Gaussian 09 GINC-KIMIK2023 CBGUSER 000241088 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.99989999999985 0 1 AuxInfo=1/0/N:15,13,14,10,12,7,8,9,11,1,2,5,6,3,4/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:27ClClOOO1O1CC3C3CC3CCCC3HHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s3;s4s6s8;s4;s1s10;s2s12;s8;s7;s7;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7789.inp" -scrdir="/scratch/" chk=000241088.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241088 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 2 3 3 4 4 5 6 7 7 7 7 8 8 10 10 10 12 12 12 13 13 14 14 15 15 13 14 9 10 11 12 9 11 8 9 16 17 11 15 13 18 19 14 20 21 22 23 24 25 26 27 1.7873 1.7892 1.3844 1.456 1.3791 1.4555 1.2043 1.2064 1.4986 1.5069 1.1142 1.122 1.4951 1.3337 1.5179 1.1056 1.1099 1.5189 1.1086 1.1058 1.1064 1.1097 1.1054 1.1113 1.0843 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 11 8 8 8 9 9 16 7 7 11 3 3 5 3 3 3 13 13 18 4 4 6 4 4 4 14 14 20 1 1 1 10 10 22 2 2 2 12 12 24 8 8 26 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 12 9 16 17 16 17 17 11 15 15 5 7 7 13 18 19 18 19 19 6 8 8 14 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 26 27 27 118.1853 118.4074 111.5367 110.9564 110.8985 108.9606 109.3581 104.9023 115.4359 124.4861 120.0756 121.8513 107.1631 130.9127 105.3305 104.7858 110.2412 112.4301 113.4264 110.1547 122.2963 108.4065 129.2896 104.9877 110.3881 104.2363 113.5182 112.6361 110.5129 109.173 108.0904 107.4221 111.8679 111.1997 108.9397 108.4834 108.371 107.274 112.2016 111.3086 109.0372 123.1246 123.341 113.5313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 10 9 9 9 12 12 11 11 11 9 9 16 16 17 17 8 8 16 16 17 17 7 7 15 15 7 7 11 11 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 10 10 10 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 7 13 18 19 6 8 14 20 21 11 15 11 15 11 15 3 5 3 5 3 5 4 6 4 6 26 27 26 27 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 6.1474 -176.6406 127.5653 -113.6486 4.8503 10.7436 -170.1706 117.9445 -4.7529 -123.4367 -101.9079 78.6518 136.4108 -43.0295 20.2419 -159.1984 150.0896 -33.0445 -87.0806 89.7854 27.0567 -156.0774 45.609 -135.3895 -134.9241 44.0773 -1.155 179.5229 179.4291 0.107 -72.5074 167.9023 45.8432 173.9493 54.3591 -67.7001 48.1395 -71.4508 166.4901 -62.8641 177.4433 54.9401 57.7881 -61.9045 175.5924 -175.6612 64.6462 -57.857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36934 LenC2= 6775 LenP2D= 21585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.77D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00273 0.00369 0.00516 0.00560 0.00952 0.01198 0.01474 0.02125 0.02927 0.03028 0.03125 0.04718 0.05068 0.05251 0.05411 0.05615 0.05690 0.05744 0.05811 0.05988 0.06281 0.06440 0.09662 0.10136 0.11289 0.11403 0.13348 0.13661 0.13819 0.15205 0.15989 0.16008 0.16014 0.16136 0.16310 0.21809 0.21963 0.22279 0.22529 0.23381 0.24131 0.24448 0.24982 0.25100 0.25330 0.26326 0.26879 0.27758 0.28134 0.30645 0.31401 0.31833 0.32077 0.32303 0.32580 0.32629 0.32695 0.32782 0.33003 0.33051 0.33068 0.33245 0.33527 0.34541 0.35371 0.35610 0.37797 0.39325 0.47574 0.49986 0.55252 0.59444 0.92980 1.02163 RFO step: Lambda=-1.56957924D-08. 1 2 0.00132364 0.00000088 0.00000056 0.00000004 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 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 3.57182 3.56538 2.66038 2.80010 2.64964 2.79597 2.35555 2.36666 2.86672 2.88377 2.09145 2.08434 2.83345 2.56704 2.86936 2.09286 2.08603 2.86684 2.08541 2.09301 2.08030 2.07757 2.08026 2.07729 2.06968 2.06979 2.04510 2.05158 1.97026 1.91456 1.94429 1.87328 1.88318 1.87445 2.06528 2.15820 2.05961 2.15531 1.90994 2.21716 1.90520 1.86331 1.91395 1.90156 1.96776 1.90910 2.15472 1.91866 2.20979 1.88588 1.91219 1.87393 1.97351 1.91044 1.90527 1.94984 1.83685 1.84355 1.93725 1.95497 1.93594 1.93851 1.84760 1.85201 1.93395 1.95179 1.93568 2.12337 2.09934 2.06046 0.00609 3.10816 2.31464 -1.91558 0.15093 -0.00233 -3.13797 2.57727 0.42021 -1.64686 -1.15237 2.00362 3.04269 -0.08451 0.96965 -2.15755 2.70409 -0.47879 -1.46733 1.63297 0.54790 -2.63499 -0.03398 3.11379 3.09403 -0.04137 -0.01870 3.12931 3.13725 0.00207 -1.31805 2.92084 0.74633 2.93644 0.89213 -1.28237 0.81357 -1.23073 2.87795 -1.23032 3.00443 0.83510 0.88921 -1.15923 2.95462 3.01737 0.96893 -1.20040 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00002 -0.00005 0.00003 -0.00004 -0.00001 -0.00006 -0.00002 -0.00012 0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00006 0.00015 0.00010 -0.00015 0.00003 -0.00005 -0.00008 -0.00004 0.00004 0.00000 0.00001 -0.00009 0.00009 -0.00008 0.00006 0.00000 0.00005 0.00004 -0.00006 -0.00003 -0.00002 0.00005 -0.00006 -0.00001 0.00002 0.00005 -0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00006 0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00005 0.00033 0.00046 0.00019 0.00023 0.00020 0.00055 0.00052 -0.00097 -0.00100 -0.00102 0.00030 0.00058 0.00010 0.00037 0.00023 0.00050 0.00059 0.00072 0.00083 0.00096 0.00072 0.00085 -0.00002 -0.00005 -0.00028 -0.00031 -0.00010 -0.00024 0.00017 0.00003 0.00006 0.00002 -0.00001 0.00001 -0.00003 -0.00006 0.00002 -0.00002 -0.00005 0.00051 0.00049 0.00045 0.00049 0.00048 0.00044 0.00054 0.00052 0.00048 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00002 -0.00004 0.00004 0.00002 -0.00004 0.00004 -0.00001 -0.00003 -0.00006 -0.00001 0.00007 0.00004 -0.00008 0.00000 -0.00004 0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00008 0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00021 0.00015 -0.00058 -0.00065 -0.00065 -0.00007 -0.00011 -0.00069 -0.00076 -0.00076 0.00040 0.00025 0.00034 0.00019 0.00043 0.00028 0.00048 0.00041 0.00051 0.00044 0.00049 0.00042 -0.00021 -0.00025 -0.00007 -0.00011 0.00001 0.00009 -0.00014 -0.00006 0.00004 0.00004 0.00004 0.00014 0.00014 0.00014 0.00009 0.00009 0.00010 -0.00014 -0.00011 -0.00012 -0.00007 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00004 -0.00009 0.00005 -0.00003 0.00002 -0.00005 -0.00001 -0.00005 -0.00005 -0.00014 0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00010 0.00019 0.00008 -0.00019 0.00007 -0.00003 -0.00013 0.00000 0.00004 -0.00004 -0.00005 -0.00011 0.00016 -0.00004 -0.00002 -0.00001 0.00001 0.00007 -0.00002 0.00000 -0.00003 0.00002 -0.00005 0.00003 -0.00006 0.00008 -0.00005 0.00004 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00000 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00055 0.00061 -0.00039 -0.00042 -0.00045 0.00048 0.00041 -0.00166 -0.00176 -0.00178 0.00070 0.00082 0.00044 0.00056 0.00066 0.00078 0.00107 0.00113 0.00133 0.00139 0.00121 0.00127 -0.00023 -0.00030 -0.00035 -0.00042 -0.00010 -0.00015 0.00002 -0.00003 0.00010 0.00006 0.00003 0.00015 0.00011 0.00008 0.00012 0.00008 0.00005 0.00036 0.00038 0.00034 0.00042 0.00044 0.00039 0.00049 0.00051 0.00046 3.57178 3.56528 2.66043 2.80007 2.64966 2.79592 2.35554 2.36661 2.86667 2.88363 2.09146 2.08437 2.83347 2.56702 2.86938 2.09286 2.08604 2.86689 2.08542 2.09301 2.08030 2.07758 2.08026 2.07731 2.06967 2.06979 2.04513 2.05169 1.97044 1.91464 1.94410 1.87335 1.88315 1.87433 2.06528 2.15824 2.05957 2.15526 1.90984 2.21732 1.90516 1.86328 1.91395 1.90157 1.96783 1.90908 2.15472 1.91863 2.20981 1.88583 1.91222 1.87387 1.97359 1.91039 1.90531 1.94984 1.83685 1.84351 1.93731 1.95495 1.93594 1.93845 1.84762 1.85203 1.93394 1.95178 1.93572 2.12339 2.09933 2.06045 0.00663 3.10877 2.31425 -1.91600 0.15048 -0.00185 -3.13756 2.57561 0.41845 -1.64864 -1.15167 2.00445 3.04313 -0.08395 0.97031 -2.15677 2.70516 -0.47766 -1.46599 1.63437 0.54911 -2.63372 -0.03422 3.11349 3.09369 -0.04179 -0.01879 3.12915 3.13727 0.00203 -1.31795 2.92090 0.74636 2.93658 0.89224 -1.28230 0.81369 -1.23065 2.87800 -1.22995 3.00481 0.83543 0.88963 -1.15879 2.95501 3.01786 0.96944 -1.19994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.005027 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.424475e-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 2 3 3 4 4 5 6 7 7 7 7 8 8 10 10 10 12 12 12 13 13 14 14 15 15 13 14 9 10 11 12 9 11 8 9 16 17 11 15 13 18 19 14 20 21 22 23 24 25 26 27 1.8901 1.8867 1.4078 1.4818 1.4021 1.4796 1.2465 1.2524 1.517 1.526 1.1067 1.103 1.4994 1.3584 1.5184 1.1075 1.1039 1.5171 1.1036 1.1076 1.1008 1.0994 1.1008 1.0993 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 11 8 8 8 9 9 16 7 7 11 3 3 5 3 3 3 13 13 18 4 4 6 4 4 4 14 14 20 1 1 1 10 10 22 2 2 2 12 12 24 8 8 26 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 10 12 9 16 17 16 17 17 11 15 15 5 7 7 13 18 19 18 19 19 6 8 8 14 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 26 27 27 117.1759 117.5469 112.8875 109.6962 111.3994 107.3308 107.8982 107.3983 118.332 123.656 118.0071 123.4902 109.4317 127.034 109.16 106.7596 109.6613 108.9515 112.7445 109.3832 123.4564 109.9311 126.6115 108.0529 109.5604 107.3683 113.0735 109.4599 109.164 111.7178 105.2438 105.6274 110.9962 112.0115 110.9213 111.0685 105.8598 106.1125 110.807 111.8295 110.9061 121.66 120.2835 118.0556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 9 12 12 11 11 11 9 9 16 16 17 17 8 8 16 16 17 