Gaussian 09 GINC-KIMIK2027 CBGUSER 000219920 EM64L-G09RevD.01 27-Nov-2017 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 172.97629999999998 0 1 AuxInfo=1/0/N:8,7,5,6,10,9,1,2,4,3/E:(7,8)/CRV:6.3,10.1/rA:21ClClO1NCCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s3s4;s1s2s9;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13333.inp" -scrdir="/scratch/" chk=000219920.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 000219920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 9 6 9 17 6 7 11 12 13 14 8 15 16 18 19 20 10 21 1.7704 1.7529 1.2133 1.4871 1.3905 1.0174 1.5343 1.534 1.109 1.1091 1.1131 1.1185 1.5267 1.1081 1.1073 1.0965 1.0962 1.0962 1.5411 1.1192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 6 6 6 7 7 11 4 4 4 5 5 13 5 5 5 8 8 15 7 7 7 18 18 19 3 3 4 1 1 1 2 2 9 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 17 17 7 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 18 19 20 19 20 20 4 10 10 2 9 21 9 21 21 119.7183 115.4918 121.6417 112.9163 110.0542 108.7716 110.0608 109.6843 105.0467 112.3173 107.7014 108.8816 111.1149 109.8138 106.8254 111.5129 109.9485 110.1352 109.6472 109.4579 105.987 111.695 111.2175 111.7528 107.3123 107.2927 107.3226 123.3202 121.5426 114.8565 107.8659 110.5906 108.844 109.1648 109.2948 111.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 17 17 17 6 6 17 17 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 15 15 15 16 16 16 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 5 13 14 5 13 14 3 10 3 10 4 13 14 4 13 14 4 13 14 8 15 16 8 15 16 8 15 16 18 19 20 18 19 20 18 19 20 1 2 21 1 2 21 102.0674 -135.2643 -19.7787 -58.2152 64.4531 179.9387 10.4127 -175.599 169.453 -16.5587 73.6476 -47.0727 -165.0387 -49.7723 -170.4925 71.5415 -164.3518 74.928 -43.0381 177.7713 55.932 -60.5007 -58.8125 179.3481 62.9154 56.2852 -65.5541 178.0132 59.8226 179.6909 -60.3886 -178.1641 -58.2958 61.6248 -62.2967 57.5716 177.4921 -135.4107 -16.8868 103.6617 50.4833 169.0072 -70.4444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3706 LenP2D= 12156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.77D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00175 0.00315 0.00324 0.00409 0.00962 0.01909 0.03402 0.03556 0.03799 0.04087 0.04756 0.04836 0.05287 0.05500 0.05566 0.07298 0.08279 0.08508 0.09398 0.10156 0.12159 0.12319 0.12710 0.14298 0.15500 0.15994 0.16011 0.16030 0.18457 0.21365 0.21675 0.21933 0.22158 0.22688 0.24100 0.25095 0.28365 0.28825 0.29134 0.29340 0.29806 0.31706 0.31844 0.32245 0.32696 0.32713 0.32812 0.32905 0.34045 0.34088 0.34116 0.34183 0.35046 0.44887 0.47455 0.93090 RFO step: Lambda=-4.97111890D-08. 1 2 3 0.00251609 0.00000317 0.00000000 0.00000241 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.56183 3.54534 2.39689 2.78900 2.58551 1.93269 2.92404 2.91984 2.09229 2.09561 2.09084 2.08600 2.91784 2.09769 2.09515 2.08997 2.08846 2.09054 2.90395 2.07015 2.12836 2.08668 2.06801 1.98793 1.89991 1.88072 1.91874 1.91022 1.86181 1.97135 1.88748 1.86946 1.92355 1.91804 1.89154 1.96250 1.90836 1.91123 1.91060 1.90528 1.86322 1.93566 1.94524 1.93732 1.88161 1.87922 1.88216 2.18699 2.06061 2.03523 1.91547 1.97437 1.86669 1.91228 1.86101 1.93024 1.63413 -2.51543 -0.48006 -1.48969 0.64394 2.67930 0.05288 -3.05947 -3.10630 0.06453 1.09187 -1.02142 -3.10491 -1.05584 3.11406 1.03057 -3.06863 1.10127 -0.98221 3.09878 0.97272 -1.06310 -1.04700 3.11013 1.07431 0.99252 -1.13354 3.11382 1.04546 -3.14117 -1.04281 -3.11294 -1.01639 1.08198 -1.07923 1.01732 3.11568 2.45516 -1.68480 0.36172 -0.71348 1.42975 -2.80692 0.00005 -0.00012 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00010 -0.00031 0.00012 0.00010 -0.00006 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00023 -0.00017 -0.00001 -0.00008 0.00009 -0.00002 0.00005 -0.00003 -0.00008 -0.00003 0.00003 0.00011 -0.00006 0.00003 0.00000 -0.00001 -0.00005 0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00005 -0.00002 0.00007 -0.00001 -0.00015 -0.00014 0.00015 0.00009 -0.00292 -0.00285 -0.00281 -0.00311 -0.00305 -0.00301 0.00008 0.00018 0.00027 0.00037 0.00004 0.00006 -0.00001 0.00014 0.00015 0.00008 0.00017 0.00018 0.00011 0.00039 0.00037 0.00042 0.00026 0.00023 0.00029 0.00024 0.00021 0.00027 -0.00023 -0.00022 -0.00020 -0.00022 -0.00022 -0.00019 -0.00020 -0.00019 -0.00017 0.00091 0.00089 0.00104 0.00082 0.00080 0.00095 0.00023 -0.00030 -0.00001 -0.00005 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00010 0.00001 0.00009 -0.00004 -0.00002 0.00000 0.00003 0.00003 0.00001 -0.00006 -0.00014 0.00017 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00009 0.00004 0.00005 0.00001 -0.00009 -0.00012 0.00020 0.00012 -0.00013 -0.00097 -0.00108 -0.00104 -0.00090 -0.00101 -0.00097 0.00006 0.00015 -0.00001 0.00008 -0.00027 -0.00006 -0.00009 -0.00026 -0.00005 -0.00009 -0.00026 -0.00005 -0.00009 0.00010 0.00012 0.00012 0.00007 0.00008 0.00008 0.00012 0.00013 0.00013 -0.00001 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 0.00000 -0.00002 -0.00002 -0.00040 -0.00030 -0.00010 -0.00049 -0.00039 -0.00019 0.00033 -0.00061 0.00011 0.00005 -0.00006 0.00002 -0.00006 -0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00016 0.00025 -0.00008 -0.00005 -0.00011 0.00009 0.00001 0.00008 -0.00002 -0.00014 -0.00018 0.00020 0.00013 -0.00007 0.00005 -0.00003 0.00000 -0.00007 0.00003 0.00009 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00008 -0.00009 -0.00027 0.00006 0.00027 -0.00003 -0.00388 -0.00393 -0.00385 -0.00401 -0.00406 -0.00398 0.00013 0.00033 0.00026 0.00046 -0.00023 0.00000 -0.00011 -0.00012 0.00010 0.00000 -0.00010 0.00013 0.00003 0.00049 0.00048 0.00054 0.00033 0.00031 0.00037 0.00036 0.00034 0.00040 -0.00024 -0.00026 -0.00024 -0.00024 -0.00026 -0.00024 -0.00019 -0.00021 -0.00019 0.00051 0.00060 0.00094 0.00033 0.00042 0.00076 3.56216 3.54473 2.39699 2.78905 2.58545 1.93271 2.92399 2.91983 2.09228 2.09561 2.09079 2.08604 2.91782 2.09769 2.09515 2.08998 2.08846 2.09055 2.90401 2.07014 2.12820 2.08692 2.06793 1.98787 1.89980 1.88081 1.91875 1.91030 1.86179 1.97121 1.88731 1.86967 1.92368 1.91798 1.89159 1.96247 1.90836 1.91116 1.91063 1.90537 1.86320 1.93564 1.94523 1.93735 1.88161 1.87921 1.88216 2.18697 2.06060 2.03526 1.91555 1.97428 1.86643 1.91233 1.86128 1.93021 1.63025 -2.51936 -0.48392 -1.49370 0.63988 2.67532 0.05301 -3.05914 -3.10604 0.06499 1.09164 -1.02142 -3.10501 -1.05596 3.11416 1.03057 -3.06872 1.10140 -0.98219 3.09928 0.97321 -1.06256 -1.04668 3.11044 1.07468 0.99287 -1.13320 3.11422 1.04522 -3.14143 -1.04304 -3.11318 -1.01665 1.08174 -1.07943 1.01710 3.11549 2.45567 -1.68420 0.36266 -0.71315 1.43017 -2.80616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000016 0.006854 0.002517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.615706e-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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 9 6 9 17 6 7 11 12 13 14 8 15 16 18 19 