Gaussian 09 GINC-KIMIK2073 CBGUSER 000265121 EM64L-G09RevD.01 5-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 184.17079999999993 0 1 AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s6;s7;s8;s9;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4463.inp" -scrdir="/scratch/" chk=000265121.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 000265121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 13 4 11 10 23 10 5 6 7 10 8 14 9 15 9 16 17 12 18 13 19 20 21 22 1.771 1.7648 1.3736 0.9997 1.2115 1.3995 1.3951 1.4055 1.4813 1.3997 1.092 1.3967 1.0937 1.3994 1.0905 1.0899 1.3331 1.0879 1.4915 1.094 1.1 1.1001 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 1 12 11 11 13 12 12 12 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 23 5 6 6 7 10 10 8 14 14 9 15 15 9 16 16 8 17 17 3 5 5 12 18 18 13 19 19 20 21 22 21 22 22 103.1808 112.0182 120.8384 118.2718 120.7524 119.5388 122.8503 117.597 119.4505 120.436 120.1136 119.8664 119.5181 120.6139 120.2671 119.7923 119.9405 120.1235 119.8375 120.0385 119.6638 111.9057 128.4206 118.3402 116.4617 125.1044 123.0108 122.464 114.524 110.918 110.903 113.2367 107.2145 107.1543 107.1254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 11 11 4 4 23 23 1 1 6 6 1 1 5 5 4 4 10 10 4 4 7 7 4 4 14 14 5 5 15 15 6 6 16 16 1 1 18 18 11 11 11 19 19 19 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 4 4 11 11 10 10 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 5 6 12 18 3 5 7 10 7 10 8 14 8 14 9 15 9 15 2 3 2 3 9 16 9 16 8 17 8 17 7 17 7 17 13 19 13 19 20 21 22 20 21 22 85.3384 -98.8922 142.9935 -40.3447 -2.5334 178.5162 175.6126 -2.9978 -0.0516 -178.6619 -175.9829 4.0528 -0.2098 179.8259 0.3401 -179.2102 179.0228 -0.5275 -24.9064 156.2578 156.4579 -22.378 0.1841 -179.8599 -179.8515 0.1045 -0.3666 179.9036 179.1787 -0.5511 0.1039 179.8331 -179.8521 -0.1229 175.8334 -3.7492 -0.5132 179.9042 122.5192 -118.4597 2.0056 -57.8679 61.1531 -178.3815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4851 LenP2D= 16189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.38D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00610 0.00879 0.01471 0.01745 0.01833 0.02027 0.02043 0.02072 0.02095 0.02109 0.02119 0.02126 0.02267 0.02571 0.03043 0.03749 0.05961 0.07196 0.07326 0.13781 0.14838 0.15899 0.15999 0.16000 0.16005 0.16007 0.16055 0.16137 0.16296 0.18726 0.21815 0.22029 0.22093 0.23130 0.24440 0.24719 0.25235 0.26068 0.28537 0.29091 0.32653 0.33675 0.33708 0.33906 0.33988 0.34382 0.34432 0.34661 0.34774 0.34844 0.35158 0.37937 0.41600 0.43536 0.45537 0.45745 0.47239 0.48605 0.49981 0.53153 0.61130 0.93871 RFO step: Lambda=-6.02318107D-08. 