Gaussian 09 GINC-KIMIK2071 CBGUSER 000284909 EM64L-G09RevD.01 29-Mar-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 181.53609999999992 0 1 AuxInfo=1/0/N:8,12,11,10,9,7,1,6,4,5,2,3/E:(11,12)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:14ClO1O1N2NN1C3C3C3C3C3C2HH/rB:;;;s2s3;;s5;s7;s4s7;s1s8;s4s10;s6s9;s8;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11683.inp" -scrdir="/scratch/" chk=000284909.chk nprocshared=4 mem=3GB #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 000284909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 14 14 14 12 12 12 12 12 12 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 7 7 8 8 9 10 11 10 5 5 9 11 7 12 8 9 10 13 12 11 14 1.7019 1.2175 1.2125 1.3661 1.3507 1.4884 1.1544 1.4063 1.4137 1.3935 1.1013 1.4413 1.4131 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 5 5 8 7 7 10 4 4 7 1 1 8 4 4 10 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 3 7 7 8 9 9 10 13 13 7 12 12 8 11 11 10 14 14 119.1442 126.067 116.1968 117.7362 117.9947 122.8422 119.163 118.4868 120.0371 121.4761 121.6642 114.586 123.7498 120.4597 119.7578 119.7825 121.7592 116.6542 121.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 6 6 12 12 9 9 3 3 -1 -2 182.034 estimate D2E/DX2|estimate D2E/DX2 180.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 11 11 9 9 2 2 3 3 5 5 9 9 5 5 8 8 7 7 13 13 1 1 8 8 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 12 10 14 8 9 8 9 10 13 10 13 4 12 4 12 1 11 1 11 4 14 4 14 -0.0013 -179.9995 -0.0002 -179.9999 0.0187 -179.9816 -179.9808 0.0189 179.9982 -0.0017 -0.0015 179.9985 -179.9975 0.0005 0.0022 -179.9998 -179.9994 0.0001 0.0005 -179.9999 -179.9997 0.0001 0.0008 -179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 14 14 14 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= 3240 NPrTT= 16910 LenC2= 2964 LenP2D= 10584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.30D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.01518 0.01543 0.01953 0.01974 0.02015 0.02045 0.02066 0.02107 0.02205 0.07844 0.09354 0.15641 0.15854 0.16642 0.19956 0.23698 0.24761 0.25001 0.25202 0.25469 0.27864 0.32142 0.33414 0.33669 0.36521 0.39701 0.42164 0.44340 0.45291 0.47634 0.50842 0.53723 0.75130 0.97873 1.28000 RFO step: Lambda=-5.86279333D-07. 1 2 0.00052556 0.00000025 0.00000023 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.40578 2.43641 2.42891 2.60060 2.56293 2.82182 2.25714 2.66483 2.69256 2.65290 2.06487 2.72700 2.67670 2.06837 2.08171 2.18211 2.04764 2.05344 2.04691 2.13598 2.10030 2.05477 2.08551 2.14290 2.10534 2.00353 2.17432 2.09891 2.09211 2.09217 2.13208 2.03661 2.11450 3.25058 3.14183 0.00000 3.14159 -0.00001 3.14158 0.00007 -3.14152 -3.14156 0.00005 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14158 -0.00015 -0.00002 0.00000 -0.00015 -0.00002 -0.00027 0.00021 -0.00031 -0.00002 -0.00015 0.00013 0.00011 0.00008 0.00002 -0.00007 -0.00005 -0.00003 0.00008 -0.00012 0.00010 0.00002 0.00005 -0.00002 -0.00004 0.00004 0.00004 -0.00008 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 -0.00042 -0.00003 -0.00002 -0.00030 -0.00002 -0.00108 0.00008 -0.00056 -0.00003 -0.00035 0.00035 0.00028 0.00018 0.00005 -0.00022 -0.00026 0.00002 0.00025 -0.00019 0.00043 -0.00025 0.00031 -0.00009 -0.00022 0.00030 0.00007 -0.00038 -0.00004 0.00018 -0.00014 -0.00001 -0.00011 0.00012 -0.00055 -0.00117 -0.00001 -0.00003 0.00002 0.00001 -0.00022 -0.00022 0.00015 0.00015 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00042 -0.00002 -0.00002 -0.00029 -0.00002 -0.00106 0.00009 -0.00057 -0.00003 -0.00034 0.00035 0.00028 0.00018 0.00005 -0.00022 -0.00025 -0.00001 0.00026 -0.00022 0.00045 -0.00022 0.00030 -0.00008 -0.00022 0.00028 0.00007 -0.00036 -0.00004 0.00018 -0.00014 0.00000 -0.00011 0.00012 -0.00058 -0.00117 -0.00001 -0.00003 0.00002 0.00001 -0.00021 -0.00021 0.00014 0.00014 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 3.40536 2.43639 2.42890 2.60031 2.56292 2.82076 2.25723 2.66425 2.69253 2.65256 2.06523 2.72729 2.67688 2.06843 2.08150 2.18185 2.04764 2.05370 2.04669 2.13643 2.10007 2.05507 2.08543 2.14268 2.10563 2.00360 2.17396 2.09887 2.09229 2.09203 2.13207 2.03649 2.11462 3.25001 3.14066 -0.00001 3.14156 0.00001 -3.14159 -0.00015 3.14146 -3.14142 0.00019 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00002 0.00001 -3.14156 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 -0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000080 0.001486 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.944319e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 6 7 7 8 8 9 10 11 10 5 5 9 11 7 12 8 9 10 13 12 11 14 1.8023 1.2893 1.2853 1.3762 1.3562 1.4932 1.1944 1.4102 1.4248 1.4039 1.0927 1.4431 1.4164 1.0945 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 9 2 2 3 5 5 8 7 7 10 4 4 7 1 1 8 4 4 10 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 3 7 7 8 9 9 10 13 13 7 12 12 8 11 11 10 14 14 119.2734 125.0254 117.3213 117.6532 117.2793 122.3826 120.3381 117.7298 119.4911 122.7792 120.6271 114.7938 124.5791 120.2585 119.869 119.8725 122.1591 116.6889 121.152 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 6 12 9 3 -1 186.2446 -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 11 11 9 9 2 2 3 3 5 5 9 9 5 5 8 8 7 7 13 13 1 1 8 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 9 9 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 12 10 14 8 9 8 9 10 13 10 13 4 12 4 12 1 11 1 11 4 14 4 0.0002 179.9999 -0.0006 -180.0005 0.0037 180.0043 -179.9979 0.0027 -179.9999 -0.0001 -0.0005 179.9993 179.9998 0.0 0.0004 -179.9994 -180.0 0.0 0.0003 -179.9998 180.0005 0.0004 0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.53609999999992 AuxInfo=1/0/N:8,12,11,10,9,7,1,6,4,5,2,3/E:(11,12)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:14ClO1O1N2NN1C3C3C3C3C3C2HH/rB:;;;s2s3;;s5;s7;s4s7;s1s8;s4s10;s6s9;s8;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.193743 0.000000 6.246122 2.165790 0.000000 3.963466 4.729113 4.186107 0.000000 5.170293 1.217519 1.212478 3.802101 0.000000 7.046928 5.012023 3.105825 3.383815 3.801013 0.000000 3.984146 2.301622 2.316252 2.427498 1.488352 3.592640 0.000000 2.691219 2.690073 3.566189 2.816922 2.481479 4.907985 1.406284 0.000000 4.460963 3.605249 2.821685 1.366145 2.548755 2.595318 1.413746 2.431857 0.000000 1.701862 4.082576 4.719661 2.414692 3.757247 5.349480 2.406008 1.393514 2.759860 0.000000 2.698266 4.907481 4.944029 1.350714 4.254469 4.695868 2.766187 2.427987 2.342671 1.413141 0.000000 5.897787 4.231952 2.667173 2.362687 3.022128 1.154389 2.517987 3.781054 1.441333 4.198421 3.617373 0.000000 2.880028 2.365600 3.884904 3.918162 2.680548 5.769466 2.177348 1.101265 3.433743 2.181114 3.438258 4.687941 0.000000 2.885940 5.992925 6.018718 2.091867 5.356522 5.447997 3.868172 3.437105 3.324004 2.201013 1.102466 4.454406 4.367223 0.000000 1.4328456 0.5696103 0.4075813 -14.03756 -10.03457 -10.02622 -10.02416 -10.00485 -9.99161 -9.96968 -9.24286 -7.06838 -7.05479 -7.05372 -1.21334 -1.04485 -0.94860 -0.88203 -0.87313 -0.82637 -0.76191 -0.71128 -0.65258 -0.60444 -0.56458 -0.54211 -0.53023 -0.52229 -0.48420 -0.47502 -0.44129 -0.43191 -0.42564 -0.38713 -0.33781 -0.33640 -0.32746 -0.32679 -0.32149 -0.31005 -0.29849 -0.27948 -0.27609 -0.26422 -0.16472 -0.13225 -0.09369 -0.03330 -0.01748 -0.00928 0.04875 0.06744 0.09352 0.10097 0.11280 0.11615 0.14476 0.18441 0.20440 0.20786 0.21725 0.23004 0.25274 0.26190 0.26857 0.27518 0.29476 0.30461 0.32050 0.33033 0.34176 0.35096 0.35853 