20 10 21 1.8848 1.8761 1.2684 1.4759 1.3682 1.0227 1.5473 1.5451 1.1072 1.109 1.1064 1.1039 1.5441 1.11 1.1087 1.106 1.1052 1.1063 1.5367 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 6 6 6 7 7 11 4 4 4 5 5 13 5 5 5 8 8 15 7 7 7 18 18 19 3 3 4 1 1 1 2 2 9 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 17 17 7 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 18 19 20 19 20 20 4 10 10 2 9 21 9 21 21 121.9463 119.5577 118.4884 113.8998 108.8566 107.7575 109.9357 109.4476 106.6739 112.9499 108.1448 107.1123 110.2113 109.8959 108.3773 112.4428 109.341 109.5055 109.4695 109.1646 106.7544 110.905 111.4542 111.0003 107.8084 107.6711 107.8396 125.3054 118.0641 116.6103 109.7483 113.1231 106.9535 109.5653 106.6281 110.5947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 17 17 17 6 6 17 17 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 15 15 15 16 16 16 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 5 13 14 5 13 14 3 10 3 10 4 13 14 4 13 14 4 13 14 8 15 16 8 15 16 8 15 16 18 19 20 18 19 20 18 19 20 1 2 21 1 2 93.629 -144.1232 -27.5056 -85.3529 36.8949 153.5125 3.0298 -175.2948 -177.9778 3.6975 62.5594 -58.5229 -177.898 -60.4951 178.4225 59.0474 -175.8193 63.0983 -56.2767 177.5472 55.733 -60.911 -59.9887 178.1971 61.5531 56.8671 -64.947 178.409 59.9006 -179.9759 -59.7484 -178.3583 -58.2349 61.9927 -61.8355 58.288 178.5155 140.6701 -96.5318 20.7248 -40.8793 81.9188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.97629999999998 AuxInfo=1/0/N:8,7,5,6,10,9,1,2,4,3/E:(7,8)/CRV:6.3,10.1/rA:21ClClO1NCCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s3s4;s1s2s9;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848006 0.000000 3.753492 2.846702 0.000000 3.038171 3.966154 2.293326 0.000000 4.745775 5.875729 3.749182 2.509665 0.000000 4.400764 5.157712 2.815655 1.487083 1.534323 0.000000 4.942732 6.706501 4.964520 3.172485 1.534007 2.557399 0.000000 5.873536 7.722845 6.099232 4.548671 2.530122 3.907557 1.526670 0.000000 2.725551 2.687228 1.213347 1.390518 3.435419 2.489002 4.350999 5.575800 0.000000 1.770443 1.752862 2.409077 2.471868 4.684664 3.863691 5.308201 6.475196 1.541113 0.000000 4.324141 5.350555 3.492046 2.696964 1.108991 2.179670 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22402 0.97407 1.01176 1.08646 0.91405 1.80055 1.78478 1.80316 0.22740 0.22866 0.22708 0.89613 0.69652 0.93104 0.89555 0.54779 0.94200 0.74384 1.22402 0.97420 1.01137 1.09198 0.90538 1.79181 1.80332 1.79319 0.22801 0.22696 0.22778 0.78683 0.93428 0.80616 0.68970 0.93745 0.70105 1.13246 0.85922 0.97502 0.83335 1.27799 1.08014 1.05024 0.41784 0.29294 0.27356 1.15919 0.83116 0.82654 0.70783 0.96945 1.05498 1.07603 0.13834 0.28707 0.30841 1.17429 0.81424 0.72689 0.60328 0.88922 0.89159 0.88364 0.10407 0.12734 0.12943 1.17433 0.81426 0.73021 0.65078 0.81346 0.88134 0.93153 0.07064 0.12942 0.19267 1.17429 0.81430 0.72613 0.59221 0.88422 0.89408 0.88406 0.10783 0.11894 0.14727 1.17422 0.81435 0.72615 0.67749 0.89830 0.91224 0.91032 0.17666 0.20206 0.20404 1.17447 0.81423 0.79137 0.15722 0.86357 0.83818 0.81511 0.02947 0.07053 0.08069 1.17440 0.81386 0.71786 0.95642 0.86667 0.80274 0.93098 0.16075 0.10933 0.27000 0.51044 0.26876 0.51155 0.28623 0.51139 0.27735 0.50234 0.23964 0.51423 0.28649 0.51648 0.29832 0.49470 0.20021 0.51393 0.26778 0.51478 0.26405 0.51406 0.27107 0.49652 0.16610 -3.1832 0.5574 -2.8622 4.3169 -75.6110 -78.7463 -74.0780 1.8790 -4.7128 2.5558 