1 2 0.00072014 0.00000058 0.00000040 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.51495 3.47465 2.64346 1.88230 2.37118 2.69414 2.67402 2.68929 2.82396 2.66972 2.06774 2.66024 2.06893 2.67068 2.06997 2.06912 2.56270 2.06794 2.85992 2.07803 2.09218 2.09293 2.08594 1.77433 1.89638 2.17260 2.02417 2.07998 2.08067 2.19722 2.00515 2.11367 2.06853 2.10095 2.11372 2.05950 2.10997 2.09133 2.09006 2.10174 2.08655 2.09432 2.10230 2.11782 1.98485 2.17883 2.11984 1.99224 2.16747 2.16213 2.08034 2.04064 1.93376 1.93726 1.94849 1.86545 1.88998 1.88597 1.52749 -1.73721 2.32278 -0.90673 -0.09151 3.10951 2.99034 -0.13226 -0.02448 3.13610 -3.02491 0.10685 0.00049 3.13225 0.03089 -3.10754 -3.12766 0.01709 -0.60217 2.60126 2.55769 -0.52206 0.01789 -3.13601 -3.11369 0.01560 -0.01268 3.13292 3.12566 -0.01193 -0.01176 3.12581 -3.14096 -0.00339 3.03146 -0.09592 -0.01311 -3.14050 2.16477 -2.04867 0.05670 -0.99074 1.07901 -3.09881 0.00002 -0.00008 -0.00007 -0.00001 0.00006 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00005 -0.00005 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00005 -0.00019 -0.00013 0.00001 0.00008 -0.00006 0.00004 0.00000 -0.00008 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00007 0.00004 0.00013 -0.00017 0.00000 -0.00004 -0.00007 0.00011 0.00002 -0.00002 0.00000 0.00006 -0.00011 0.00005 -0.00002 -0.00006 0.00008 -0.00003 -0.00004 0.00006 -0.00004 0.00004 0.00001 0.00031 -0.00002 -0.00030 -0.00026 0.00016 0.00010 0.00002 0.00010 -0.00013 0.00003 0.00001 -0.00002 0.00017 -0.00013 0.00043 0.00039 0.00005 -0.00010 -0.00047 -0.00039 -0.00015 -0.00007 0.00033 0.00039 0.00006 0.00011 0.00016 0.00000 0.00008 -0.00008 0.00014 -0.00001 0.00023 0.00007 0.00004 -0.00005 -0.00002 -0.00011 -0.00007 -0.00001 0.00010 0.00015 -0.00003 -0.00009 0.00006 0.00000 0.00001 0.00011 0.00003 0.00014 -0.00003 0.00008 0.00004 -0.00013 -0.00002 -0.00006 0.00003 -0.00020 -0.00006 -0.00002 0.00004 0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00004 0.00000 0.00002 0.00001 0.00007 -0.00004 0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00015 0.00007 -0.00020 -0.00008 0.00008 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00012 0.00039 0.00040 0.00071 -0.00003 -0.00001 0.00033 0.00000 0.00006 -0.00027 -0.00012 -0.00023 0.00012 0.00002 -0.00029 -0.00004 0.00000 0.00026 0.00035 0.00036 0.00003 0.00004 -0.00008 0.00001 0.00003 0.00011 0.00034 0.00018 0.00008 -0.00008 -0.00015 0.00000 -0.00024 -0.00008 0.00037 0.00017 0.00001 -0.00019 -0.00005 -0.00004 -0.00006 0.00015 0.00017 0.00014 0.00008 -0.00040 -0.00019 -0.00001 0.00011 -0.00002 0.00004 -0.00001 -0.00006 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 0.00008 -0.00003 0.00000 -0.00001 0.00002 -0.00006 0.00011 0.00009 -0.00013 0.00004 -0.00003 -0.00009 0.00013 -0.00003 0.00001 0.00002 0.00002 -0.00009 0.00006 0.00000 -0.00006 0.00007 0.00001 -0.00006 0.00005 0.00000 0.00004 -0.00003 0.00046 0.00005 -0.00049 -0.00035 0.00025 0.00010 0.00005 0.00007 -0.00015 0.00004 0.00001 -0.00001 0.00029 0.00025 0.00083 0.00110 0.00002 -0.00012 -0.00014 -0.00039 -0.00009 -0.00034 0.00021 0.00016 0.00018 0.00013 -0.00013 -0.00003 0.00008 0.00018 0.00049 0.00035 0.00026 0.00012 -0.00004 -0.00005 0.00001 0.00001 0.00027 0.00017 0.00017 0.00007 -0.00018 -0.00008 -0.00018 -0.00008 0.00038 0.00027 0.00005 -0.00006 -0.00008 0.00004 -0.00002 0.00003 0.00015 0.00008 3.51503 3.47426 2.64327 1.88229 2.37130 2.69412 2.67406 2.68929 2.82390 2.66971 2.06774 2.66020 2.06894 2.67070 2.06997 2.06911 2.56272 2.06798 2.86001 2.07800 2.09219 2.09292 2.08596 