17 7 7 15 15 7 7 11 11 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 10 10 10 11 11 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 7 13 18 19 6 8 14 20 21 11 15 11 15 11 15 3 5 3 5 3 5 4 6 4 6 26 27 26 27 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 0.3488 178.0844 132.619 -109.7548 8.6478 -0.1336 -179.7926 147.6669 24.0761 -94.3583 -66.0259 114.799 174.3333 -4.8418 55.5568 -123.6184 154.9329 -27.4329 -84.0717 93.5625 31.3923 -150.9735 -1.9472 178.4073 177.2751 -2.3704 -1.0713 179.296 179.7511 0.1183 -75.5184 167.3517 42.7616 168.2454 51.1155 -73.4746 46.6144 -70.5155 164.8944 -70.4919 172.1412 47.8474 50.9479 -66.419 169.2872 172.8826 55.5157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.99989999999985 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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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22406 0.97370 1.01204 1.08360 0.91830 1.79610 1.79698 1.79549 0.22761 0.22782 0.22794 0.84132 0.84945 0.83097 0.80521 0.84700 0.80128 0.74381 1.22406 0.97375 1.01191 1.08265 0.91931 1.80251 1.80189 1.78420 0.22748 0.22748 0.22869 0.91886 0.91101 0.68926 0.96049 0.94506 0.56060 1.13236 0.85931 0.94953 0.88194 0.99304 1.25438 1.19306 0.14036 0.45507 0.39553 1.13234 0.85934 0.94656 0.88373 1.19006 1.03256 1.22350 0.35008 0.21472 0.41950 1.13245 0.85921 0.97573 0.82639 1.29822 1.04148 1.07318 0.43582 0.30719 0.24814 1.13245 0.85922 0.97517 0.83096 1.10819 1.22880 1.07425 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0.3220 2.9025 -9.8653 3.4256 4.7101 -8.1357 0.3220 2.9025 -9.8653 62.4118 -24.2424 19.7003 -14.8287 -61.0166 -12.7420 -15.9976 -21.2612 2.3216 12.5364 -2432.0258 -1913.7977 -776.3724 115.5391 307.1948 100.7088 -198.4315 296.1661 -132.0534 -716.6471 -576.6448 -493.8593 -15.8848 102.3150 19.7693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.99989999999985 AuxInfo=1/0/N:15,13,14,10,12,7,8,9,11,1,2,5,6,3,4/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:27ClClOOO1O1CC3C3CC3CCCC3HHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s3;s4s6s8;s4;s1s10;s2s12;s8;s7;s7;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296320 0.000000 3.335505 5.630433 0.000000 4.164424 3.235308 3.595308 0.000000 4.241372 6.349461 2.339302 3.338181 0.000000 6.317656 4.568899 5.459798 2.338931 4.369635 0.000000 5.042190 5.071269 2.395860 2.697736 2.484725 3.778332 0.000000 5.791733 5.007408 3.708930 2.376444 2.948418 2.460988 1.517001 0.000000 4.009924 5.601214 1.407815 2.925234 1.246502 4.351403 1.526025 2.535891 0.000000 2.828796 6.578607 1.481751 4.574023 2.786352 6.471745 3.784207 4.962484 2.466375 0.000000 5.408576 4.131619 4.244795 1.402127 3.419094 1.252383 2.590063 1.499397 3.189779 5.337398 0.000000 4.183614 2.814087 4.696152 1.479564 4.447753 2.789635 4.167988 3.762072 4.209661 5.414761 2.464532 0.000000 1.890125 6.255690 2.444992 4.913534 4.016852 7.074764 4.731318 5.872520 3.597069 1.518400 5.970944 5.426034 0.000000 3.821565 1.886717 4.862951 2.425240 5.286453 4.148506 4.766702 4.731908 4.801326 5.512295 3.661493 1.517069 5.141691 0.000000 7.099857 6.091190 4.814097 3.629557 3.782202 2.891065 2.535887 1.358419 3.575937 6.040096 2.450793 4.900979 7.088840 5.966608 0.000000 5.878161 5.981279 2.826717 3.790274 3.005101 4.604852 1.106745 2.158214 2.135381 4.171549 3.511816 5.264832 5.265276 5.828013 2.645932 0.000000 4.795899 4.275549 2.435120 2.591013 3.280311 4.072815 1.102983 2.176895 2.140069 3.898047 2.861050 3.949982 4.533358 4.220497 3.280252 1.780864 0.000000 3.798090 7.493797 2.090104 5.534347 3.409033 7.342764 4.303929 5.597446 3.092641 1.107494 6.183361 6.469420 2.150432 6.550600 6.544958 4.423486 4.463230 0.000000 2.942417 6.924907 2.124809 4.553666 2.302443 6.230555 4.012792 4.939898 2.511106 1.103879 5.209334 5.316622 2.195483 5.648391 5.954133 4.472677 4.349695 1.804599 0.000000 5.275808 2.963701 5.636113 2.121379 5.183620 2.383528 4.732623 4.006759 4.998550 6.441484 2.550231 1.103554 6.520116 2.198086 4.935750 5.782308 4.558834 7.476497 6.306831 0.000000 3.829450 3.796672 4.798913 2.096232 4.259516 3.224181 4.605151 4.236548 4.297774 5.245294 2.984546 1.107572 5.246858 2.155867 5.351313 5.702631 4.561696 6.334332 4.954249 1.801950 0.000000 2.424582 7.237751 3.402727 5.931335 4.766148 8.049994 5.746488 6.883566 4.518032 2.171460 6.979916 6.351648 1.100847 6.044995 8.065784 6.217325 5.607590 2.442582 2.620790 7.451907 6.055140 0.000000 2.429159 5.913861 2.596906 5.055087 4.610563 7.310330 4.759712 6.005329 3.914333 2.183011 6.156888 5.598975 