0.37641 0.38295 0.39111 0.41070 0.43758 0.44762 0.49993 0.50404 0.51839 0.52485 0.56173 0.56664 0.58328 0.59456 0.63020 0.63836 0.63842 0.64864 0.65974 0.66146 0.68232 0.71306 0.72296 0.75750 0.80624 0.83863 0.87155 0.88215 0.91319 0.94173 0.98030 1.02609 1.05174 1.09840 1.18438 1.28546 1.31384 1.34335 1.41545 1.56220 1.77712 5.81917 5.85118 5.85274 8.82154 22.21392 22.43493 22.52726 22.57091 22.62210 22.67993 31.29901 31.46079 31.49841 41.43835 41.56004 217.74102 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 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 -100.76171 -18.83473 -18.83241 -14.26089 -14.06798 -14.03756 -10.03457 -10.02622 -10.02416 -10.00485 -9.99161 -9.96968 -9.24286 -7.06838 -7.05479 -7.05372 -1.21334 -1.04485 -0.94860 -0.88203 -0.87313 -0.82637 -0.76191 -0.71128 -0.65258 -0.60444 -0.56458 -0.54211 -0.53023 -0.52229 -0.48420 -0.47502 -0.44129 -0.43191 -0.42564 -0.38713 -0.33781 -0.33640 -0.32746 -0.32679 -0.32149 -0.31005 -0.29849 -0.27948 -0.27609 -0.26422 -0.16472 -0.13225 -0.09369 -0.03330 -0.01748 -0.00928 0.04875 0.06744 0.09352 0.10097 0.11280 0.11615 0.14476 0.18441 0.20440 0.20786 0.21725 0.23004 0.25274 0.26190 0.26857 0.27518 0.29476 0.30461 0.32050 0.33033 0.34176 0.35096 0.35853 0.37641 0.38295 0.39111 0.41070 0.43758 0.44762 0.49993 0.50404 0.51839 0.52485 0.56173 0.56664 0.58328 0.59456 0.63020 0.63836 0.63842 0.64864 0.65974 0.66146 0.68232 0.71306 0.72296 0.75750 0.80624 0.83863 0.87155 0.88215 0.91319 0.94173 0.98030 1.02609 1.05174 1.09840 1.18438 1.28546 1.31384 1.34335 1.41545 1.56220 1.77712 5.81917 5.85118 5.85274 8.82154 22.21392 22.43493 22.52726 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0.00012 -0.00026 -0.00008 0.00132 0.00008 -0.00044 -0.00167 0.00262 0.00240 -0.00126 0.00147 0.00061 0.00327 0.00025 0.00000 0.00075 -0.00234 -0.00200 -0.01099 -0.01730 0.01839 -0.00452 -0.00594 0.00899 0.00763 -0.01925 -0.01157 0.00000 0.00345 0.02228 0.03581 0.01246 0.00001 -0.16581 -0.07073 0.00000 -0.00001 0.02857 -0.00740 0.00001 0.02323 0.00001 -0.02611 0.00000 0.00392 0.05461 0.00001 -0.00001 0.00004 -0.36029 -0.14239 0.00001 0.42754 0.00003 -0.30319 -0.00940 -0.54923 -0.46999 -0.11014 -0.69241 0.32012 0.00001 0.32451 -1.21013 -0.40794 0.00037 1.38191 -0.00057 -0.49671 -1.32453 2.18912 0.79453 0.00020 -0.13050 0.03791 0.00012 -1.08626 -0.00025 -0.25423 -0.12851 -0.98482 -0.64886 0.00027 -0.46849 -0.64241 -0.54176 -1.85409 1.84908 -0.00087 -0.00040 0.10406 1.47966 -1.16916 0.01169 1.20864 -0.65588 -0.00036 0.78802 0.56899 -0.35492 0.12856 0.67891 -0.38880 -1.16569 1.41092 -2.13160 0.16071 0.17799 0.50782 1.56295 -4.07242 0.20727 -1.26763 -0.39062 -0.40716 0.17735 0.00000 0.03111 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0.04584 -0.12574 -0.01891 0.09551 0.52727 -0.25468 1.17094 0.27666 -0.26046 0.59597 0.30866 -0.05706 0.00635 0.00000 -0.01063 -0.00577 0.04222 0.02881 0.00850 0.00507 -0.00504 0.00155 -0.01155 -0.00241 0.01374 0.00648 0.00230 0.00006 0.00793 0.00015 0.00041 0.00038 0.00050 0.00128 -0.00041 0.00059 0.00329 -0.00030 0.00238 -0.00054 0.00179 0.00417 0.00027 0.00000 -0.00117 -0.00527 0.00031 -0.00293 -0.01713 0.01191 -0.00200 -0.00729 -0.01462 -0.01069 -0.01318 -0.01142 0.00000 0.00079 -0.01962 0.04364 -0.00969 -0.00001 -0.04047 0.16329 0.00000 0.00001 -0.02428 -0.00782 0.00002 0.02607 -0.00001 -0.03787 0.00001 -0.01348 -0.12533 0.00000 0.00000 0.00000 0.01436 -0.28824 0.00004 -0.06236 -0.00001 -0.87138 -0.01178 0.17979 0.54285 -0.05249 0.03166 -0.52653 0.00014 -0.32587 1.21618 -1.71758 -0.00003 0.83341 -0.00043 0.54372 -1.04414 0.53469 -0.89015 0.00000 -0.09656 -0.24316 0.00001 -0.55317 -0.00014 1.06751 1.06628 0.27830 -0.98576 0.00037 0.38816 -0.51223 -2.05362 1.52395 -1.77121 0.00049 -0.00013 0.02869 0.42124 -0.73862 -0.01265 -1.49689 0.26242 -0.00057 -0.96866 -0.51807 0.77634 -0.27799 -1.89500 0.49188 -0.07356 1.17899 0.72553 -0.59527 -0.82986 -0.00701 -3.56735 -0.66074 0.11530 -2.17124 -1.04167 0.46776 -0.07251 0.00000 -0.05470 0.14807 -0.30422 -0.11753 -0.10976 -0.10428 0.05409 -0.00049 0.05971 -0.02628 -0.08698 -0.01744 -0.03865 -0.00826 -0.06301 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97471 1.00935 1.09496 0.92772 1.78401 1.80261 1.80202 0.22802 0.22650 0.22726 0.69462 0.93102 0.91540 0.51509 0.90337 0.93522 1.13261 0.85891 0.98370 0.91187 1.33003 0.97290 1.04422 0.39633 0.18743 0.34863 1.13263 0.85886 0.98695 0.91753 0.96826 1.34006 1.03314 0.16733 0.38722 0.33911 1.15981 0.83020 0.89631 0.76387 0.93946 1.15699 0.81527 -0.09614 0.25544 0.26831 1.15948 0.83052 0.90022 0.55688 0.99826 0.99844 0.99380 0.10939 0.11315 0.28883 1.16041 0.82956 0.95388 0.75583 1.05367 0.87454 0.79508 0.14886 0.18653 0.19344 1.17437 0.81384 0.76820 0.38035 0.87524 0.87001 0.83636 -0.06874 -0.09209 0.21627 1.17437 0.81400 0.75806 0.52735 0.90651 0.97599 0.73978 -0.03635 0.13863 0.18405 1.17430 0.81400 0.76498 0.36220 0.88813 0.90475 0.81553 -0.02023 0.04905 0.19943 1.17436 0.81394 0.75853 0.59600 0.83784 0.95355 0.82161 -0.10572 -0.03763 0.25270 1.17442 0.81404 0.77111 0.50914 0.90165 0.93530 0.74566 0.20115 0.12712 0.18513 1.17449 0.81366 0.78242 0.24283 0.93303 0.83097 0.81371 0.15282 0.20343 0.19001 0.49628 0.18656 0.50600 0.20776 5.7268 -0.6628 -0.0001 5.7650 -83.0048 -83.5136 -71.8092 3.9829 -0.0005 -0.0006 -3.5623 -4.0710 7.6333 3.9829 -0.0005 -0.0006 -27.0281 10.6548 -0.0012 2.2255 -4.1403 0.0024 -32.3347 0.5155 -0.0035 0.0053 -2239.5978 -997.8243 -69.4497 97.6890 -0.0082 40.8021 -0.0531 -0.0082 -0.0484 -527.9349 -366.7662 -157.5413 -0.0250 -0.0001 12.0765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:8,12,11,10,9,7,1,6,4,5,2,3/E:(11,12)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:14ClO1O1N2NN1C3C3C3C3C3C2HH/rB:;;;s2s3;;s5;s7;s4s7;s1s8;s4s10;s6s9;s8;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.304973 0.000000 6.410458 2.283979 0.000000 4.070172 4.812422 4.228481 0.000000 5.263619 1.289294 1.285325 3.812965 0.000000 7.200900 5.195299 3.194971 3.397235 3.913652 0.000000 4.083830 2.378935 2.379789 2.433502 1.493241 3.677653 0.000000 2.787257 2.733448 3.634163 2.838401 2.479627 4.991459 1.410165 0.000000 4.584507 3.691646 2.853623 1.376178 2.557135 2.633614 1.424841 2.459370 0.000000 1.802260 4.136839 4.786720 2.427090 3.762193 5.405633 2.408663 1.403854 2.783101 0.000000 2.792338 4.974265 4.996431 1.356245 4.258702 4.721391 2.765571 2.440891 2.357660 1.416448 0.000000 6.022708 4.328040 2.678681 2.375271 3.044453 1.194428 2.538998 3.810987 1.443067 4.223229 3.634412 0.000000 2.972872 2.364723 3.936589 3.930811 2.659199 5.845293 2.167861 1.092684 3.445724 2.196760 3.450271 4.700998 0.000000 2.947498 6.049192 6.062332 2.090667 5.352982 5.453965 3.859765 3.439819 3.331596 2.192797 1.094536 4.465870 4.372457 0.000000 1.3764871 0.5487197 0.3923244 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= 128 128 128 128 129 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 16910 LenC2= 2959 LenP2D= 10515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1003.41925497282 -1003.32148203892 0.097772933897 -1003.63374537410 -0.312263335176 -1003.62676914205 0.006976232052 -1003.65724346755 -0.030474325506 -1003.68947647497 -0.032233007414 -1003.69126419469 -0.001787719720 -1003.69192242447 -0.000658229785 -1003.69197897570 -0.000056551225 -1003.69198244012 -0.000003464421 -1003.69191356373 0.000068876391 -1003.69191336571 0.000000198018 -1003.69191359828 -0.000000232569 -1003.69191371967 -0.000000121393 -1003.69191375782 -0.000000038142 -1003.69191375976 -0.000000001948 -1003.69191376047 -0.000000000708 -1003.69191376050 -0.000000000027 -1003.69191376049 0.000000000003 -1003.69191376 19 1.000949299912e+03 -3.783967524347e+03 1.068749636646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 402653184 MDV= 364049720 LenX= 364049720 LenY= 364031855 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25309258e+00 -2.60777963e-01 -3.74829200e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 8 7 7 7 6 6 6 6 6 6 1 1 0.048225797 -0.013054138 -0.000001507 0.031896717 -0.093431815 0.000015085 -0.095149112 0.031291352 -0.000026634 0.003100390 0.006522512 0.000003233 0.053172776 0.047771648 0.000010244 -0.081046595 0.038429206 0.000005884 0.013013776 0.007796174 0.000001872 -0.006585118 -0.013122399 -0.000001255 -0.008494489 0.003944617 -0.000005587 -0.029452110 0.015003153 0.000001594 -0.000261651 0.005896844 0.000001272 0.076896756 -0.037761526 -0.000003886 -0.002540058 0.004873846 0.000000635 -0.002777078 -0.004159474 -0.000000949 0.095149112 0.032564066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.71281433365 -1003.71283679352 -0.000022459862 -1003.71282431332 0.000012480197 -1003.71283697855 -0.000012665235 -1003.71283871410 -0.000001735543 -1003.71283873689 -0.000000022793 -1003.71283876573 -0.000000028840 -1003.71283877003 -0.000000004302 -1003.71283877017 -0.000000000143 -1003.71283877023 -0.000000000055 -1003.71283877022 0.000000000005 -1003.71283877 11 1.000066068264e+03 -3.755719924609e+03 1.055259767263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 402653184 MDV= 364049720 LenX= 364049720 LenY= 364031855 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= 8778 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 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 -100.758900 -18.841231 -18.839156 -14.252110 -14.075216 -14.049579 -10.042877 -10.035443 -10.035204 -10.010907 -9.998462 -9.981547 -9.237674 -7.063836 -7.049686 -7.048917 -1.151516 -0.997217 -0.948650 -0.866606 -0.853261 -0.825129 -0.764304 -0.712822 -0.657278 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3.505045 2.882126 3.071797 4.018969 3.768353 4.052738 4.845032 5.355933 16.515505 16.521290 16.569501 34.872364 57.410677 57.412151 57.404409 57.402240 57.395733 57.386476 80.066915 80.066021 80.061402 105.851391 105.838096 561.945646 1.000066068264D+03 PT627.900S 2018-03-29T07:29:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O N N N C C C C C C H H 0.060266 -0.166643 -0.131094 0.010484 0.051019 0.048203 0.226185 -0.182394 0.047848 -0.065171 -0.364729 -0.137373 0.317157 0.286243 0.00000 -14.04958 -10.04288 -10.03544 -10.03520 -10.01091 -9.99846 -9.98155 -9.23767 -7.06384 -7.04969 -7.04892 -1.15152 -0.99722 -0.94865 -0.86661 -0.85326 -0.82513 -0.76430 -0.71282 -0.65728 -0.60851 -0.57119 -0.53058 -0.51965 -0.51038 -0.48419 -0.47077 -0.43793 -0.43479 -0.42410 -0.37891 -0.33477 -0.33461 -0.32913 -0.32774 -0.32265 -0.30490 -0.29667 -0.28334 -0.27426 -0.26997 -0.18143 -0.14065 -0.10516 -0.06762 -0.04247 -0.02217 0.01874 0.05432 0.08779 0.09206 0.10128 0.11041 0.12090 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0.00007 0.00000 0.04970 0.05604 -0.07973 -0.02254 0.03994 0.00001 -0.00793 0.11208 0.00000 0.00008 0.09249 -0.00293 0.09333 -0.03571 -0.00348 0.00002 -0.05372 -0.11798 0.08724 -0.00013 -0.07170 0.00001 0.00955 0.00003 0.01705 -0.00010 -0.01583 -0.00902 0.00006 0.03416 -0.14502 -0.10237 0.09127 -0.13679 0.25936 0.05391 -0.12126 0.02428 0.04157 0.49178 -0.29741 1.18597 0.32836 -0.20909 0.57611 0.35202 -0.07632 0.01880 0.00000 0.00196 -0.01325 0.04078 0.02970 0.01044 0.00670 -0.00320 0.00137 -0.01097 -0.00217 0.01237 0.00895 0.00257 0.00040 0.00764 0.00015 0.00044 0.00033 0.00058 0.00139 -0.00039 0.00065 -0.00029 0.00310 0.00248 -0.00046 0.00177 0.00427 0.00008 0.00000 -0.00115 -0.00612 -0.00058 -0.00217 0.01898 0.00084 -0.00069 -0.00902 -0.01438 -0.01125 -0.01370 -0.00584 0.00004 -0.02118 0.00000 0.05870 0.02064 -0.00001 0.04896 -0.15245 0.00001 -0.03520 -0.00045 0.00563 -0.00001 -0.00083 0.00000 -0.04453 -0.00001 -0.03420 -0.11915 0.00000 0.00000 0.00000 -0.09711 -0.21921 0.00000 -0.06194 0.00018 0.47334 -0.69111 -0.12464 0.52288 0.22145 0.23280 -0.12148 -0.32210 0.00000 1.39432 1.57494 0.38203 0.00013 0.00001 0.33759 1.25620 -0.34994 -1.01738 0.12508 -0.00014 0.13944 0.54457 0.00017 0.00113 1.26475 0.68579 0.52904 -1.13766 -0.11456 0.00052 -0.70830 -2.00200 2.04601 -0.00234 -1.49374 0.00085 0.15060 0.00014 -0.59447 -0.00767 -1.44596 0.50910 -0.00176 -1.05615 -0.37290 0.41443 -0.73948 0.90511 -1.55870 -0.72795 0.96834 0.39392 0.42026 -0.93011 0.00890 -3.68490 -0.69947 0.00681 -2.13042 -1.27944 0.48438 -0.15172 0.00000 0.13554 0.07019 -0.31071 -0.12245 -0.11305 -0.10754 0.03997 0.00113 0.05600 -0.03132 -0.08477 -0.04102 -0.03612 -0.01230 -0.06404 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97506 1.00968 1.09668 0.93049 1.78238 1.80233 1.80228 0.22868 0.22690 0.22755 0.66662 0.92287 0.91501 0.55360 0.92393 0.95469 1.13278 0.85879 0.99399 0.93460 1.32157 0.92255 1.03590 0.41655 0.20378 0.36388 1.13280 0.85874 0.99724 0.93965 0.91991 1.32852 1.02522 0.18608 0.40576 0.35549 1.15984 0.83018 0.89860 0.77074 0.93247 1.14999 0.81630 -0.08980 0.25841 0.27046 1.15966 0.83047 0.89377 0.64967 0.97111 0.97078 0.96985 0.10557 0.10806 0.30808 1.16051 0.82951 0.96182 0.78026 1.02167 0.87351 0.78350 0.15963 0.19831 0.20455 1.17441 0.81388 0.76841 0.38660 0.86904 0.85978 0.83742 -0.08170 -0.10934 0.21602 1.17438 0.81401 0.76087 0.52949 0.90017 0.98244 0.73434 -0.04021 0.13707 0.18493 1.17433 0.81401 0.76561 0.36676 0.88580 0.89789 0.81138 -0.02988 0.05066 0.20030 1.17449 0.81394 0.75340 0.64261 0.79768 0.93964 0.80880 -0.09325 -0.05402 0.24974 1.17444 0.81405 0.77325 0.51109 0.89991 0.93868 0.74130 0.19237 0.12469 0.18662 1.17455 0.81372 0.78623 0.26979 0.91627 0.82015 0.80054 0.14345 0.19772 0.19583 0.49817 0.17802 0.50850 0.20085 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O N N N C C C C C C H H 0.013412 -0.184395 -0.149431 0.002799 0.032979 0.026732 0.265476 -0.177498 0.063148 -0.033025 -0.356419 -0.118250 0.323817 0.290656 0.00000 2.15846126e+00 -1.56629636e-01 -7.59901328e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4863 -0.3981 -0.0002 5.5007 -84.1010 -84.1089 -72.3918 3.7962 0.0008 -0.0016 -3.9004 -3.9083 7.8088 3.7962 0.0008 -0.0016 -34.6092 11.3567 -0.0025 3.4526 -2.7853 -0.0022 -33.1648 0.9655 -0.0010 0.0060 -2327.7872 -1038.0953 -70.3947 104.1521 -0.0032 50.3014 -0.0637 -0.0169 -0.0496 -551.9372 -383.0226 -164.0371 -0.0267 -0.0005 14.3982 0 -1003.7128388 6.803E-9 1.215E-4 -2.8998828,-2.905755,5.8056377,2.8223785,0.0006207,-0.0011556 C01 [X(C6H2Cl1N3O2)] 2.1584613 -0.1566296 -0.000076 @ -0.000153247 0.000017984 -0.000000138 -0.000014376 0.000020128 -0.000001315 -0.000012042 -0.000048238 -0.000001451 -0.000095936 -0.000060531 -0.000001528 0.000243517 0.000198452 0.000003173 -0.000193315 0.000080217 -0.000008486 0.000011181 -0.000232090 -0.000000890 -0.000272273 0.000327632 0.000000576 0.000312404 0.000063259 -0.000007321 0.000127520 -0.000222977 -0.000000314 -0.000078528 0.000018493 0.000001085 0.000085725 -0.000061329 0.000016450 0.000035040 -0.000123622 -0.000000078 0.000004330 0.000022624 0.000000237 181.53609999999992 AuxInfo=1/0/N:8,12,11,10,9,7,1,6,4,5,2,3/E:(11,12)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:14ClO1O1N2NN1C3C3C3C3C3C2HH/rB:;;;s2s3;;s5;s7;s4s7;s1s8;s4s10;s6s9;s8;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000284909 