1.77427 1.89649 2.17269 2.02403 2.08002 2.08064 2.19712 2.00529 2.11364 2.06854 2.10096 2.11374 2.05941 2.11003 2.09132 2.08999 2.10180 2.08656 2.09427 2.10235 2.11782 1.98489 2.17880 2.12030 1.99230 2.16697 2.16178 2.08058 2.04074 1.93381 1.93733 1.94834 1.86548 1.88999 1.88596 1.52778 -1.73696 2.32361 -0.90563 -0.09149 3.10939 2.99019 -0.13265 -0.02458 3.13576 -3.02470 0.10701 0.00067 3.13238 0.03076 -3.10758 -3.12758 0.01727 -0.60168 2.60161 2.55795 -0.52194 0.01784 -3.13606 -3.11368 0.01561 -0.01240 3.13309 3.12583 -0.01186 -0.01194 3.12573 -3.14114 -0.00347 3.03184 -0.09565 -0.01307 -3.14055 2.16469 -2.04863 0.05668 -0.99071 1.07916 -3.09872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.002967 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.495235e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 13 4 11 10 23 10 5 6 7 10 8 14 9 15 9 16 17 12 18 13 19 20 21 22 1.86 1.8387 1.3989 0.9961 1.2548 1.4257 1.415 1.4231 1.4944 1.4128 1.0942 1.4077 1.0948 1.4133 1.0954 1.0949 1.3561 1.0943 1.5134 1.0996 1.1071 1.1075 1.1038 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 1 12 11 11 13 12 12 12 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 11 23 5 6 6 7 10 10 8 14 14 9 15 15 9 16 16 8 17 17 3 5 5 12 18 18 13 19 19 20 21 22 21 22 22 101.6616 108.6545 124.481 115.9762 119.1741 119.2138 125.8913 114.8868 121.1044 118.5179 120.3754 121.107 118.0007 120.8921 119.8242 119.7513 120.4206 119.5506 119.996 120.453 121.3423 113.7235 124.8378 121.4577 114.1471 124.1867 123.8807 119.1945 116.9201 110.7961 110.997 111.6402 106.8823 108.2881 108.0582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 11 11 4 4 23 23 1 1 6 6 1 1 5 5 4 4 10 10 4 4 7 7 4 4 14 14 5 5 15 15 6 6 16 16 1 1 18 18 11 11 11 19 19 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 4 4 11 11 10 10 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 5 6 12 18 3 5 7 10 7 10 8 14 8 14 9 15 9 15 2 3 2 3 9 16 9 16 8 17 8 17 7 17 7 17 13 19 13 19 20 21 22 20 21 87.5188 -99.5349 133.0858 -51.952 -5.243 178.1618 171.3337 -7.5782 -1.4029 179.6852 -173.3145 6.1221 0.0281 179.4647 1.7698 -178.0489 -179.202 0.9793 -34.502 149.0412 146.545 -29.9118 1.025 -179.68 -178.4012 0.8938 -0.7263 179.5031 179.0872 -0.6834 -0.6738 179.0957 -179.964 -0.1945 173.6899 -5.4959 -0.7514 -179.9372 124.032 -117.3803 3.2487 -56.7651 61.8225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s6;s7;s8;s9;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615167 0.000000 4.261410 2.236442 0.000000 1.770973 2.804796 3.645023 0.000000 2.763301 2.366257 2.427460 1.399471 0.000000 2.724530 4.185155 4.831930 1.395080 2.429274 0.000000 4.064112 3.616850 2.931023 2.423541 1.405532 2.805863 0.000000 4.031127 4.991127 5.096532 2.413659 2.798932 1.399742 2.422978 0.000000 4.559577 4.764674 4.315065 2.791018 2.425146 2.427391 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S 0.74099 1.22742 0.97691 1.00748 1.07525 0.84593 1.78972 1.81186 1.79700 0.21177 0.20869 0.21119 0.59693 0.87456 0.68248 0.24881 0.87649 0.54678 1.13233 0.85937 0.95101 0.88419 1.08536 1.11638 1.26246 0.27709 0.35006 0.51504 1.13245 