1.099403 5.091077 7.238124 5.235705 4.334685 2.602576 3.104102 6.671207 5.620034 1.812427 0.000000 4.183747 2.430373 5.794633 3.392136 6.143892 4.847508 5.837295 5.738250 5.771593 6.273398 4.555210 2.167895 5.738670 1.100825 6.938446 6.909610 5.317385 7.334693 6.343003 2.594649 2.473409 6.527403 5.731748 0.000000 2.892664 2.432946 4.103879 2.603553 4.894653 4.725668 4.484544 4.791418 4.316606 4.637751 3.986400 2.179465 4.121772 1.099255 6.114476 5.504388 3.878562 5.652602 4.890770 3.109605 2.574199 5.021150 4.018939 1.812121 0.000000 7.657343 6.906381 4.995140 4.521256 4.091308 3.986155 2.793699 2.146303 3.840266 6.218790 3.470643 5.875445 7.387251 6.851300 1.095225 2.443492 3.595469 6.547019 6.195300 5.984253 6.313024 8.328390 7.501597 7.864262 6.888008 0.000000 7.752254 6.356116 5.761538 4.006387 4.522976 2.569077 3.528192 2.132029 4.478421 6.935804 2.642015 5.056993 7.936401 6.253623 1.095287 3.737069 4.190986 7.507194 6.755616 4.863585 5.489765 8.910269 8.127081 7.136209 6.573518 1.878183 0.000000 0.4507225 0.3589036 0.2336719 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36934 LenC2= 6691 LenP2D= 21164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.51D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1569.88208795999 -1569.78944599338 0.092641966613 -1570.04311722804 -0.253671234660 -1570.09076642760 -0.047649199565 -1570.16414175755 -0.073375329954 -1570.16756928795 -0.003427530401 -1570.16775682843 -0.000187540476 -1570.16785789077 -0.000101062341 -1570.16787133391 -0.000013443139 -1570.16800985923 -0.000138525324 -1570.16800946373 0.000000395503 -1570.16801035971 -0.000000895982 -1570.16801060990 -0.000000250185 -1570.16801065789 -0.000000047989 -1570.16801066119 -0.000000003304 -1570.16801066131 -0.000000000117 -1570.16801066134 -0.000000000030 -1570.16801066138 -0.000000000043 -1570.16801066 18 1.565568001280e+03 -6.295257023517e+03 1.866493196350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55364283e+00 -4.27630881e-02 -2.90375495e-02 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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017977104 0.023634246 -0.023607009 -0.002005009 -0.003587008 0.038309375 0.004731167 0.009133936 0.013134485 0.015103880 -0.007860382 -0.007052735 -0.019436108 -0.037717550 -0.051894081 -0.063246158 0.026339358 0.014593474 0.001058673 0.007458483 0.015382896 -0.000276247 0.014096943 0.008110486 0.013686481 0.027204735 0.044776221 0.006874897 -0.006421189 0.002253188 0.039029156 -0.031355613 -0.010817221 0.000840666 0.004232185 -0.009799644 0.026987585 -0.013871743 0.018103707 0.013741619 0.013086730 -0.030647999 -0.017228570 -0.016222507 -0.003526356 -0.000266619 -0.000590194 -0.006047001 -0.002153279 -0.010655006 -0.007394002 0.005280375 0.001007943 -0.004024079 0.002860280 0.002079685 0.002540098 0.003189845 -0.000353907 -0.000415492 0.001310914 0.006621270 0.001849191 -0.002732739 -0.001010969 0.000760649 -0.000535949 -0.005094311 -0.003859655 -0.001831952 -0.001868932 -0.000385102 -0.007242718 0.002333189 -0.000165934 0.005679254 -0.006847070 0.003071579 -0.005442338 0.006227678 -0.003249039 0.063246158 0.016850828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1570.19581768699 -1570.19584679352 -0.000029106534 -1570.19584670254 0.000000090981 -1570.19584698086 -0.000000278320 -1570.19584704695 -0.000000066088 -1570.19584707187 -0.000000024917 -1570.19584707248 -0.000000000611 -1570.19584707249 -0.000000000004 -1570.19584707250 -0.000000000016 -1570.19584707 9 1.564639019057e+03 -6.191432012012e+03 1.815179896095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703513 -100.685717 -18.818943 -18.812886 -18.772511 -18.763348 -10.042911 -10.034408 -9.980939 -9.978485 -9.970386 -9.961227 -9.943565 -9.931704 -9.920864 -9.182153 -9.164388 -7.007959 -6.994240 -6.994148 -6.990258 -6.976524 -6.976228 -1.019702 -1.012585 -0.945432 -0.936798 -0.789851 -0.776291 -0.760541 -0.710397 -0.690704 -0.667297 -0.607373 -0.591242 -0.551120 -0.529853 -0.504610 -0.472605 -0.455963 -0.448460 -0.442843 -0.429071 -0.419578 -0.415801 -0.407042 -0.399229 -0.392029 -0.386601 -0.376941 -0.373350 -0.361946 -0.346932 -0.338009 -0.337339 -0.315311 -0.308261 -0.277072 -0.269970 -0.265521 -0.263321 -0.254118 -0.252889 -0.249064 -0.240450 -0.234742 -0.093492 -0.054819 -0.047948 -0.026687 0.014058 0.038388 0.050815 0.082608 0.089169 0.094130 0.101345 0.106353 0.119164 0.130472 0.136168 0.137536 0.145049 0.156951 0.161662 0.163899 0.167278 0.180822 0.186801 0.189683 0.207287 0.217991 0.225961 0.239080 0.247573 