Gaussian 09 GINC-KIMIK2020 CBGUSER 000181975 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.51500319999997 0 1 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFOC3C3C3C3C3C3HHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20472.inp" -scrdir="/scratch/" chk=000181975.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181975 1 2 3 4 5 6 7 8 9 10 11 12 13 35 19 16 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 5 6 6 7 7 8 8 9 5 4 13 5 6 7 8 10 9 11 9 12 1.7204 1.3333 1.3677 0.9882 1.4114 1.4048 1.3934 1.3953 1.091 1.399 1.0926 1.3992 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 4 4 4 8 5 5 9 6 6 9 1 1 7 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 7 8 8 112.9167 124.7608 115.5696 119.6695 119.2182 119.2863 121.4955 119.4436 119.2679 121.2885 117.5508 121.345 121.1041 119.6518 120.0846 120.2635 118.7818 119.0295 122.1887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 3 3 6 6 3 3 5 5 2 2 4 4 4 4 10 10 5 5 11 11 6 6 12 12 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 2 7 2 7 8 10 8 10 9 11 9 11 9 12 9 12 1 8 1 8 1 7 1 7 -0.0002 179.998 -0.0014 179.9956 -179.9995 -0.0026 -179.9971 0.0021 0.0012 -179.9996 179.9988 0.0014 0.0019 -179.9955 0.0007 179.9995 -179.9985 0.0003 -179.9992 0.0002 -0.0018 179.9976 179.9979 -0.0015 -0.0009 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 13 13 13 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= 2211 NPrTT= 11226 LenC2= 2075 LenP2D= 7609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.31D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01987 0.02027 0.02060 0.02085 0.02100 0.02110 0.02119 0.02121 0.02129 0.02143 0.14348 0.16000 0.16029 0.16298 0.18225 0.22600 0.24721 0.24993 0.25010 0.25746 0.30758 0.34535 0.34579 0.34716 0.41184 0.41813 0.44377 0.44891 0.45853 0.49163 0.50093 0.50342 0.54011 RFO step: Lambda=-5.66044300D-06. 1 2 0.00103691 0.00000080 0.00000064 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 3.44175 2.67842 2.64051 1.87468 2.67215 2.66729 2.64449 2.66845 2.06609 2.66285 2.06525 2.66609 2.06589 1.92630 2.13553 2.08734 2.06032 2.03611 2.09575 2.15133 2.10082 2.06979 2.11257 2.04461 2.10298 2.13560 2.08438 2.09835 2.10045 2.07278 2.08549 2.12492 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00044 0.00024 -0.00132 -0.00026 0.00006 -0.00003 0.00004 0.00030 -0.00003 0.00034 -0.00020 -0.00044 -0.00008 -0.00020 0.00020 -0.00025 0.00005 -0.00016 -0.00008 0.00024 -0.00021 0.00025 -0.00004 -0.00046 0.00040 0.00006 0.00006 -0.00003 -0.00003 -0.00013 -0.00019 0.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00079 0.00109 0.00013 0.00028 -0.00018 -0.00008 -0.00023 0.00013 -0.00004 -0.00013 -0.00017 -0.00044 -0.00009 0.00026 -0.00010 0.00040 -0.00030 -0.00067 -0.00013 0.00080 -0.00009 0.00027 -0.00018 -0.00096 0.00049 0.00047 -0.00020 0.00012 0.00008 -0.00037 -0.00037 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00128 0.00027 -0.00264 -0.00066 0.00025 0.00005 0.00033 0.00074 -0.00008 0.00095 -0.00056 -0.00078 -0.00019 -0.00140 0.00074 -0.00107 0.00033 -0.00058 -0.00026 0.00084 -0.00091 0.00129 -0.00038 -0.00158 0.00189 -0.00032 0.00037 -0.00015 -0.00023 -0.00033 -0.00061 0.00094 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00049 0.00136 -0.00251 -0.00039 0.00008 -0.00003 0.00010 0.00086 -0.00012 0.00082 -0.00073 -0.00122 -0.00029 -0.00114 0.00064 -0.00067 0.00003 -0.00125 -0.00039 0.00164 -0.00100 0.00156 -0.00056 -0.00253 0.00238 0.00015 0.00017 -0.00003 -0.00015 -0.00070 -0.00098 0.00169 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44126 2.67978 2.63801 1.87430 2.67222 2.66726 2.64459 2.66931 2.06597 2.66367 2.06453 2.66487 2.06560 1.92516 2.13617 2.08667 2.06035 2.03486 2.09536 2.15297 2.09982 2.07135 2.11201 2.04208 2.10536 2.13575 2.08455 2.09833 2.10031 2.07208 2.08450 2.12661 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001323 0.000243 0.003767 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.998167e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 5 6 6 7 7 8 8 9 5 4 13 5 6 7 8 10 9 11 9 12 1.8213 1.4174 1.3973 0.992 1.414 1.4115 1.3994 1.4121 1.0933 1.4091 1.0929 1.4108 1.0932 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 3 3 5 2 2 4 4 4 8 5 5 9 6 6 9 1 1 7 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 7 8 8 110.369 122.3567 119.5959 118.0474 116.6606 120.0775 123.262 120.3681 118.5904 121.0414 117.1474 120.4919 122.3607 119.4261 120.2267 120.3472 118.7615 119.4895 121.7489 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 13 13 3 3 6 6 3 3 5 5 2 2 4 4 4 4 10 10 5 5 11 11 6 6 12 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 2 7 2 7 8 10 8 10 9 11 9 11 9 12 9 12 1 8 1 8 1 7 1 0.0 179.9998 0.0002 -179.9998 180.0003 0.0003 179.9999 -0.0001 -0.0002 -180.0002 -180.0002 -0.0004 -0.0002 179.9996 0.0 179.9999 180.0001 -0.0001 180.0 0.0 0.0002 -179.9998 -179.9999 0.0 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.51500319999997 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFOC3C3C3C3C3C3HHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;/rC:;;;;;;;;;;;;; 0.000000 5.042538 0.000000 5.863363 2.842290 0.000000 4.498512 2.367879 1.367677 0.000000 3.971569 1.333291 2.462466 1.411395 0.000000 3.991662 3.645438 2.345757 1.404817 2.434842 0.000000 2.689800 2.353043 3.723631 2.447134 1.393400 2.834917 0.000000 2.693295 4.122599 3.631064 2.418174 2.789372 1.395327 2.449615 0.000000 1.720436 3.609221 4.143525 2.778112 2.387941 2.415858 1.399048 1.399179 0.000000 4.865343 4.523298 2.544189 2.159287 3.420110 1.091034 3.925816 2.172223 3.414651 0.000000 2.849901 2.624055 4.628706 3.442443 2.172395 3.927501 1.092614 3.439586 2.174970 5.018425 0.000000 2.840362 5.214551 4.504659 3.411100 3.881289 2.160330 3.433218 1.092008 2.165700 2.509385 4.333652 0.000000 6.360929 2.446422 0.988188 1.974741 2.569306 3.210157 3.951974 4.385218 4.656794 3.523572 4.692356 5.337801 0.000000 2.9761354 0.8723146 0.6745902 -9.96723 -9.93091 -9.92426 -9.92325 -9.19221 -7.01756 -7.00399 -7.00353 -1.16606 -1.00151 -0.83907 -0.78232 -0.70818 -0.67774 -0.59715 -0.57204 -0.53678 -0.49238 -0.47033 -0.43886 -0.43425 -0.41372 -0.38263 -0.37131 -0.36403 -0.35157 -0.34698 -0.31921 -0.27752 -0.27749 -0.24395 -0.20329 -0.05545 -0.03962 0.00452 0.02479 