0.85922 0.97235 0.83814 1.23965 1.14599 1.02460 0.37951 0.26495 0.36111 1.17433 0.81383 0.74352 0.61958 0.87066 0.93336 0.81392 0.04785 0.14382 0.17400 1.17429 0.81386 0.75543 0.41998 0.91130 0.88747 0.83615 -0.19389 -0.01436 0.11264 1.17439 0.81401 0.75843 0.51010 0.90324 0.92096 0.79531 0.05367 0.08746 0.21741 1.17438 0.81398 0.75644 0.54809 0.89188 0.94011 0.78498 0.11601 0.10773 0.21510 1.17442 0.81411 0.76067 0.50867 0.89188 0.94106 0.77846 0.02221 0.14605 0.17515 1.17438 0.81414 0.75684 0.52038 0.91527 0.91452 0.79299 0.15817 -0.02590 0.20214 1.17453 0.81380 0.80612 0.19785 0.80135 0.93967 0.74657 0.08534 0.14225 0.17597 1.17442 0.81405 0.76008 0.57405 0.90522 0.83211 0.88158 0.05410 0.25782 0.20736 1.17441 0.81418 0.75433 0.45312 0.90670 0.79233 0.90305 0.00784 0.20018 0.09858 1.17420 0.81435 0.72901 0.69611 0.90804 0.92530 0.90285 0.19258 0.21847 0.17585 0.51355 0.21840 0.51187 0.21563 0.51725 0.24240 0.51723 0.24157 0.51006 0.19093 0.51634 0.24365 0.51051 0.26365 0.51017 0.26474 0.51307 0.26103 0.46553 0.14812 0.7990 1.9325 -1.3765 2.5035 -73.6306 -80.2454 -84.6354 -9.8843 -0.0152 1.3357 5.8732 -0.7416 -5.1316 -9.8843 -0.0152 1.3357 -27.0923 14.2771 -3.0273 5.7609 22.1647 -13.1951 -11.4362 -5.4089 5.9398 5.1282 -2395.6653 -1006.7334 -332.5588 -31.5757 34.9396 -144.3657 -40.2790 -19.4115 -42.9878 -611.0637 -485.2990 -234.2377 -21.3783 -14.0499 4.0329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s6;s7;s8;s9;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074678 0.000000 4.509150 2.314576 0.000000 1.860033 2.984197 3.703894 0.000000 2.914591 2.423225 2.439253 1.425680 0.000000 2.787050 4.358431 4.859786 1.415029 2.449831 0.000000 4.210560 3.622154 2.884234 2.457296 1.423113 2.810206 0.000000 4.127468 5.115377 5.098539 2.462447 2.840044 1.412757 2.437509 0.000000 4.695914 4.819904 4.278292 2.846752 2.465158 2.445234 1.407737 1.413263 0.000000 3.375067 1.398859 1.254776 2.600719 1.494377 3.864317 2.459336 4.329031 3.779204 0.000000 1.838708 3.089296 5.143147 2.867607 3.697974 3.708192 4.964494 4.963580 5.490652 3.925762 0.000000 2.796869 4.384120 6.492864 4.009477 4.993750 4.565640 6.204671 5.855981 6.573280 5.281004 1.356121 0.000000 4.235290 5.175236 7.413653 5.278235 6.098648 5.822881 7.251245 7.005846 7.650524 6.240328 2.533318 1.513405 0.000000 2.845629 5.051289 5.811513 2.162873 3.434680 1.094198 3.904229 2.180939 3.439698 4.755538 3.711835 4.272683 5.564517 0.000000 5.072443 3.866928 2.546357 3.437962 2.164918 3.904674 1.094830 3.437460 2.182427 2.595374 5.749101 7.038303 8.002669 4.998512 0.000000 4.956938 6.186760 6.170035 3.449411 3.935363 2.175222 3.434044 1.095378 2.182857 5.424120 5.751223 6.486630 7.603717 2.509672 4.350848 0.000000 5.789397 5.747445 4.932591 3.941653 3.454389 3.440911 2.172965 2.182830 1.094929 4.632194 6.550992 7.615579 8.642732 4.350365 2.517286 2.522848 0.000000 2.494912 2.417285 4.592038 3.026772 3.447101 4.032874 4.670144 5.105080 5.374884 3.418373 1.094307 2.168935 2.836535 4.288756 5.305596 5.979583 6.388182 0.000000 2.918630 5.138912 7.113144 4.301685 5.474553 4.655152 6.664760 6.004675 6.893881 