0.252027 0.263868 0.266957 0.271671 0.283037 0.286912 0.299024 0.306757 0.311175 0.319899 0.330584 0.345393 0.361193 0.376588 0.383762 0.407266 0.411879 0.427356 0.440325 0.458446 0.463472 0.482707 0.496676 0.502716 0.519534 0.537923 0.574106 0.582757 0.606651 0.620910 0.666174 0.682094 0.690262 0.701005 0.719436 0.739469 0.746100 0.761871 0.788702 0.797126 0.815403 0.818248 0.828570 0.845453 0.849806 0.857669 0.893065 0.908068 0.913534 0.925395 0.938748 0.959867 0.972287 1.022636 1.044509 1.057364 1.073871 1.096541 1.109515 1.140060 1.157232 1.166197 1.190072 1.205565 1.215674 1.222080 1.251557 1.454020 1.629893 1.643486 1.716591 1.755200 5.896608 5.904267 5.911667 5.916004 5.926543 5.948486 8.640325 8.662726 22.306185 22.426421 22.439746 22.461313 22.540867 22.568307 22.585599 22.634411 22.676172 41.479064 41.497343 41.534978 41.558241 217.510124 217.537377 137.017149 137.017153 29.115890 29.115523 29.116811 29.117089 15.957818 15.956474 15.958539 15.957686 15.958485 15.957364 15.955532 15.954594 15.955065 21.398346 21.398293 20.479636 20.497541 20.497624 20.479577 20.497424 20.497856 2.481563 2.488099 2.803423 2.800338 2.293788 2.143299 1.783603 2.101426 2.179620 1.740363 1.813333 1.828280 1.633623 1.663925 1.584680 1.372910 1.258964 1.402768 1.349134 1.520739 1.788536 1.342889 1.466304 1.684263 1.728126 1.611558 1.696331 1.600080 1.784204 1.625192 1.600311 1.681749 2.162633 2.173664 2.367357 2.284500 2.227631 2.314581 1.722714 2.278768 2.356550 2.290290 2.429935 1.774311 2.284588 2.367809 2.477356 2.084037 2.142525 2.241020 1.280326 1.316830 1.390594 1.286309 1.233192 1.258327 1.751657 1.776026 1.339765 1.274913 1.213617 1.523250 1.441881 1.440047 1.393410 1.338145 1.722904 2.089152 1.305566 1.482188 1.393351 1.442548 1.507720 1.544341 1.605010 1.468761 1.769960 1.985236 1.503087 1.814950 1.486256 1.700932 1.701419 1.854949 2.403508 2.177957 1.854060 2.298987 2.123529 1.961010 1.878529 2.154747 2.596849 2.237546 2.252198 2.426169 1.935961 2.416074 3.141336 2.100080 3.093526 3.189570 2.581110 2.928047 2.831931 3.137686 3.054995 2.929809 3.015049 2.908337 2.662108 2.790525 2.801166 3.033237 2.839683 2.811791 2.726593 2.894951 2.939718 3.062236 3.020496 2.956584 2.865458 2.980561 2.887769 3.129090 2.976578 2.830419 2.715424 2.671112 2.727051 2.780052 2.841476 2.816502 2.920466 2.660758 2.753699 2.689818 2.874940 3.257341 5.065858 5.072805 5.361075 5.423177 16.541003 16.521564 16.530297 16.537598 16.545887 16.526607 34.749494 34.767383 57.408908 57.400215 57.406154 57.406886 57.390766 57.380056 57.380616 57.397863 57.393579 105.849874 105.851055 105.840538 105.840359 561.694847 561.719327 1.564639019057D+03 PT3345.100S 2018-01-21T16:50:17.000+01:00 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 25 26 27 Cl Cl O O O O C C C C C C C C C H H H H H H H H H H H H -0.002686 -0.013013 -0.254582 -0.252364 -0.197822 -0.193100 -0.666146 0.458834 0.295966 -0.263521 0.092628 -0.265246 -0.588203 -0.587832 -0.676434 0.258247 0.276369 0.230249 0.267845 0.264825 0.234288 0.261117 0.279008 0.261566 0.289842 0.238321 0.251845 0.00000 -18.76335 -10.04291 -10.03441 -9.98094 -9.97849 -9.97039 -9.96123 -9.94356 -9.93170 -9.92086 -9.18215 -9.16439 -7.00796 -6.99424 -6.99415 -6.99026 -6.97652 -6.97623 -1.01970 -1.01259 -0.94543 -0.93680 -0.78985 -0.77629 -0.76054 -0.71040 -0.69070 -0.66730 -0.60737 -0.59124 -0.55112 -0.52985 -0.50461 -0.47261 -0.45596 -0.44846 -0.44284 -0.42907 -0.41958 -0.41580 -0.40704 -0.39923 -0.39203 -0.38660 -0.37694 -0.37335 -0.36195 -0.34693 -0.33801 -0.33734 -0.31531 -0.30826 -0.27707 -0.26997 -0.26552 -0.26332 -0.25412 -0.25289 -0.24906 -0.24045 -0.23474 -0.09349 -0.05482 -0.04795 -0.02669 0.01406 0.03839 0.05082 0.08261 0.08917 0.09413 0.10135 0.10635 0.11916 0.13047 0.13617 0.13754 0.14505 0.15695 0.16166 0.16390 0.16728 0.18082 0.18680 0.18968 0.20729 0.21799 0.22596 0.23908 0.24757 0.25203 0.26387 0.26696 0.27167 0.28304 0.28691 0.29902 0.30676 0.31118 0.31990 0.33058 0.34539 0.36119 0.37659 0.38376 0.40727 0.41188 0.42736 0.44032 0.45845 0.46347 0.48271 0.49668 0.50272 0.51953 0.53792 0.57411 0.58276 0.60665 0.62091 0.66617 0.68209 0.69026 0.70100 0.71944 0.73947 0.74610 0.76187 0.78870 0.79713 0.81540 0.81825 0.82857 0.84545 0.84981 0.85767 0.89306 0.90807 0.91353 0.92539 0.93875 0.95987 0.97229 1.02264 1.04451 1.05736 1.07387 1.09654 1.10951 1.14006 1.15723 1.16620 1.19007 1.20556 1.21567 1.22208 1.25156 1.45402 1.62989 1.64349 1.71659 1.75520 5.89661 5.90427 5.91167 5.91600 5.92654 5.94849 8.64033 8.66273 22.30619 22.42642 22.43975 