0.09063 0.09173 0.12147 0.13387 0.15472 0.16059 0.20089 0.21538 0.23134 0.25163 0.28373 0.31409 0.32098 0.32396 0.34383 0.35419 0.36538 0.37527 0.38773 0.39227 0.39611 0.40632 0.42557 0.45752 0.47428 0.50380 0.50595 0.56229 0.60133 0.61663 0.65254 0.66257 0.69349 0.70386 0.71735 0.78150 0.82243 0.86415 0.90035 0.91064 0.92947 0.94786 0.97854 1.01085 1.03769 1.07479 1.12407 1.17214 1.25467 1.39753 1.71366 1.92568 5.86690 5.89960 5.90281 8.83510 22.21247 22.48142 22.54297 22.59820 22.65513 22.75657 41.50437 52.97054 217.74926 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 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 -100.71091 -24.30879 -18.81162 -10.00491 -9.98696 -9.96723 -9.93091 -9.92426 -9.92325 -9.19221 -7.01756 -7.00399 -7.00353 -1.16606 -1.00151 -0.83907 -0.78232 -0.70818 -0.67774 -0.59715 -0.57204 -0.53678 -0.49238 -0.47033 -0.43886 -0.43425 -0.41372 -0.38263 -0.37131 -0.36403 -0.35157 -0.34698 -0.31921 -0.27752 -0.27749 -0.24395 -0.20329 -0.05545 -0.03962 0.00452 0.02479 0.09063 0.09173 0.12147 0.13387 0.15472 0.16059 0.20089 0.21538 0.23134 0.25163 0.28373 0.31409 0.32098 0.32396 0.34383 0.35419 0.36538 0.37527 0.38773 0.39227 0.39611 0.40632 0.42557 0.45752 0.47428 0.50380 0.50595 0.56229 0.60133 0.61663 0.65254 0.66257 0.69349 0.70386 0.71735 0.78150 0.82243 0.86415 0.90035 0.91064 0.92947 0.94786 0.97854 1.01085 1.03769 1.07479 1.12407 1.17214 1.25467 1.39753 1.71366 1.92568 5.86690 5.89960 5.90281 8.83510 22.21247 22.48142 22.54297 22.59820 22.65513 22.75657 41.50437 52.97054 217.74926 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00153 0.00000 -0.00001 0.00001 0.00006 0.02201 0.02037 -0.00233 0.01492 -0.00099 -0.01001 -0.00307 -0.00667 0.00169 0.00000 -0.00903 -0.00055 -0.00351 0.00000 -0.00005 0.00212 0.00000 0.00026 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00592 -0.00924 -0.00493 0.00000 -0.00023 0.00333 0.00472 -0.00069 -0.00550 0.00249 -0.00460 0.00000 0.00288 0.00000 0.00192 0.00000 -0.00342 -0.00386 0.00370 0.00000 0.00285 0.00203 0.00000 -0.00121 -0.00437 0.00447 0.00000 -0.01255 0.00280 -0.00133 0.00087 0.00162 -0.00109 0.00000 0.00000 0.00407 -0.00241 -0.00031 -0.00105 0.00791 0.00000 -0.00571 0.00486 0.00170 0.00144 0.00100 -0.00433 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0.38759 -0.11814 -1.63148 0.43235 0.00008 0.24997 -0.32492 -0.81548 0.89476 -0.06857 0.00709 -0.54322 -0.27715 -0.26800 -0.40767 -0.19703 0.44398 0.04658 0.00000 0.00557 0.00393 -0.05434 -0.00602 -0.03923 -0.01288 0.03325 -0.04779 0.02003 0.00174 0.00676 -0.01126 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74381 1.22405 0.97421 1.01020 1.08621 0.92687 1.78365 1.80294 1.80252 0.22820 0.22690 0.22760 0.68813 0.93048 0.91783 0.52943 0.93793 0.96634 1.13091 0.86137 1.02281 0.90843 1.29697 1.25017 1.40243 0.41545 0.39103 0.49596 1.13225 0.85948 0.94694 0.89004 0.99347 1.16349 1.31794 0.21661 0.37280 0.52156 1.17435 0.81410 0.77297 0.28622 0.78841 0.94219 0.84447 0.00151 0.06537 0.21154 1.17432 0.81404 0.77523 0.24478 0.86420 0.79975 0.89526 -0.02154 0.00718 0.20713 1.17433 0.81413 0.75360 0.51658 0.91679 0.93503 