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53609999999992 0 1 AuxInfo=1/0/N:8,12,11,10,9,7,1,6,4,5,2,3/E:(11,12)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:14ClO1O1N2NN1C3C3C3C3C3C2HH/rB:;;;s2s3;;s5;s7;s4s7;s1s8;s4s10;s6s9;s8;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12173.inp" -scrdir="/scratch/" chk=000284909-Freq.chk nprocshared=4 mem=3GB #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 000284909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 14 14 14 12 12 12 12 12 12 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000341 0.000125 0.001705 0.000688 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.698966e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.6811952843 132 308 132 46 46 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:8,12,11,10,9,7,1,6,4,5,2,3/E:(11,12)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:14ClO1O1N2NN1C3C3C3C3C3C2HH/rB:;;;s2s3;;s5;s7;s4s7;s1s8;s4s10;s6s9;s8;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.304973 0.000000 6.410459 2.283980 0.000000 4.070173 4.812422 4.228482 0.000000 5.263620 1.289295 1.285325 3.812965 0.000000 7.200901 5.195299 3.194971 3.397235 3.913651 0.000000 4.083830 2.378935 2.379790 2.433502 1.493241 3.677653 0.000000 2.787258 2.733448 3.634163 2.838402 2.479627 4.991459 1.410165 0.000000 4.584507 3.691647 2.853624 1.376178 2.557135 2.633614 1.424842 2.459370 0.000000 1.802260 4.136840 4.786721 2.427091 3.762194 5.405633 2.408663 1.403855 2.783101 0.000000 2.792338 4.974265 4.996431 1.356245 4.258702 4.721391 2.765571 2.440891 2.357659 1.416448 0.000000 6.022709 4.328041 2.678682 2.375271 3.044453 1.194427 2.538999 3.810987 1.443068 4.223229 3.634412 0.000000 2.972873 2.364723 3.936589 3.930811 2.659199 5.845293 2.167860 1.092684 3.445724 2.196760 3.450271 4.700998 0.000000 2.947498 6.049193 6.062333 2.090667 5.352982 5.453965 3.859765 3.439819 3.331596 2.192797 1.094536 4.465870 4.372457 0.000000 C6H2ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53609999999992 AuxInfo=1/0/N:8,12,11,10,9,7,1,6,4,5,2,3/E:(11,12)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,8.1,9.2,11.1,12.1/rA:14ClO1O1N2NN1C3C3C3C3C3C2HH/rB:;;;s2s3;;s5;s7;s4s7;s1s8;s4s10;s6s9;s8;s11;/rC:;;;;;;;;;;;;;; 1.3764868 0.5487196 0.3923243 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= 3240 NPrTT= 16910 LenC2= 2959 LenP2D= 10515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.37D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1003.42330838245 -1003.23154454147 0.191763840987 -1003.63949944395 -0.407954902482 -1003.62499654255 0.014502901400 -1003.63138743196 -0.006390889410 -1003.70332296978 -0.071935537817 -1003.70361483313 -0.000291863358 -1003.71259109695 -0.008976263812 -1003.71285522378 -0.000264126830 -1003.71287416166 -0.000018937884 -1003.71287548287 -0.000001321209 -1003.71283448928 0.000040993593 -1003.71283446941 0.000000019862 -1003.71283441964 0.000000049774 -1003.71283458960 -0.000000169956 -1003.71283465067 -0.000000061072 -1003.71283465790 -0.000000007235 -1003.71283465854 -0.000000000641 -1003.71283465859 -0.000000000047 -1003.71283465860 -0.000000000010 -1003.71283465859 0.000000000010 -1003.71283466 21 1.000066023451e+03 -3.755719655779e+03 1.055259602384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 402653184 MDV= 364049508 LenX= 364049508 LenY= 364031643 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= 8778 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711798. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.79D-15 2.22D-09 XBig12= 5.20D+02 1.43D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.79D-15 2.22D-09 XBig12= 5.36D+02 6.78D+00. 