22.46131 22.54087 22.56831 22.58560 22.63441 22.67617 41.47906 41.49734 41.53498 41.55824 217.51012 217.53738 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 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-0.59532 -0.35188 -0.17733 0.14017 0.74155 2.43595 0.62674 -0.30773 0.68045 0.39605 0.53417 -0.25390 -0.28953 0.24087 -0.53137 -0.03335 -0.72032 -0.12515 -0.76395 -0.39143 0.22355 -0.40600 0.45339 0.19371 -0.36342 -0.50688 -0.30950 0.43211 0.11107 0.76128 -0.37743 0.42448 -0.00194 -0.49455 0.07801 0.14509 -0.22629 -0.08394 0.07004 -0.27117 0.58562 -0.77177 -3.06132 2.17893 0.18995 0.99464 0.45737 0.00803 -0.22869 0.29220 0.01232 0.02521 0.01391 -0.00017 0.00816 -0.00702 -0.02445 -0.03934 -0.06237 0.09377 0.04005 0.01950 -0.07247 0.00262 -0.03004 0.10862 0.08010 0.02223 0.04864 0.01798 -0.00083 -0.00524 -0.00789 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22404 0.97392 1.01236 1.08288 0.92520 1.79905 1.78879 1.79953 0.22787 0.22877 0.22802 0.87282 0.74159 0.87737 0.90616 0.71366 0.91699 0.74383 1.22404 0.97390 1.01249 1.08167 0.92730 1.80072 1.80245 1.78426 0.22795 0.22787 0.22919 0.89221 0.91380 0.68356 0.94341 0.97898 0.61584 1.13242 0.85928 0.95233 0.89659 0.98183 1.25832 1.17276 0.15604 0.47177 0.38452 1.13239 0.85929 0.94873 0.90299 1.15059 1.03596 1.23343 0.33515 0.23607 0.44682 1.13254 0.85914 0.97850 0.84974 1.28637 1.02022 1.07015 0.44314 0.36621 0.22078 1.13254 0.85915 0.97652 0.85609 1.09419 1.23578 1.04506 0.27731 0.40835 0.36223 1.17419 0.81410 0.72307 0.73421 0.86778 0.94910 0.89194 0.10068 0.20979 0.16051 1.17443 0.81403 0.76230 0.34511 0.91035 0.86835 0.79701 -0.18602 -0.04825 0.13509 1.17471 0.81396 0.81193 0.23923 0.81339 0.71478 0.88541 0.03508 0.16217 0.05862 1.17439 0.81421 0.74733 0.59659 0.79621 0.91749 0.88173 0.06725 0.09469 0.14069 1.17463 0.81386 0.80644 0.25603 0.80205 0.87538 0.76693 0.08133 0.11187 0.14429 1.17440 0.81419 0.74916 0.58963 0.97510 0.70649 0.91135 0.13433 0.01949 0.13552 1.17445 0.81413 0.73712 0.76307 0.89523 0.75723 0.94015 0.15235 0.08261 0.23043 1.17443 0.81412 0.73355 0.77804 0.92748 0.95296 0.71775 0.17988 0.21015 0.08455 1.17446 0.81413 0.75860 0.66558 0.94965 0.90919 0.74024 0.17292 0.21998 0.25054 0.50550 0.25100 0.50244 0.22533 0.51010 0.26086 0.50194 0.22687 0.50439 0.23108 0.50914 0.25529 0.50772 0.23047 0.50686 0.21042 0.50818 0.23477 0.50492 0.20458 0.51284 0.25419 0.50664 0.23180 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 25 26 27 Cl Cl O O O O C C C C C C C C C H H H H H H H H H H H H -0.062873 -0.063453 -0.265847 -0.281409 -0.226792 -0.247226 -0.625364 0.427602 0.290719 -0.230586 0.167183 -0.209661 -0.546775 -0.572908 -0.655286 0.243503 0.272229 0.229033 0.271194 0.264532 0.235567 0.261808 0.282726 0.257055 0.290498 0.232974 0.261558 0.00000 1.65525319e+00 -8.97014827e-01 1.69829203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2072 -2.2800 0.4317 4.8047 -94.4939 -96.0897 -107.5212 -1.5492 -3.8225 -11.7473 4.8744 3.2786 -8.1529 -1.5492 -3.8225 -11.7473 58.4720 -108.5703 13.9412 -15.3553 -86.4708 8.9072 -9.8042 -37.7339 -10.6993 19.8565 -2691.6023 -2394.4722 -735.2151 -5.1813 227.1142 43.0666 -293.9194 303.4649 -167.8211 -848.3706 -617.7727 -566.4135 -14.6042 90.9823 -2.2417 0 -1570.1958471 8.936E-9 1.238E-5 3.6239843,2.4375329,-6.0615172,-1.1518062,-2.8419343,-8.733847 C01 [X(C9H12Cl2O4)] 1.6552532 -0.8970148 0.1698292 @ 0.000004506 -0.000005748 0.000005763 0.000004231 -0.000008664 -0.000025603 0.000012696 -0.000021841 0.000008180 -0.000002536 0.000003268 -0.000022438 0.000009975 -0.000001038 -0.000003592 0.000014419 -0.000007715 0.000000941 0.000024856 -0.000003472 -0.000053121 0.000007986 -0.000001814 0.000015393 -0.000047770 0.000009425 0.000021772 0.000006551 0.000011844 -0.000015468 -0.000014255 0.000002511 0.000014157 -0.000023515 0.000005298 0.000011160 -0.000001439 0.000006435 -0.000008374 0.000002488 0.000004704 0.000030669 0.000003769 -0.000002514 0.000000560 0.000003910 -0.000004483 0.000005283 -0.000007058 0.000003593 0.000008096 -0.000000002 0.000007525 0.000007372 -0.000005537 -0.000001793 -0.000000688 -0.000003638 -0.000005150 -0.000006837 0.000007086 -0.000004054 0.000004036 0.000001439 0.000006561 -0.000003313 -0.000000690 0.000005942 0.000000988 -0.000007260 0.000001450 0.000001139 0.000002994 -0.000003133 -0.000000805 0.000002805 0.000001897 -0.000000343 0.000003989 0.000000964 0.000005073 242.99989999999985 