0.5341 -2.6012 2.0671 1.8790 -4.7128 2.5558 -87.5341 -48.4227 6.8803 -37.0436 -20.6322 -7.1290 -23.2817 -13.5206 1.3357 6.4036 -2948.7913 -660.5408 -261.3813 -61.1237 -61.2037 -57.5126 53.7809 -48.7590 53.0929 -616.4967 -515.8003 -158.9728 23.2628 -17.0516 -16.7283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.97629999999998 AuxInfo=1/0/N:8,7,5,6,10,9,1,2,4,3/E:(7,8)/CRV:6.3,10.1/rA:21ClClO1NCCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s3s4;s1s2s9;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076049 0.000000 3.939100 3.529150 0.000000 3.105676 3.424870 2.342351 0.000000 5.546013 4.912730 3.659493 2.520595 0.000000 4.528049 4.686423 2.890957 1.475877 1.547337 0.000000 5.680860 4.966921 4.760029 3.103070 1.545112 2.592073 0.000000 7.044732 5.837713 5.869827 4.536392 2.567690 3.962020 1.544053 0.000000 2.861642 2.795031 1.268377 1.368193 3.383082 2.487382 4.151331 5.416675 0.000000 1.884839 1.876112 2.409191 2.473241 4.657320 3.864810 5.085191 6.298243 1.536704 0.000000 5.648362 4.473390 3.249147 2.774156 1.107190 2.174289 2.186284 2.818627 3.204169 4.427351 0.000000 6.531534 5.992110 4.363507 3.447046 1.108950 2.161180 2.181309 2.787063 4.286754 5.659436 1.777702 0.000000 4.791728 5.458016 3.829239 2.102251 2.191205 1.106427 2.841269 4.261987 3.302324 4.539414 3.095674 2.518748 0.000000 4.944460 5.127765 2.504722 2.086976 2.185246 1.103861 3.535642 4.749034 2.581058 4.095805 2.501742 2.467518 1.792430 0.000000 5.861994 5.671859 5.374090 3.421747 2.180748 2.807045 1.110049 2.181481 4.667845 5.590817 3.099191 2.543678 2.603578 3.807267 0.000000 4.911197 4.058565 4.542417 2.789628 2.181878 2.849328 1.108708 2.176536 3.735812 4.379252 2.529085 3.096690 3.203027 3.855255 1.780730 0.000000 2.653482 3.372020 3.231471 1.022735 3.048276 2.171038 3.141027 4.615192 2.062236 2.589296 3.440422 4.010402 2.409610 2.983032 3.275214 2.604018 0.000000 7.168480 5.507921 5.676404 4.728230 2.832053 4.290915 2.196796 1.105965 5.357136 6.176574 2.631989 3.142483 4.829578 4.951684 3.107148 2.538696 4.923183 0.000000 7.396640 6.209964 6.722662 5.197485 3.532336 4.786798 2.203127 1.105165 6.129487 6.834453 3.831966 3.806456 4.960460 5.674882 2.528680 2.523642 5.077667 1.786667 0.000000 7.857638 6.791204 6.366614 5.132040 2.832445 4.266542 2.198230 1.106265 6.049913 7.093924 3.185180 2.597254 4.457879 4.917640 2.546607 3.104270 5.314655 1.785993 1.787264 0.000000 2.440667 2.428191 2.549804 3.367972 5.488707 4.650957 6.069390 7.239728 2.178494 1.095476 5.148203 6.429941 5.364507 4.663589 6.612065 5.410358 3.614588 7.034032 7.827143 8.002053 0.000000 1.2270282 0.4682734 0.4334596 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= 133 133 133 133 133 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3736 LenP2D= 12191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.96D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1284.43096852804 -1284.07851242921 0.352456098832 -1284.53891709343 -0.460404664221 -1284.53054574730 0.008371346131 -1284.64350207097 -0.112956323669 -1284.67610602513 -0.032603954162 -1284.67812375563 -0.002017730499 -1284.67818520467 -0.000061449036 -1284.67818784840 -0.000002643733 -1284.67825068864 -0.000062840242 -1284.67825071289 -0.000000024252 -1284.67825059625 0.000000116642 -1284.67825091605 -0.000000319793 -1284.67825092642 -0.000000010372 -1284.67825092658 -0.000000000167 -1284.67825092661 -0.000000000021 -1284.67825092660 0.000000000006 -1284.67825093 17 1.280878042760e+03 -4.460246760385e+03 1.182928884454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25236666e+00 2.19291761e-01 -1.12608158e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021190151 0.045498131 -0.014515163 0.039592932 -0.005212298 0.026766462 0.010139189 -0.045957588 0.050582792 -0.004684673 -0.005764554 0.009128389 -0.001486459 -0.002200646 0.003367468 0.007293957 -0.011843162 -0.000218201 -0.000508554 -0.000162155 -0.001560566 -0.003750302 0.005314719 -0.001644334 -0.020215378 0.029438537 -0.051430006 -0.003530467 -0.029236019 -0.023409563 0.001519002 -0.000525247 -0.001510992 -0.001096989 -0.000601377 -0.002311636 -0.000982544 0.002034900 0.003161786 0.002209567 0.009018479 -0.006680372 0.000062111 -0.001509296 0.000091587 0.001164626 0.001833741 -0.000353751 0.004113278 0.004275511 -0.002921161 0.003434937 0.003021226 0.004261643 -0.003549360 0.004026960 -0.003479039 -0.003417117 -0.005058713 0.002442497 -0.005117604 0.003608850 0.010232161 0.051430006 0.015948307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.70092646797 -1284.70098648076 -0.000060012788 -1284.70098575017 0.000000730582 -1284.70098674494 -0.000000994763 -1284.70098684553 -0.000000100589 -1284.70098685862 -0.000000013094 -1284.70098685872 -0.000000000104 -1284.70098685875 -0.000000000027 -1284.70098685878 -0.000000000027 -1284.70098686 9 1.280307502439e+03 -4.441144677438e+03 1.173680443346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -100.722804 -100.719417 -18.759771 -14.048710 -10.032381 -10.029610 -9.946921 -9.903708 -9.901952 -9.888261 -9.201441 -9.197934 -7.027318 -7.024279 -7.013552 -7.013356 -7.010019 -7.009422 -0.972526 -0.869423 -0.823851 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5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74386 1.22399 0.97448 1.01179 1.08837 0.92180 1.80240 1.80230 1.78216 0.22765 0.22744 0.22934 0.91508 0.91651 0.65669 0.97113 0.95528 0.55090 0.74386 1.22399 0.97454 1.01172 1.09100 0.92041 1.80268 1.78584 1.79819 0.22754 0.22905 0.22786 0.92023 0.70366 0.86328 0.95672 0.63093 0.86078 1.13255 0.85915 0.97759 0.86148 1.26450 1.06177 1.03927 0.43377 0.31886 0.29221 1.15916 0.83120 0.82801 0.68573 0.98380 1.07228 1.05594 0.13754 0.30403 0.25642 1.17431 0.81426 0.72739 0.60660 0.88678 0.87866 0.88949 0.10790 0.09668 0.14932 1.17433 0.81426 0.73305 0.64191 0.81029 0.88404 0.93779 0.06842 0.13978 0.19320 1.17430 0.81432 0.72504 0.60223 0.88900 0.87712 0.88600 0.13058 0.10545 0.14787 1.17426 0.81437 0.72498 0.68743 0.89107 0.91059 0.89928 0.17679 0.20946 0.19525 1.17452 0.81427 0.79200 0.17964 0.85540 0.81970 0.82041 0.03284 0.05909 0.08670 1.17474 0.81368 0.73327 0.97372 0.97919 0.76952 0.72078 0.26390 0.13151 0.13411 0.51139 0.26326 0.51171 0.28758 0.51378 0.27098 0.50891 0.23245 0.51382 0.29668 0.51407 0.27972 0.48910 0.18703 0.51024 0.27342 0.51096 0.27055 0.51048 0.28064 0.50231 0.13939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N C C C C C C H H H H H H H H H H H -0.001154 0.027723 -0.241163 -0.314106 -0.331396 -0.397063 -0.351914 -0.683474 0.365428 -0.694435 0.225355 0.200715 0.215239 0.258643 0.189496 0.206210 0.323868 0.216341 0.218497 0.208888 0.358303 0.00000 -1.03333026e+00 4.23870653e-02 -7.29723099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6265 0.1077 -1.8548 3.2172 -72.0446 -78.8436 -76.7405 1.4512 0.9952 3.2800 3.8317 -2.9674 -0.8643 1.4512 0.9952 3.2800 -33.0705 -55.3727 73.4632 -25.8124 -25.7671 28.8335 -22.2531 -15.8906 22.7949 4.5771 -2340.3488 -705.8894 -583.4298 -90.4186 236.7801 -81.9606 21.5099 219.9835 12.9641 -530.6286 -520.1666 -223.8360 9.4575 71.3146 -24.3374 0 -1284.7009869 5.868E-9 3.442E-5 2.8487476,-2.20617,-0.6425776,1.0789144,0.7399409,2.4385671 C01 [X(C6H11Cl2N1O1)] -1.0333303 0.0423871 -0.7297231 @ 0.000009824 -0.000007762 -0.000045429 0.000027848 -0.000105167 -0.000047008 -0.000012222 -0.000020764 0.000025311 -0.000018381 0.000012227 0.000003320 0.000004746 -0.000006347 -0.000008676 -0.000007419 0.000003861 0.000004471 0.000000121 0.000007929 -0.000004524 -0.000001439 -0.000001482 -0.000002245 0.000020537 -0.000031759 -0.000043295 -0.000036806 0.000163082 0.000154828 -0.000001581 -0.000003606 -0.000002994 -0.000004314 0.000001787 -0.000006491 0.000006117 0.000007820 -0.000005178 -0.000004051 -0.000007990 -0.000006739 0.000003700 0.000004478 -0.000001423 0.000002803 0.000001753 -0.000000761 0.000010983 0.000002854 -0.000001734 -0.000000731 -0.000003511 0.000001034 0.000003006 0.000002206 0.000001429 -0.000002273 0.000001946 -0.000005247 -0.000000469 -0.000021553 -0.000008647 172.97629999999998 AuxInfo=1/0/N:8,7,5,6,10,9,1,2,4,3/E:(7,8)/CRV:6.3,10.1/rA:21ClClO1NCCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s3s4;s1s2s9;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000219920 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.97629999999998 0 1 AuxInfo=1/0/N:8,7,5,6,10,9,1,2,4,3/E:(7,8)/CRV:6.3,10.1/rA:21ClClO1NCCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s3s4;s1s2s9;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24298.inp" -scrdir="/scratch/" chk=000219920-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 000219920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 0 0 0 0 0 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 (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| 0.000399 0.000109 0.090830 0.035594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.629496e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.4557548888 138 308 138 48 48 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 21 21 21 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 0 172.97629999999998 AuxInfo=1/0/N:8,7,5,6,10,9,1,2,4,3/E:(7,8)/CRV:6.3,10.1/rA:21ClClO1NCCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s3s4;s1s2s9;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076050 0.000000 3.939100 3.529149 0.000000 3.105676 3.424870 2.342351 0.000000 5.546013 4.912729 3.659493 2.520596 0.000000 4.528049 4.686422 2.890956 1.475877 1.547337 0.000000 5.680860 4.966921 4.760029 3.103071 1.545112 2.592073 0.000000 7.044732 5.837713 5.869827 4.536392 2.567690 3.962020 1.544052 0.000000 2.861642 2.795031 1.268377 1.368193 3.383082 2.487382 4.151332 5.416675 0.000000 1.884840 1.876112 2.409191 2.473241 4.657321 3.864810 5.085192 6.298243 1.536705 0.000000 5.648362 4.473390 3.249147 2.774156 1.107190 2.174289 2.186284 2.818627 3.204170 4.427352 0.000000 6.531534 5.992110 4.363506 3.447046 1.108950 2.161180 2.181310 2.787064 4.286754 5.659436 1.777701 0.000000 4.791728 5.458016 3.829239 2.102250 2.191205 1.106427 2.841270 4.261987 3.302324 4.539414 3.095675 2.518748 0.000000 4.944460 5.127765 2.504722 2.086976 2.185246 1.103861 3.535643 4.749034 2.581059 4.095806 2.501742 2.467518 1.792429 0.000000 5.861994 5.671859 5.374089 3.421747 2.180747 2.807044 1.110049 2.181481 4.667845 5.590817 3.099191 