0.78487 0.00566 0.14268 0.24060 1.17429 0.81413 0.74779 0.52134 0.90005 0.94685 0.80532 0.02307 0.14559 0.23793 1.17435 0.81412 0.75199 0.50375 0.93272 0.91809 0.78134 0.06281 0.02553 0.22618 1.17433 0.81405 0.75232 0.59174 0.79956 0.95293 0.85711 -0.07113 -0.00310 0.25608 0.51024 0.22429 0.50615 0.21495 0.51248 0.23028 0.47850 0.14881 -1.1295 0.0272 -0.0001 1.1299 -57.3667 -55.2927 -59.9477 2.8208 0.0005 0.0007 0.1690 2.2430 -2.4120 2.8208 0.0005 0.0007 -100.7531 11.7467 -0.0027 -9.0986 -5.4784 -0.0025 -25.0495 -1.2925 0.0007 0.0013 -1279.8212 -409.8818 -61.3320 68.1341 0.0056 23.4895 -0.0117 -0.0019 -0.0193 -314.0627 -240.7837 -90.2347 -0.0053 -0.0021 11.9862 0 0 0 0 0 0 0 0 0 0 0 0 0 142.51500319999997 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFOC3C3C3C3C3C3HHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;/rC:;;;;;;;;;;;;; 0.000000 5.227263 0.000000 6.037349 2.799163 0.000000 4.640110 2.409772 1.397300 0.000000 4.077467 1.417360 2.463096 1.414038 0.000000 4.114914 3.698122 2.427507 1.411467 2.422533 0.000000 2.787915 2.440357 3.755807 2.475574 1.399404 2.846245 0.000000 2.799529 4.207182 3.721270 2.449787 2.790392 1.412081 2.463388 0.000000 1.821293 3.705362 4.216078 2.818821 2.396551 2.437619 1.409120 1.410836 0.000000 4.986109 4.566964 2.637128 2.159764 3.410701 1.093327 3.939457 2.186676 3.437055 0.000000 2.948369 2.679466 4.631164 3.458626 2.169056 3.938943 1.092886 3.463357 2.197405 5.032041 0.000000 2.930890 5.300398 4.602788 3.440489 3.883588 2.177933 3.449923 1.093222 2.178097 2.526229 4.365519 0.000000 6.457166 2.306781 0.992040 1.975234 2.513326 3.256704 3.909120 4.423987 4.660595 3.605251 4.607355 5.389925 0.000000 2.9623714 0.8193904 0.6418539 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= 103 103 103 104 104 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 2211 NPrTT= 11226 LenC2= 2070 LenP2D= 7547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.78D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -865.430890632868 -865.449285363612 -0.018394730744 -865.560269086185 -0.110983722574 -865.565622309169 -0.005353222984 -865.579383298400 -0.013760989231 -865.579859272817 -0.000475974417 -865.579903046176 -0.000043773359 -865.579911189731 -0.000008143556 -865.579912248969 -0.000001059238 -865.579929507562 -0.000017258593 -865.579929530669 -0.000000023107 -865.579929486495 0.000000044174 -865.579929609454 -0.000000122960 -865.579929612258 -0.000000002804 -865.579929612302 -0.000000000044 -865.579929612319 -0.000000000017 -865.579929612312 0.000000000008 -865.579929612 17 8.629892520279e+02 -3.014480266050e+03 8.009723269822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064388. IVT= 53556 IEndB= 53556 NGot= 939524096 MDV= 923387585 LenX= 923387585 LenY= 923375908 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44391901e-01 1.06999813e-02 -4.64380194e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 17 9 8 6 6 6 6 6 6 1 1 1 1 0.047729672 -0.009119482 -0.000001348 -0.044858126 -0.044285736 -0.000005069 -0.027060837 0.000207100 0.000000187 0.010613948 0.003910406 0.000000205 0.034621455 0.039316575 