AuxInfo=1/0/N:15,13,14,10,12,7,8,9,11,1,2,5,6,3,4/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:27ClClOOO1O1CC3C3CC3CCCC3HHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s3;s4s6s8;s4;s1s10;s2s12;s8;s7;s7;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000241088 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.99989999999985 0 1 AuxInfo=1/0/N:15,13,14,10,12,7,8,9,11,1,2,5,6,3,4/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:27ClClOOO1O1CC3C3CC3CCCC3HHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s3;s4s6s8;s4;s1s10;s2s12;s8;s7;s7;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8709.inp" -scrdir="/scratch/" chk=000241088-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241088 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000050 0.117224 0.032650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.4172939053 190 432 190 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.99989999999985 AuxInfo=1/0/N:15,13,14,10,12,7,8,9,11,1,2,5,6,3,4/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:27ClClOOO1O1CC3C3CC3CCCC3HHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s3;s4s6s8;s4;s1s10;s2s12;s8;s7;s7;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296321 0.000000 3.335505 5.630433 0.000000 4.164424 3.235308 3.595309 0.000000 4.241372 6.349461 2.339302 3.338180 0.000000 6.317655 4.568899 5.459797 2.338930 4.369634 0.000000 5.042190 5.071269 2.395860 2.697737 2.484725 3.778331 0.000000 5.791733 5.007407 3.708929 2.376444 2.948418 2.460988 1.517001 0.000000 4.009923 5.601214 1.407815 2.925234 1.246502 4.351403 1.526026 2.535891 0.000000 2.828796 6.578607 1.481751 4.574023 2.786352 6.471744 3.784207 4.962484 2.466375 0.000000 5.408575 4.131619 4.244795 1.402127 3.419093 1.252383 2.590063 1.499396 3.189779 5.337397 0.000000 4.183613 2.814087 4.696152 1.479564 4.447753 2.789635 4.167988 3.762072 4.209661 5.414760 2.464532 0.000000 1.890125 6.255691 2.444992 4.913535 4.016852 7.074764 4.731318 5.872520 3.597069 1.518400 5.970943 5.426034 0.000000 3.821566 1.886716 4.862952 2.425240 5.286453 4.148506 4.766702 4.731908 4.801327 5.512295 3.661493 1.517068 5.141692 0.000000 7.099856 6.091190 4.814097 3.629557 3.782202 2.891065 2.535887 1.358420 3.575937 6.040095 2.450793 4.900979 7.088840 5.966608 0.000000 5.878161 5.981279 2.826716 3.790274 3.005101 4.604851 1.106745 2.158214 2.135382 4.171548 3.511816 5.264832 5.265276 5.828013 2.645932 0.000000 4.795899 4.275549 2.435120 2.591014 3.280311 4.072815 1.102984 2.176895 2.140070 3.898046 2.861050 3.949982 4.533358 4.220497 3.280253 1.780865 0.000000 3.798089 7.493796 2.090103 5.534346 3.409032 7.342763 4.303929 5.597445 3.092640 1.107494 6.183360 6.469419 2.150431 6.550600 6.544958 4.423486 4.463230 0.000000 2.942417 6.924907 2.124809 4.553666 2.302444 6.230555 4.012793 4.939898 2.511106 1.103880 5.209334 5.316622 2.195484 5.648392 5.954133 4.472677 4.349695 1.804599 0.000000 5.275807 2.963701 5.636113 2.121379 5.183619 2.383528 4.732623 4.006758 4.998549 6.441484 2.550231 1.103554 6.520116 2.198086 4.935750 5.782307 4.558834 7.476496 6.306831 0.000000 3.829450 3.796672 4.798913 2.096232 4.259515 3.224181 4.605151 4.236547 4.297773 5.245293 2.984545 1.107572 5.246859 2.155868 5.351313 5.702630 4.561696 6.334331 4.954249 1.801950 0.000000 2.424582 7.237751 3.402728 5.931336 4.766149 8.049994 5.746489 6.883566 4.518032 2.171461 6.979916 6.351648 1.100846 6.044996 8.065784 6.217325 5.607590 2.442582 2.620791 7.451907 6.055140 0.000000 2.429159 5.913861 2.596906 5.055088 4.610563 7.310330 4.759712 6.005328 3.914332 2.183010 6.156887 5.598974 1.099403 5.091078 7.238123 5.235704 4.334684 2.602575 3.104102 6.671207 5.620034 1.812427 0.000000 4.183747 2.430373 5.794633 3.392136 6.143891 4.847508 5.837295 5.738249 5.771592 6.273398 4.555210 2.167894 5.738670 1.100824 6.938445 6.909609 5.317385 7.334692 6.343003 2.594649 2.473409 6.527403 5.731748 0.000000 2.892664 2.432945 4.103879 2.603553 4.894653 4.725667 4.484544 4.791418 4.316606 4.637751 3.986400 2.179465 4.121773 1.099255 6.114475 5.504387 3.878561 5.652602 4.890770 3.109604 2.574199 5.021151 4.018940 1.812121 0.000000 7.657343 6.906381 4.995140 4.521257 4.091308 3.986155 2.793699 2.146304 3.840267 6.218790 3.470643 5.875445 7.387252 6.851300 1.095225 2.443493 3.595470 6.547019 6.195301 5.984253 6.313024 8.328391 7.501597 7.864262 6.888009 0.000000 7.752254 6.356115 5.761538 4.006387 4.522976 2.569077 3.528192 2.132030 4.478422 6.935804 2.642015 5.056993 7.936401 6.253623 1.095288 3.737070 4.190988 7.507194 6.755616 4.863585 5.489764 8.910270 8.127081 7.136209 6.573518 1.878183 0.000000 C9H12Cl2O4 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 