3.130679 3.667283 4.054779 3.576969 3.867048 4.867202 3.170708 3.324350 3.081758 3.453314 4.977429 4.234941 4.961323 0.980562 0.000000 3.107883 2.939906 3.538264 2.525207 2.150489 1.833293 2.354314 3.878591 3.483225 2.539077 4.812833 3.175493 3.291997 3.026517 3.715366 4.018508 3.509079 3.892711 0.979132 1.544018 0.000000 5.730008 5.048417 6.370974 3.365987 3.784436 2.731155 1.754945 2.831246 3.012693 3.239542 3.505372 3.878233 3.389018 3.678703 4.618464 2.807510 2.967324 3.285365 4.334568 4.788840 3.660020 0.000000 5.934577 5.382651 6.623991 3.949972 3.421088 3.095666 2.187662 3.114426 2.998730 3.630195 3.756823 4.474847 3.935551 3.223661 4.123423 1.838447 2.134404 2.351388 4.166483 4.766176 3.622283 0.980690 0.000000 5.218194 4.509468 5.932756 3.041757 3.461290 2.961116 2.120236 1.876972 2.200584 3.657027 2.539389 3.329504 2.665214 3.254435 4.157144 3.086307 2.973124 3.718416 4.201896 4.499316 3.645574 0.977691 1.537633 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:-3.2093,.9025,.218;-2.8357,.0001,.3546;-3.9837,.774,-.3431;-1.4511,-1.503,-.3673;.2009,1.7183,.1022;-.2583,-1.1766,-1.7733;.5776,-1.3986,-1.295;.3287,-.7307,1.9883;.5035,.2046,1.7407;-.2347,-1.661,-2.6072;.5207,-.804,2.931;-1.9108,-1.5089,.4954;-1.2,-1.2794,1.1277;.8518,1.7229,.8505;.7584,2.5795,1.2854;3.1841,.8451,-.3519;2.403,1.2666,.0685;3.1879,1.1762,-1.2585;-.8809,1.5008,-1.2254;-1.7451,1.3913,-.7752;-.6523,.5961,-1.5218;1.9063,-1.6486,-.1761;2.4415,-.8358,-.2975;1.4149,-1.4763,.6514; 1.1717027 0.7099075 0.6533251 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= 1.34D-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 -611.851203467346 -611.866343417800 -0.015139950454 -611.866410856003 -0.000067438203 -611.866423123573 -0.000012267570 -611.866429852290 -0.000006728717 -611.866429906390 -0.000000054100 -611.866429914752 -0.000000008362 -611.866429915071 -0.000000000319 -611.866429915 8 6.096817655444e+02 -2.437490753365e+03 7.205426322372e+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. PT917S Thu May 4 16:23:04 2023 -19.12967 -19.12951 -19.12691 -19.12296 -19.12078 -19.11511 -19.11470 -19.11458 -1.02801 -1.01777 -1.01454 -1.01323 -1.00782 -0.99886 -0.99424 -0.99091 -0.54582 -0.53806 -0.53416 -0.52934 -0.52896 -0.52167 -0.51915 -0.51863 -0.43879 -0.42835 -0.41306 -0.40476 -0.39916 -0.39032 -0.38873 -0.36899 -0.33130 -0.32788 -0.32650 -0.32338 -0.32065 -0.31883 -0.31679 -0.31461 0.00509 0.04112 0.04742 0.05308 0.07195 0.09401 0.09665 0.10378 0.10752 0.12821 0.13073 0.13803 0.14700 0.15262 0.15586 0.15998 0.16278 0.17707 0.18368 0.18779 0.20150 0.20518 0.20649 0.21542 0.22125 0.23024 0.23088 0.24368 0.24851 0.24938 0.25772 0.26608 0.27083 0.27391 0.28050 0.28219 0.28544 0.29265 0.29361 0.30249 0.34355 0.34741 0.36729 0.40658 0.42887 0.45032 0.45447 0.47634 0.48417 0.49484 0.50156 0.51011 0.51453 0.52754 0.53037 0.53991 0.54642 0.55580 0.56077 0.57179 0.58669 0.59248 0.60489 0.60727 0.61632 0.63773 0.64513 0.66419 0.67808 0.67943 0.69801 0.70228 0.71310 0.72354 0.74058 0.74433 0.77605 0.77850 0.78750 0.80227 0.80838 0.82811 0.84858 0.85083 0.86137 0.87002 0.87710 0.88494 0.88876 0.90031 0.90170 0.91204 0.91938 0.92586 0.93818 0.94200 0.95229 0.96242 0.97116 0.97782 0.99414 1.00041 1.00767 1.01213 1.02624 1.03600 1.03851 1.04534 1.04779 1.05499 1.06703 1.07113 1.07456 1.09052 1.09687 1.11089 1.11259 1.11668 1.13273 1.14063 1.14922 1.16791 1.17843 1.20321 1.21245 1.23027 1.24451 1.25604 1.25921 1.27215 1.28206 1.28600 1.31702 1.32132 1.33446 1.33757 1.34899 1.35885 1.37515 1.38864 1.40855 1.41765 1.42982 1.43958 1.46401 1.47578 1.48405 1.51107 1.51964 1.52741 1.54640 1.55211 1.56345 1.56763 1.58386 1.60197 1.61329 1.62180 1.63799 1.65640 1.69007 1.70258 1.75727 1.78047 1.81526 1.84063 1.85905 1.87474 1.91155 1.94774 2.00027 2.03591 2.08387 2.11426 2.12658 2.16951 