2.543679 2.603578 3.807267 0.000000 4.911196 4.058564 4.542416 2.789628 2.181878 2.849328 1.108708 2.176537 3.735812 4.379251 2.529085 3.096691 3.203028 3.855255 1.780730 0.000000 2.653481 3.372020 3.231470 1.022734 3.048277 2.171037 3.141028 4.615193 2.062236 2.589296 3.440423 4.010402 2.409610 2.983032 3.275214 2.604019 0.000000 7.168480 5.507920 5.676403 4.728230 2.832053 4.290915 2.196796 1.105965 5.357136 6.176574 2.631989 3.142483 4.829578 4.951685 3.107148 2.538696 4.923183 0.000000 7.396639 6.209964 6.722661 5.197485 3.532336 4.786797 2.203126 1.105165 6.129487 6.834453 3.831966 3.806456 4.960460 5.674882 2.528680 2.523642 5.077667 1.786666 0.000000 7.857638 6.791203 6.366613 5.132040 2.832445 4.266542 2.198230 1.106265 6.049913 7.093924 3.185179 2.597254 4.457880 4.917639 2.546607 3.104270 5.314655 1.785993 1.787264 0.000000 2.440667 2.428191 2.549804 3.367972 5.488707 4.650957 6.069391 7.239728 2.178494 1.095476 5.148203 6.429941 5.364507 4.663590 6.612064 5.410358 3.614588 7.034032 7.827143 8.002053 0.000000 C6H11Cl2NO 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 0 172.97629999999998 AuxInfo=1/0/N:8,7,5,6,10,9,1,2,4,3/E:(7,8)/CRV:6.3,10.1/rA:21ClClO1NCCCCC3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s3s4;s1s2s9;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2270282 0.4682734 0.4334596 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= 4095 NPrTT= 19547 LenC2= 3736 LenP2D= 12191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.96D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1284.44981651626 -1283.78447858573 0.665337930523 -1284.45328219726 -0.668803611524 -1284.68951616344 -0.236233966182 -1284.69654363953 -0.007027476089 -1284.69927333020 -0.002729690675 -1284.70031408429 -0.001040754086 -1284.70061973582 -0.000305651533 -1284.70086362456 -0.000243888738 -1284.70088130746 -0.000017682900 -1284.70093277903 -0.000051471572 -1284.70093293579 -0.000000156760 -1284.70093295059 -0.000000014797 -1284.70093307189 -0.000000121300 -1284.70093312654 -0.000000054652 -1284.70093312854 -0.000000002002 -1284.70093312861 -0.000000000066 -1284.70093312861 -0.000000000001 -1284.70093313 18 1.280307883787e+03 -4.441145485672e+03 1.173680913867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.55D-15 1.52D-09 XBig12= 1.56D+02 5.58D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.55D-15 1.52D-09 XBig12= 5.88D+01 1.11D+00. 63 vectors produced by pass 2 Test12= 6.55D-15 1.52D-09 XBig12= 2.57D-01 5.29D-02. 63 vectors produced by pass 3 Test12= 6.55D-15 1.52D-09 XBig12= 1.74D-04 1.52D-03. 35 vectors produced by pass 4 Test12= 6.55D-15 1.52D-09 XBig12= 1.49D-08 1.38D-05. 3 vectors produced by pass 5 Test12= 6.55D-15 1.52D-09 XBig12= 1.11D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 6.55D-15 1.52D-09 XBig12= 2.36D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.577 -0.003 89.465 -2.858 1.108 90.302 136.655 0.121 151.475 -5.822 -4.376 189.