42 vectors produced by pass 2 Test12= 8.79D-15 2.22D-09 XBig12= 2.39D+00 3.68D-01. 42 vectors produced by pass 3 Test12= 8.79D-15 2.22D-09 XBig12= 8.41D-03 2.02D-02. 42 vectors produced by pass 4 Test12= 8.79D-15 2.22D-09 XBig12= 2.73D-06 1.77D-04. 15 vectors produced by pass 5 Test12= 8.79D-15 2.22D-09 XBig12= 1.08D-09 5.46D-06. 2 vectors produced by pass 6 Test12= 8.79D-15 2.22D-09 XBig12= 3.08D-13 1.03D-07. 1 vectors produced by pass 7 Test12= 8.79D-15 2.22D-09 XBig12= 4.00D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 228 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.472 -14.940 110.085 0.001 -0.008 37.356 392.602 -80.923 274.086 0.008 -0.024 54.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT373.100S 2018-03-29T07:31:22.000+02:00 -100.75890 -18.84123 -18.83916 -14.25211 -14.07522 -14.04958 -10.04288 -10.03544 -10.03521 -10.01091 -9.99846 -9.98155 -9.23768 -7.06384 -7.04969 -7.04892 -1.15152 -0.99722 -0.94865 -0.86661 -0.85326 -0.82513 -0.76430 -0.71282 -0.65728 -0.60851 -0.57119 -0.53058 -0.51965 -0.51038 -0.48419 -0.47077 -0.43793 -0.43479 -0.42410 -0.37891 -0.33477 -0.33461 -0.32913 -0.32774 -0.32265 -0.30490 -0.29667 -0.28334 -0.27426 -0.26997 -0.18143 -0.14065 -0.10516 -0.06762 -0.04247 -0.02217 0.01874 0.05432 0.08779 0.09206 0.10128 0.11041 0.12090 0.15486 0.18090 0.19557 0.20590 0.22556 0.24626 0.25880 0.26053 0.27407 0.28279 0.29281 0.30884 0.32182 0.33917 0.34045 0.35016 0.36856 0.37441 0.39103 0.40192 0.43156 0.44523 0.48871 0.50153 0.50447 0.51564 0.55671 0.56357 0.58328 0.58576 0.62531 0.63360 0.63705 0.64529 0.65757 0.65798 0.67608 0.70604 0.71421 0.75541 0.79944 0.82166 0.85702 0.87593 0.89841 0.92948 0.97725 1.01546 1.04394 1.08284 1.18346 1.27847 1.33199 1.33520 1.40065 1.52728 1.71774 5.82232 5.85290 5.85438 8.77177 22.20240 22.42305 22.51735 22.55654 22.60565 22.66251 31.30291 31.44795 31.47768 41.41215 41.51601 217.67664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O N N N C C C C C C H H 0.013390 -0.184396 -0.149430 0.002799 0.032981 0.026737 0.265513 -0.177541 0.063141 -0.033005 -0.356429 -0.118258 0.323836 0.290660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N N C C C C C C 0.013390 -0.184396 -0.149430 0.002799 0.032981 0.026737 0.265513 0.146295 0.063141 -0.033005 -0.065769 -0.118258 0.00000 -2.16128424e+00 1.10030362e-01 -7.62697594e-05 1.65472030e+02 -1.49395889e+01 1.10085342e+02 6.95474156e-04 -8.44198367e-03 3.73557321e+01 0.0010 0.0026 0.0036 4.2052 7.4232 8.9699 30.7137 70.6202 147.8806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7044 70.6137 147.8790 155.2041 164.0922 242.6761 288.4145 342.6092 367.1917 426.9015 428.1050 438.5223 557.2889 579.8081 613.3220 662.6244 686.2580 740.9486 775.3178 856.2593 917.2437 947.4780 1030.5031 1089.9507 1193.4120 1194.2767 1222.6388 1312.2523 1346.7703 1382.5425 1419.7274 1527.9353 1560.4326 2191.0996 3163.1654 3189.6580 15.8083 10.3460 6.6037 14.6991 16.0715 7.9807 10.5606 17.2505 9.3330 7.6242 13.7369 6.3576 3.6972 9.1861 11.4696 8.5333 10.4388 10.1528 6.8727 9.8307 1.5159 1.3724 4.9828 2.4925 7.7295 2.9503 3.7111 4.5417 3.0843 7.6954 2.8271 9.3344 8.0008 12.6335 1.0936 1.0936 0.0088 0.0304 0.0851 0.2086 0.2550 0.2769 0.5176 1.1930 0.7414 0.8187 1.4833 0.7203 0.6765 1.8195 2.5420 2.2075 2.8965 3.2841 2.4341 4.2466 0.7514 0.7259 3.1176 1.7446 6.4861 2.4793 3.2685 4.6079 3.2961 8.6664 3.3573 12.8394 11.4782 35.7353 6.4472 6.5551 0.2304 1.0063 4.9405 2.5184 2.0956 0.1739 2.6043 2.5180 2.5111 0.0669 1.1191 2.6770 13.1569 1.4727 15.9094 18.2194 0.0051 26.7159 13.0451 23.7654 21.3068 7.7693 26.3220 32.4120 191.1995 1.5009 25.1240 5.7704 23.5136 47.5553 138.8749 37.8225 11.7280 5.5480 2.2765 13.6949 17 8 8 7 7 7 6 6 6 6 6 6 1 1 0.00 0.00 -0.06 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