2.19626 2.20467 2.22778 2.25338 2.30350 2.30871 2.31416 2.34426 2.69396 2.70349 2.71343 2.72789 2.73905 2.76070 2.76697 2.78486 2.80638 2.82017 2.84341 2.87281 2.88890 2.96678 2.97143 3.02772 3.08352 3.11475 3.13355 3.15582 3.17344 3.18775 3.20298 3.21208 3.22894 3.24997 3.25976 3.28549 3.30282 3.31309 3.32658 3.34091 3.35507 3.35974 3.37510 3.39322 3.40161 3.41921 3.42474 3.43248 3.45075 3.46076 3.46932 3.48340 3.49860 3.49911 3.50291 3.52258 3.53166 3.54145 3.55280 3.56480 3.56971 3.60642 3.60980 3.62969 3.81314 3.82470 3.82741 3.84392 3.90276 3.93315 3.95471 3.99794 4.01887 4.02945 4.04307 4.06783 4.07270 4.10351 4.12451 4.14116 4.15620 4.17344 4.18140 4.19435 4.21838 4.23311 4.25263 4.27567 4.31263 4.32341 4.34212 4.35969 4.36345 4.38125 4.40808 4.44011 4.63354 4.64470 4.65094 4.65572 4.65778 4.72700 4.75047 4.77714 4.83859 4.84856 4.85785 4.86783 4.88389 4.89271 4.89392 4.91514 5.01392 5.02532 5.02784 5.04252 5.04623 5.14856 5.15491 5.17236 5.18629 5.19114 5.19937 5.20587 5.21208 5.25500 5.26470 5.26923 5.27419 5.28781 5.29499 5.30283 5.31635 5.31990 5.33167 5.34935 5.35959 5.36960 5.37781 5.39194 5.39891 5.41380 5.42014 5.42517 5.43143 5.45127 5.45605 5.46462 5.48048 5.52523 5.53528 5.55153 5.56907 5.58151 5.58763 5.59593 5.60043 5.60849 5.61123 5.61620 5.62639 5.64172 5.68779 5.71038 5.71497 5.72414 5.74813 5.76881 5.78027 5.80968 5.83099 5.84830 5.88237 5.90471 5.92507 5.95171 6.93187 6.94464 6.95315 6.96182 6.98337 6.98925 6.99431 7.00843 7.02699 7.03650 7.06015 7.06707 7.08762 7.10782 7.11282 7.17680 14.35255 14.35956 14.36868 14.37184 14.37941 14.38149 14.38578 14.38893 14.39547 14.40052 14.40823 14.41569 14.42124 14.43550 14.43880 14.46001 14.46411 14.47474 14.47672 14.48293 14.48779 14.49329 14.51661 14.52335 14.66820 14.67216 14.67963 14.68102 14.68405 14.69086 14.69767 14.70452 15.05180 15.06643 15.06763 15.07011 15.07280 15.08254 15.08590 15.09280 50.00619 50.01016 50.02823 50.04665 50.05019 50.06183 50.08378 50.09130 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 -0.799562 0.486803 0.292133 0.375682 0.481390 -0.746299 0.452092 -0.711509 0.416264 0.316552 0.313254 -0.786533 0.393980 -0.763453 0.304670 -0.768831 0.466448 0.286556 -0.817422 0.419800 0.391414 -0.806132 0.425486 0.377214 -0.00000 0.1056 2.1295 -0.1990 2.1414 -65.8632 -58.6667 -38.1466 5.4900 4.3756 7.2534 -11.6377 -4.4412 16.0789 5.4900 4.3756 7.2534 -64.5092 32.1292 15.5974 12.0372 15.6767 -38.3968 20.6634 -18.8689 5.4440 -7.7473 -1283.8942 -604.3052 -292.4667 -11.8671 46.9055 39.3466 67.2017 13.6384 36.2893 -378.7486 -262.1506 -141.6026 -30.4690 12.6561 20.8569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8664299 RMSD=7.229e-09 Dipole=-0.2095208,0.7618544,-0.2923677 Quadrupole=13.6728799,-3.682766,-9.9901139,1.0146706,4.2614393,1.1464748 PG=C01 [X(H16O8)] 0 0.7001141805 -0.30123819 -3.2901135979 0 0.7265922444 -1.0218597289 -2.6173405961 0 1.5159265356 -0.3971206246 -3.7964212394 0 1.3224670476 -1.5920366126 -0.6129948103 0 -0.7053499422 1.4433026742 -0.5902887174 0 2.0138489844 -0.3613661701 0.6172192835 0 1.3579697774 -0.5115794162 1.3411205117 0 -1.6357575766 -1.4212163568 0.1170097763 0 -1.7764641817 -0.4644281724 -0.0604699763 0 2.8875299663 -0.4109437499 1.0232392964 0 -2.5088112668 -1.8318357461 0.1077393705 0 0.7374047902 -2.1015109599 -1.2078171329 0 -0.149131814 -1.9684914757 -0.8152601981 0 -1.6009247119 1.3169107049 -0.1832585812 0 -2.2162375025 1.8352391897 -0.7164377516 0 -1.1280050788 1.7644195336 2.5059584038 0 -1.3419453316 1.7159614133 1.5486767103 0 -0.4393844044 2.4372279566 2.5734491721 0 0.9224219809 1.510144331 -1.1612335025 0 0.879566724 0.9707069001 -1.9789578755 0 1.38196153 0.9307374695 -0.5195081039 0 -0.030933537 -0.816272938 2.3696831828 0 -0.3759767336 0.0870403089 2.5331562352 0 -0.6294152269 -1.167485694 1.6809539124