0.000001968 0.000582926 0.000451923 0.000000859 0.002069413 -0.001419312 -0.000001063 0.004803765 0.008958146 0.000000736 -0.025750814 0.003725216 0.000001463 -0.001759832 0.000353995 -0.000000052 -0.001773641 -0.000811805 0.000001751 0.001330482 0.000324832 0.000000146 -0.000548411 -0.001611857 0.000000218 0.047729672 0.016593504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.591062708332 -865.591116431481 -0.000053723149 -865.591112065361 0.000004366120 -865.591128421753 -0.000016356393 -865.591128547515 -0.000000125762 -865.591128617348 -0.000000069833 -865.591128619497 -0.000000002149 -865.591128619748 -0.000000000251 -865.591128619764 -0.000000000015 -865.591128619772 -0.000000000008 -865.591128620 10 8.624221773140e+02 -2.994345885722e+03 7.912294675263e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064388. IVT= 53556 IEndB= 53556 NGot= 939524096 MDV= 923387585 LenX= 923387585 LenY= 923375908 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= 5671 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 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 -100.712997 -24.303011 -18.815234 -10.011317 -9.996996 -9.982160 -9.943578 -9.937162 -9.935031 -9.191954 -7.017890 -7.003845 -7.003608 -1.129127 -0.994303 -0.826977 -0.776565 -0.712175 -0.685107 -0.594826 -0.572645 -0.530639 -0.485594 -0.466716 -0.434639 -0.421964 -0.418777 -0.378332 -0.367942 -0.365122 -0.351370 -0.340398 -0.325269 -0.279678 -0.279104 -0.251373 -0.214006 -0.064620 -0.051340 -0.032975 0.003385 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0.02530 0.01358 0.00238 -0.00294 -0.00078 -0.01618 0.00066 -0.00080 0.00702 0.00014 0.00028 0.00069 -0.00033 -0.00042 0.00308 -0.00051 0.00202 0.00189 0.00400 -0.00019 0.00000 -0.00078 -0.00664 -0.00142 -0.00809 -0.00567 0.00793 0.00485 0.00869 -0.00840 0.01053 -0.00543 -0.06681 0.04987 0.00000 0.05302 -0.02056 0.17322 0.00000 0.07110 0.00000 -0.04723 0.00000 0.01748 0.00000 0.00000 0.00000 0.00000 -0.22874 0.02064 -0.10397 0.00000 -0.73124 -0.47799 -0.37354 -0.25918 0.35885 -1.16042 -0.14955 0.00000 0.87663 -0.00001 0.00000 -0.14654 -1.90188 -1.55000 -1.34018 0.00001 -0.99938 0.62586 -0.81905 0.00003 -0.26703 -0.62680 -0.00001 0.69703 -0.38275 1.10401 0.22473 3.57537 -0.19618 0.00002 0.00001 -0.03592 -0.05558 1.00193 -0.24840 0.05603 -0.00001 0.66204 -0.28796 -1.39783 -0.68319 -1.69159 -0.19195 0.56395 -1.12775 2.68172 -1.43651 -3.25450 -0.48531 -0.26257 0.00000 0.10117 0.04049 -0.29457 -0.09710 -0.13435 -0.07205 0.01578 0.02930 0.07498 -0.05571 -0.02292 -0.05987 0.00000 -0.00005 0.00036 0.00013 0.00008 0.00010 0.00000 0.00002 -0.00019 -0.00001 0.00000 0.00000 0.00000 0.00781 0.12555 -0.02723 0.04112 0.02659 -0.07802 -0.06513 -0.11391 -0.16166 0.05367 0.03179 0.08084 0.00000 -0.01363 -0.04414 -0.02812 0.00000 0.09013 0.00000 -0.11149 0.00000 -0.00549 0.00000 0.00000 0.00000 0.00000 0.02385 0.11866 0.16962 0.00000 -0.01584 0.04507 -0.04725 0.01082 0.00658 0.05273 -0.02959 0.00000 0.04494 0.00000 0.00000 -0.08511 0.07396 -0.03808 -0.07080 0.00000 0.02789 0.00296 -0.05458 0.00000 -0.05897 0.08019 0.00000 -0.15913 0.10171 -0.00251 -0.02013 -0.03724 -0.07845 0.00000 0.00000 -0.39664 0.24180 -0.00295 0.51706 -0.29418 0.00001 -0.54505 -0.05156 -0.10060 -0.53431 -0.39046 -0.55777 0.13580 0.46500 0.14365 0.12595 -0.02898 -0.64403 0.13041 0.00000 0.00246 0.00130 0.00110 -0.00310 -0.00027 0.00787 -0.00258 0.00915 -0.00135 -0.03146 0.00533 0.00021 0.00002 -0.00008 0.00039 -0.00020 -0.00066 0.00023 0.00069 0.00032 0.00096 0.00067 -0.00011 0.00000 -0.00005 0.01325 0.00560 -0.00866 0.01056 0.00697 -0.02638 -0.02868 -0.04887 -0.09672 0.02933 0.00512 0.05395 0.00000 -0.00045 -0.06209 -0.00637 0.00000 0.02980 0.00000 -0.09054 0.00000 -0.01306 0.00000 0.00000 0.00000 0.00000 0.11478 0.67683 1.26217 0.00002 -0.37006 0.34529 -0.47110 -0.10935 -0.13235 0.60040 0.25880 0.00000 0.24420 0.00001 -0.00002 -0.52568 -0.01917 -0.17716 -0.15690 0.00001 -0.34278 -0.13092 -0.06649 0.00000 -0.34885 0.45160 0.00001 -0.09158 0.31291 -0.07417 0.09015 -0.29905 0.03886 0.00000 -0.00001 0.61039 -0.37178 -0.12840 -1.49746 0.69759 -0.00001 -0.02863 -0.48563 -0.33511 1.12676 -0.17209 -0.34085 -0.59970 -0.42279 -0.33007 -0.36366 -0.16046 0.40887 -0.00728 0.00000 0.00578 0.00906 -0.04738 -0.01027 -0.03412 -0.00940 0.03016 -0.04547 0.01537 -0.00445 0.00239 -0.00972 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22402 0.97459 1.01046 1.08853 0.93017 1.78221 1.80257 1.80269 0.22885 0.22725 0.22785 0.66261 0.92181 0.91679 0.56992 0.95326 0.98130 1.13099 0.86133 1.02502 0.92111 1.26488 1.24450 1.40445 0.43217 0.42102 0.50999 1.13231 0.85944 0.94946 0.89974 0.98594 1.15257 1.31590 0.23938 0.36020 0.52423 1.17439 0.81411 0.77228 0.30093 0.78404 0.93572 0.83463 0.00021 0.04253 0.20896 1.17445 0.81401 0.77370 0.31280 0.84019 0.78024 0.88893 -0.02330 -0.00694 0.21779 1.17435 0.81416 0.75312 0.52411 0.90569 0.93526 0.78486 0.00461 0.14368 0.24436 1.17432 0.81414 0.74993 0.52897 0.89073 0.95254 0.79830 0.02241 0.14009 0.23407 1.17438 0.81415 0.75363 0.51670 0.92404 0.91697 0.77497 0.06365 0.02682 0.22811 1.17447 0.81406 0.74756 0.63465 0.75751 0.93762 0.84682 -0.05221 -0.03663 0.25500 0.50866 0.22705 0.50432 0.21262 0.51047 0.22872 0.47578 0.14744 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F O C C C C C C H H H H -0.048730 -0.215461 -0.419156 0.132214 0.228116 -0.284193 -0.305493 -0.193414 -0.078833 0.264282 0.283064 0.260819 0.376786 0.00000 -3.28628001e-01 1.15973903e-01 6.24591495e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8353 0.2948 0.0000 0.8858 -59.5522 -55.0494 -60.2836 2.8895 0.0003 0.0005 -1.2572 3.2457 -1.9885 2.8895 0.0003 0.0005 -100.0930 13.3960 -0.0026 -9.3034 -5.5953 -0.0017 -26.0164 -1.1333 0.0011 0.0016 -1383.0522 -410.1437 -61.8126 76.1050 -0.0035 24.0890 -0.0135 -0.0088 -0.0206 -328.9187 -256.2369 -91.1317 -0.0066 -0.0043 12.5803 0 -865.5911286 7.315E-9 4.298E-4 -0.9346673,2.4130884,-1.4784211,2.1482946,0.0002191,0.0003956 C01 [X(C6H4Cl1F1O1)] -0.328628 0.1159739 0.0000062 @ -0.000433818 0.000088042 0.000000023 -0.000198689 -0.000149349 0.000000186 0.001117588 -0.000179792 -0.000000039 -0.001325019 -0.000156637 -0.000000296 0.000460000 0.000626919 0.000000143 -0.000645973 0.000310460 0.000000116 -0.000103591 -0.001184154 0.000000011 0.000619620 -0.000471441 -0.000000244 0.000078686 0.000749939 0.000000149 0.000155842 0.000020203 0.000000053 0.000085994 0.000237557 -0.000000165 -0.000040970 -0.000070030 0.000000061 0.000230329 0.000178284 0.000000003 142.51500319999997 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFOC3C3C3C3C3C3HHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000181975 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4ClFO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.51500319999997 0 1 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFOC3C3C3C3C3C3HHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21093.inp" -scrdir="/scratch/" chk=000181975-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 000181975 1 2 3 4 5 6 7 8 9 10 11 12 13 35 19 16 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 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 (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| 0.001298 0.000428 0.003380 0.001600 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.755946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.1031368956 106 244 106 37 37 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 142.51500319999997 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFOC3C3C3C3C3C3HHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;/rC:;;;;;;;;;;;;; 0.000000 5.227263 0.000000 6.037349 2.799163 0.000000 4.640109 2.409772 1.397300 0.000000 4.077466 1.417361 2.463095 1.414038 0.000000 4.114913 3.698122 2.427507 1.411467 2.422533 0.000000 2.787915 2.440357 3.755807 2.475573 1.399404 2.846244 0.000000 2.799529 4.207182 3.721270 2.449787 2.790391 1.412081 2.463388 0.000000 1.821293 3.705362 4.216078 2.818821 2.396551 2.437619 1.409120 1.410837 0.000000 4.986109 4.566965 2.637128 2.159764 3.410700 1.093327 3.939456 2.186676 3.437056 0.000000 2.948368 2.679467 4.631164 3.458625 2.169056 3.938943 1.092886 3.463357 2.197404 5.032041 0.000000 2.930890 5.300399 4.602788 3.440488 3.883587 2.177933 3.449922 1.093222 2.178097 2.526229 4.365519 0.000000 6.457165 2.306781 0.992039 1.975234 2.513325 3.256704 3.909120 4.423987 4.660595 3.605251 4.607355 5.389924 0.000000 C6H4ClFO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 142.51500319999997 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFOC3C3C3C3C3C3HHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;/rC:;;;;;;;;;;;;; 2.9623716 0.8193905 0.6418540 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= 2211 NPrTT= 11226 LenC2= 2070 LenP2D= 7547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.78D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -865.456530078536 -865.466983870633 -0.010453792097 -865.572992004989 -0.106008134357 -865.578087667905 -0.005095662915 -865.590638772727 -0.012551104823 -865.591024646880 -0.000385874152 -865.591076970314 -0.000052323434 -865.591084755336 -0.000007785022 -865.591086094139 -0.000001338803 -865.591112000067 -0.000025905928 -865.591112010866 -0.000000010800 -865.591112007919 0.000000002947 -865.591112122178 -0.000000114258 -865.591112126299 -0.000000004122 -865.591112126414 -0.000000000115 -865.591112126451 -0.000000000037 -865.591112126453 -0.000000000002 -865.591112126 17 8.624222371344e+02 -2.994346035770e+03 7.912295496136e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064560. IVT= 53728 IEndB= 53728 NGot= 939524096 MDV= 923387413 LenX= 923387413 LenY= 923375736 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= 5671 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17051133. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.08D-15 2.38D-09 XBig12= 2.49D+02 1.02D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.08D-15 2.38D-09 XBig12= 4.87D+01 1.22D+00. 39 vectors produced by pass 2 Test12= 6.08D-15 2.38D-09 XBig12= 5.43D-01 1.81D-01. 39 vectors produced by pass 3 Test12= 6.08D-15 2.38D-09 XBig12= 1.16D-03 6.14D-03. 35 vectors produced by pass 4 Test12= 6.08D-15 2.38D-09 XBig12= 1.39D-07 5.81D-05. 8 vectors produced by pass 5 Test12= 6.08D-15 2.38D-09 XBig12= 2.16D-11 5.86D-07. 2 vectors produced by pass 6 Test12= 6.08D-15 2.38D-09 XBig12= 4.92D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 201 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.233 -2.199 77.533 0.001 0.005 29.883 227.637 -3.680 161.128 0.002 0.012 41.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT242.900S 2017-09-18T21:22:24.000+02:00 -100.71300 -24.30301 -18.81523 -10.01131 -9.99699 -9.98216 -9.94358 -9.93716 -9.93503 -9.19196 -7.01789 -7.00385 -7.00361 -1.12913 -0.99430 -0.82698 -0.77656 -0.71217 -0.68511 -0.59482 -0.57264 -0.53064 -0.48559 -0.46671 -0.43464 -0.42196 -0.41878 -0.37833 -0.36794 -0.36512 -0.35137 -0.34040 -0.32527 -0.27968 -0.27910 -0.25137 -0.21401 -0.06462 -0.05134 -0.03297 0.00338 0.06551 0.07969 0.11022 0.12845 0.13843 0.14812 0.18789 0.20367 0.22341 0.24914 0.27603 0.31138 0.32069 0.32214 0.33698 0.33781 0.35429 0.37162 0.37596 0.38297 0.39262 0.39288 0.42162 0.45173 0.47172 0.49746 0.50352 0.55510 0.59136 0.59981 0.64284 0.66221 0.68916 0.70231 0.71211 0.77356 0.82568 0.85611 0.88950 0.90110 0.92163 0.94234 0.97727 1.00316 1.03030 1.06279 1.12461 1.16412 1.24870 1.38435 1.70172 1.90177 5.86544 5.89753 5.89862 8.78537 22.20055 22.47062 22.53342 22.58578 22.63575 22.73618 41.49694 52.95998 217.68576 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F O C C C C C C H H H H -0.048730 -0.215466 -0.419158 0.132225 0.228111 -0.284174 -0.305469 -0.193409 -0.078856 0.264274 0.283055 0.260817 0.376780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl F O C C C C C C -0.048730 -0.215466 -0.042379 0.132225 0.228111 -0.019900 -0.022414 0.067408 -0.078856 0.00000 -3.32460470e-01 1.04511572e-01 6.10842625e-06 1.14232897e+02 -2.19910772e+00 7.75334044e+01 9.35330586e-04 4.74994997e-03 2.98834605e+01 -7.5224 -0.0029 -0.0029 -0.0023 8.4242 9.1513 122.0109 209.1635 222.0002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 122.0100 209.1631 222.0002 268.9451 327.8178 356.1741 425.5240 439.1044 440.5586 549.6126 557.1462 629.2726 679.4088 752.4816 808.3609 844.8455 854.6741 934.9102 1056.4271 1083.9043 1158.4243 1169.7988 1232.3781 1304.9947 1392.0553 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