0 0 0 242.99989999999985 AuxInfo=1/0/N:15,13,14,10,12,7,8,9,11,1,2,5,6,3,4/CRV:1.3,7.3,8.3,9.3,12.1,13.1/rA:27ClClOOO1O1CC3C3CC3CCCC3HHHHHHHHHHHH/rB:;;;;;;s7;s3s5s7;s3;s4s6s8;s4;s1s10;s2s12;s8;s7;s7;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4507225 0.3589036 0.2336719 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36934 LenC2= 6691 LenP2D= 21164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.51D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1569.90927624119 -1569.72403507130 0.185241169889 -1570.05795038309 -0.333915311799 -1570.08581343997 -0.027863056876 -1570.18844145459 -0.102628014616 -1570.19471890165 -0.006277447065 -1570.19540515957 -0.000686257923 -1570.19567048423 -0.000265324655 -1570.19570322389 -0.000032739660 -1570.19570500107 -0.000001777184 -1570.19582409271 -0.000119091640 -1570.19582446068 -0.000000367964 -1570.19582437717 0.000000083504 -1570.19582453910 -0.000000161927 -1570.19582455066 -0.000000011555 -1570.19582455179 -0.000000001132 -1570.19582455194 -0.000000000147 -1570.19582455197 -0.000000000037 -1570.19582455194 0.000000000034 -1570.19582455 19 1.564639053136e+03 -6.191432233851e+03 1.815180062258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.74D-15 1.19D-09 XBig12= 1.72D+02 6.17D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.74D-15 1.19D-09 XBig12= 8.62D+01 1.88D+00. 81 vectors produced by pass 2 Test12= 9.74D-15 1.19D-09 XBig12= 3.23D-01 4.82D-02. 81 vectors produced by pass 3 Test12= 9.74D-15 1.19D-09 XBig12= 1.83D-04 1.61D-03. 59 vectors produced by pass 4 Test12= 9.74D-15 1.19D-09 XBig12= 2.78D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 9.74D-15 1.19D-09 XBig12= 2.53D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 9.74D-15 1.19D-09 XBig12= 5.71D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.898 14.406 138.284 4.809 -8.085 105.093 214.554 29.289 221.134 17.325 -8.270 204.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1390.700S 2018-01-21T16:56:14.000+01:00 -100.70352 -100.68572 -18.81892 -18.81289 -18.77250 -18.76335 -10.04289 -10.03441 -9.98094 -9.97848 -9.97038 -9.96123 -9.94356 -9.93170 -9.92086 -9.18216 -9.16439 -7.00796 -6.99424 -6.99415 -6.99026 -6.97653 -6.97623 -1.01970 -1.01259 -0.94542 -0.93680 -0.78985 -0.77629 -0.76054 -0.71040 -0.69070 -0.66730 -0.60737 -0.59124 -0.55112 -0.52985 -0.50461 -0.47260 -0.45596 -0.44846 -0.44284 -0.42907 -0.41957 -0.41580 -0.40704 -0.39923 -0.39203 -0.38660 -0.37694 -0.37335 -0.36195 -0.34693 -0.33800 -0.33734 -0.31531 -0.30826 -0.27707 -0.26997 -0.26552 -0.26332 -0.25412 -0.25289 -0.24906 -0.24044 -0.23475 -0.09350 -0.05481 -0.04795 -0.02669 0.01406 0.03840 0.05082 0.08261 0.08920 0.09412 0.10135 0.10635 0.11916 0.13047 0.13617 0.13755 0.14507 0.15694 0.16167 0.16390 0.16728 0.18082 0.18682 0.18972 0.20728 0.21801 0.22597 0.23910 0.24759 0.25204 0.26388 0.26697 0.27167 0.28305 0.28691 0.29905 0.30677 0.31116 0.31985 0.33059 0.34540 0.36121 0.37659 0.38379 0.40728 0.41192 0.42737 0.44035 0.45849 0.46347 0.48276 0.49674 0.50270 0.51960 0.53790 0.57410 0.58276 0.60664 0.62092 0.66618 0.68211 0.69026 0.70098 0.71943 0.73948 0.74610 0.76186 0.78873 0.79711 0.81542 0.81825 0.82859 0.84546 0.84982 0.85767 0.89310 0.90807 0.91353 0.92539 0.93877 0.95990 0.97229 1.02261 1.04450 1.05738 1.07390 1.09654 1.10951 1.14004 1.15722 1.16619 1.19007 1.20557 1.21567 1.22209 1.25156 1.45402 1.62990 1.64351 1.71660 1.75519 5.89661 5.90429 5.91168 5.91602 5.92654 5.94849 8.64032 8.66272 22.30619 22.42643 22.43975 22.46132 22.54087 22.56831 22.58560 22.63442 22.67618 41.47908 41.49734 41.53499 41.55824 217.51012 217.53737 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 25 26 27 Cl Cl O O O O C C C C C C C C C H H H H H H H H H H H H -0.062919 -0.063398 -0.265952 -0.281353 -0.226931 -0.247193 -0.625231 0.427561 0.291023 -0.230682 0.167062 -0.209504 -0.546680 -0.573160 -0.655318 0.243473 0.272209 0.229043 0.271220 0.264529 0.235561 0.261794 0.282714 0.257082 0.290537 0.232967 0.261543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O O O C C C C C C C C C -0.062919 -0.063398 -0.265952 -0.281353 -0.226931 -0.247193 -0.109548 0.427561 0.291023 0.269581 0.167062 0.290586 -0.002172 -0.025540 -0.160807 0.00000 1.72732412e+00 -3.39725609e-01 6.89041444e-01 1.34897610e+02 1.44055388e+01 1.38283720e+02 4.80852995e+00 -8.08533437e+00 1.05093495e+02 -18.1749 -5.7144 0.0009 0.0017 0.0025 5.9091 8.3333 15.5271 28.5816 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 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