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.200S 2017-11-27T15:25:03.000+01:00 -100.72279 -100.71940 -18.75977 -14.04870 -10.03238 -10.02961 -9.94691 -9.90370 -9.90195 -9.88826 -9.20143 -9.19792 -7.02730 -7.02426 -7.01354 -7.01334 -7.01000 -7.00940 -0.97253 -0.86942 -0.82385 -0.75963 -0.72841 -0.67762 -0.63852 -0.58883 -0.55781 -0.52530 -0.48985 -0.44607 -0.43588 -0.41816 -0.40651 -0.39786 -0.38696 -0.37060 -0.35499 -0.34450 -0.32937 -0.31012 -0.30168 -0.29456 -0.29219 -0.29012 -0.28188 -0.27534 -0.23618 -0.22802 -0.08588 -0.07268 0.01430 0.04636 0.07549 0.08767 0.10285 0.11596 0.12254 0.13013 0.14196 0.15026 0.15237 0.16298 0.17369 0.18658 0.19568 0.20653 0.20891 0.23136 0.25514 0.26691 0.27061 0.28484 0.28576 0.29571 0.30422 0.31690 0.34275 0.35292 0.36558 0.37884 0.38570 0.42061 0.43832 0.46159 0.46857 0.47766 0.50885 0.55110 0.57008 0.58198 0.61526 0.63717 0.67738 0.68698 0.71303 0.71748 0.74744 0.76694 0.80286 0.82226 0.86158 0.86448 0.92303 0.93212 0.93610 0.97335 0.99994 1.02032 1.03554 1.06839 1.08472 1.10247 1.11400 1.13501 1.18811 1.20982 1.23520 1.36191 1.41551 1.65710 5.85474 5.87621 5.87850 5.88599 5.89102 5.90675 8.60304 8.67314 22.35696 22.47769 22.52898 22.57460 22.63056 22.65256 31.44993 41.52696 217.47776 217.54537 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 Cl Cl O N C C C C C C H H H H H H H H H H H -0.001115 0.027734 -0.241190 -0.314224 -0.331379 -0.396757 -0.352142 -0.683258 0.365580 -0.694565 0.225335 0.200725 0.215141 0.258565 0.189532 0.206244 0.323858 0.216292 0.218460 0.208849 0.358314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O N C C C C C C -0.001115 0.027734 -0.241190 0.009635 0.094681 0.076950 0.043634 -0.039657 0.365580 -0.336251 0.00000 -8.50114334e-01 -9.31905195e-02 -9.33104891e-01 1.00577209e+02 -3.42809588e-03 8.94649298e+01 -2.85794326e+00 1.10842006e+00 9.03019418e+01 -16.4239 -5.9943 -0.0020 -0.0011 0.0016 11.1931 12.7130 32.9576 34.8242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3226 32.5194 34.6716 76.9274 107.5950 163.0082 185.0356 221.8365 232.7823 250.1301 287.3824 350.4900 381.5909 494.0859 574.3332 604.1568 637.8698 680.4427 735.9479 748.3992 802.4223 847.5865 887.2319 971.3017 974.9578 1048.4661 1100.1842 1118.9524 1139.5139 1184.9150 1199.0994 1229.6190 1243.0338 1269.0395 1289.3762 1313.0227 1349.0393 1367.0392 1391.8296 1457.2528 1458.6876 1474.0972 1478.2376 1486.0415 1504.6410 1628.2046 2960.8721 2975.6117 2981.1559 3003.3035 3009.0895 3047.2543 3072.7337 3076.7009 3080.0207 3164.2358 3534.1984 5.2656 6.9991 6.6847 1.6084 3.5575 4.9686 5.0220 7.4582 1.2112 4.1405 2.7501 3.3330 9.3025 2.3367 1.6682 2.9382 4.8962 5.0993 1.3462 4.7945 1.7781 2.1391 1.6906 1.5896 2.1000 3.0753 3.6224 2.1191 1.9041 1.0779 1.2583 1.3249 1.8097 1.4532 1.1042 1.2269 1.4486 1.3596 1.2117 1.0898 1.0894 1.0620 1.0429 1.0785 1.8295 8.0808 1.0595 1.0367 1.0604 1.0695 1.0925 1.1006 1.1007 1.0996 1.1025 1.0897 1.0779 0.0001 0.0044 0.0047 0.0056 0.0243 0.0778 0.1013 0.2162 0.0387 0.1526 0.1338 0.2412 0.7981 0.3361 0.3242 0.6319 1.1737 1.3911 0.4296 1.5822 0.6746 0.9054 0.7841 0.8836 1.1761 1.9918 2.5833 1.5632 1.4567 0.8917 1.0660 1.1803 1.6475 1.3789 1.0816 1.2463 1.5532 1.4970 1.3829 1.3635 1.3657 1.3596 1.3427 1.4032 2.4404 12.6218 5.4725 5.4081 5.5526 5.6839 5.8284 6.0213 6.1229 6.1329 6.1624 6.4284 7.9325 1.0834 6.6193 1.1243 0.0054 0.5721 4.6389 1.8742 1.8444 0.0547 5.8660 3.2171 11.2378 7.3052 11.3638 8.6994 162.5655 42.3818 68.5302 25.2700 29.5710 5.1356 2.0727 3.1957 13.6030 0.6567 2.6775 7.7572 6.1927 1.1478 13.5331 9.6240 4.4019 9.2948 34.3950 0.1381 15.0221 0.9194 2.9588 10.2076 23.1919 10.3795 6.0033 11.0080 15.7107 153.1557 225.0734 28.5799 26.5317 44.2600 31.0800 3.3218 36.4410 71.4625 38.3356 20.9724 0.6325 31.7615 17 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.11 -0.07 0.10 -0.09 0.04 -0.11 -0.17 0.10 -0.02 0.03 -0.04 -0.12 0.05 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