5.904811 2.122046 1.099647 2.237533 4.132208 7.577970 6.524408 7.940026 3.125039 0.000000 4.888934 6.041132 8.207042 5.766533 6.677774 6.070748 7.714421 7.179967 7.938091 7.000730 3.275952 2.169315 1.107135 5.691957 8.519494 7.640098 8.879702 3.632407 2.588650 0.000000 4.806521 5.735146 8.021938 6.086505 6.897510 6.711204 8.129056 7.956986 8.599442 6.898075 3.242884 2.172145 1.107533 6.415082 8.854886 8.573925 9.618292 3.578734 2.621463 1.778922 0.000000 4.511626 4.760464 7.008514 5.312480 5.900189 5.978544 7.003046 7.051045 7.514699 5.892648 2.679018 2.177376 1.103834 5.908877 7.644016 7.721987 8.467681 2.528169 3.142075 1.791975 1.789696 0.000000 3.877012 0.996072 2.375368 3.941870 3.274078 5.329065 4.359973 6.048627 5.646379 1.959676 3.829119 5.035302 5.690165 6.022297 4.408090 7.130786 6.515090 3.110781 5.815176 6.631603 6.117575 5.199606 0.000000 0.9709969 0.4667500 0.3574287 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4810 LenP2D= 15941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.96D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -934.461294820698 -934.452637229746 0.008657590953 -934.643254878281 -0.190617648535 -933.998271710380 0.644983167901 -934.691256728602 -0.692985018222 -934.755855142587 -0.064598413985 -934.757412416101 -0.001557273514 -934.757492298000 -0.000079881899 -934.757517506459 -0.000025208459 -934.757519386295 -0.000001879836 -934.757669708693 -0.000150322398 -934.757669706341 0.000000002351 -934.757669742061 -0.000000035719 -934.757669948604 -0.000000206543 -934.757669973949 -0.000000025346 -934.757669974590 -0.000000000641 -934.757669974597 -0.000000000007 -934.757669974612 -0.000000000015 -934.757669975 18 9.319830341675e+02 -3.902883523974e+03 1.184100007147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14332367e-01 7.60305199e-01 -5.41543932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013377696 0.008747741 0.048178539 0.022433788 -0.012368495 -0.009773153 -0.051332340 -0.047174708 -0.006998087 -0.000349580 0.001792135 -0.002880946 -0.008524958 -0.008846803 -0.005826469 -0.002015429 0.010473350 0.002016973 -0.007900385 -0.006139266 -0.004041115 -0.002966839 0.011233573 0.001219531 -0.010229787 0.000799987 -0.004754767 0.027937234 0.030690526 0.002878228 -0.005862469 -0.000150478 -0.008270692 0.022411730 0.006480917 -0.004080555 0.008260271 -0.001047824 -0.007635073 0.002113588 -0.000942574 0.000908203 0.000446884 -0.001606848 0.000076688 -0.001068671 0.003287029 0.000175660 -0.003170560 0.000950899 -0.001372473 0.001025384 -0.000730073 -0.003179601 -0.004167344 0.000697121 0.004559044 0.003035344 0.004394039 -0.000054654 0.005211569 -0.001849020 0.001117366 -0.003327178 -0.001866140 -0.002670917 -0.005337950 0.003174911 0.000408271 0.051332340 0.012999419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.779426421453 -934.779473954804 -0.000047533351 -934.779473351945 0.000000602859 -934.779474263808 -0.000000911863 -934.779474321742 -0.000000057934 -934.779474359337 -0.000000037595 -934.779474360300 -0.000000000963 -934.779474360347 -0.000000000047 -934.779474360377 -0.000000000031 -934.779474360384 -0.000000000007 -934.779474360 10 9.310552147920e+02 -3.850948607233e+03 1.158639272187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.086661 -18.816045 -18.769794 -10.044756 -9.955367 -9.944529 -9.928232 -9.927373 -9.925446 -9.924722 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S 0.74104 1.22735 0.97790 1.00761 1.07782 0.87533 1.78820 1.81192 1.79523 0.21227 0.20876 0.21169 0.57210 0.87335 0.65500 0.28655 0.91548 0.55911 1.13237 0.85936 0.95348 0.89572 1.09661 1.08951 1.25828 0.31813 0.30871 0.50618 1.13254 0.85915 0.97635 0.86081 1.17748 1.16535 1.02927 0.35536 0.31004 0.37643 1.17447 0.81388 0.74121 0.64712 0.83382 0.91616 0.79772 0.07523 0.12061 0.17891 1.17435 0.81393 0.75496 0.45467 0.90260 0.87737 0.82721 -0.19388 -0.03374 0.12105 1.17443 0.81404 0.75939 0.51795 0.89805 0.91425 0.79006 0.04975 0.06550 0.22118 1.17442 0.81400 0.75739 0.55583 0.88457 0.93914 0.77784 0.11322 0.10110 0.22278 1.17444 0.81414 0.76047 0.51916 0.88525 0.93934 0.77145 0.02450 0.14111 0.18318 1.17441 0.81416 0.75673 0.53012 0.91198 0.91042 0.78505 0.15267 -0.01965 0.20763 1.17464 0.81382 0.80580 0.26330 0.78689 0.92452 0.72727 0.08265 0.14004 0.18544 1.17451 0.81410 0.75419 0.62274 0.86843 0.85347 0.84559 0.07102 0.25159 0.21389 1.17448 0.81420 0.75808 0.45796 0.88240 0.81261 0.87435 -0.00118 0.17527 0.11605 1.17423 0.81438 0.72812 0.70556 0.89834 0.92524 0.89611 0.18641 0.22004 0.17418 0.51255 0.22596 0.51086 0.21706 0.51457 0.24767 0.51454 0.24595 0.50661 0.20455 0.51331 0.25444 0.50716 0.26654 0.50649 0.26632 0.50995 0.26352 0.47107 0.14317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O C C C C C C C C C C H H H H H H H H H H 0.203289 -0.418363 -0.242797 -0.299130 0.301475 -0.204596 -0.340306 -0.213048 -0.223531 0.095650 -0.469530 -0.064224 -0.722613 0.261496 0.272082 0.237757 0.239511 0.288843 0.232255 0.226299 0.227183 0.226539 0.385761 0.00000 4.35934194e-01 7.96688276e-01 -6.48894805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1080 2.0250 -1.6493 2.8370 -73.7298 -78.4124 -85.4748 -9.0841 -0.0014 2.9399 5.4759 0.7932 -6.2691 -9.0841 -0.0014 2.9399 -14.4654 9.5741 -7.6620 8.1714 32.8975 -19.3949 -10.8721 -5.3137 -2.7894 5.2536 -2501.8717 -1027.9794 -364.6624 -74.4210 12.2538 -192.1304 -24.2383 -28.7729 -48.0478 -660.4584 -515.9419 -245.9627 -22.2276 -14.6031 -10.7243 0 -934.7794744 4.325E-9 2.881E-5 4.0711854,0.5897523,-4.6609378,-6.7538046,-0.0010431,2.1857153 C01 [X(C10H10O2S1)] 0.4359342 0.7966883 -0.6488948 @ 0.000055386 -0.000002507 -0.000063179 -0.000068130 0.000002013 0.000016516 -0.000040548 -0.000040488 0.000007483 -0.000029709 -0.000032159 -0.000017238 -0.000019740 -0.000036957 0.000014054 0.000017341 0.000026676 0.000006535 -0.000005206 0.000031776 -0.000006277 0.000000049 -0.000005758 0.000000832 0.000004322 -0.000012906 0.000009825 0.000122553 0.000065195 -0.000019309 -0.000063741 -0.000000109 0.000094252 -0.000000247 0.000015531 0.000021029 0.000010559 -0.000003319 -0.000022946 -0.000000228 -0.000000052 -0.000002974 0.000002295 -0.000008055 0.000004503 0.000003951 0.000001192 0.000002567 -0.000002241 -0.000005882 0.000008429 0.000014827 0.000002364 -0.000016337 0.000007492 -0.000003200 -0.000015876 -0.000000501 -0.000000106 -0.000008756 -0.000004215 0.000001000 -0.000011010 -0.000007888 -0.000001584 -0.000003304 0.000003619 0.000007336 0.000001181 184.17079999999993 AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s6;s7;s8;s9;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000265121 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s6;s7;s8;s9;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2399.inp" -scrdir="/scratch/" chk=000265121-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 000265121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000050 0.047726 0.011387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.716601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.4746553413 158 364 158 51 51 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s6;s7;s8;s9;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074678 0.000000 4.509150 2.314576 0.000000 1.860032 2.984197 3.703893 0.000000 2.914591 2.423225 2.439253 1.425680 0.000000 2.787050 4.358431 4.859786 1.415030 2.449831 0.000000 4.210560 3.622154 2.884233 2.457297 1.423113 2.810207 0.000000 4.127467 5.115377 5.098539 2.462447 2.840044 1.412756 2.437509 0.000000 4.695914 4.819904 4.278292 2.846753 2.465158 2.445234 1.407737 1.413263 0.000000 3.375068 1.398858 1.254776 2.600720 1.494378 3.864318 2.459336 4.329032 3.779205 0.000000 1.838707 3.089296 5.143147 2.867607 3.697974 3.708192 4.964494 4.963579 5.490651 3.925762 0.000000 2.796869 4.384120 6.492864 4.009477 4.993751 4.565640 6.204671 5.855981 6.573280 5.281005 1.356121 0.000000 4.235290 5.175236 7.413652 5.278234 6.098648 5.822880 7.251245 7.005846 7.650523 6.240328 2.533318 1.513405 0.000000 2.845629 5.051288 5.811512 2.162872 3.434680 1.094198 3.904229 2.180939 3.439697 4.755539 3.711835 4.272684 5.564517 0.000000 5.072443 3.866928 2.546358 3.437963 2.164919 3.904675 1.094830 3.437461 2.182427 2.595374 5.749101 7.038303 8.002669 4.998512 0.000000 4.956937 6.186760 6.170035 3.449411 3.935362 2.175222 3.434044 1.095378 2.182857 5.424120 5.751222 6.486630 7.603717 2.509672 4.350848 0.000000 5.789397 5.747445 4.932591 3.941654 3.454389 3.440911 2.172966 2.182830 1.094929 4.632194 6.550993 7.615580 8.642732 4.350365 2.517286 2.522849 0.000000 2.494912 2.417284 4.592038 3.026771 3.447101 4.032874 4.670144 5.105079 5.374883 3.418372 1.094308 2.168936 2.836535 4.288756 5.305596 5.979583 6.388182 0.000000 2.918630 5.138912 7.113143 4.301685 5.474553 4.655152 6.664760 6.004675 6.893881 5.904811 2.122046 1.099646 2.237533 4.132208 7.577970 6.524407 7.940027 3.125039 0.000000 4.888934 6.041132 8.207042 5.766532 6.677774 6.070747 7.714421 7.179966 7.938091 7.000730 3.275952 2.169315 1.107136 5.691957 8.519494 7.640098 8.879702 3.632407 2.588650 0.000000 4.806521 5.735146 8.021938 6.086504 6.897511 6.711204 8.129057 7.956986 8.599442 6.898076 3.242884 2.172145 1.107534 6.415082 8.854886 8.573925 9.618293 3.578735 2.621463 1.778923 0.000000 4.511626 4.760463 7.008513 5.312480 5.900190 5.978544 7.003046 7.051045 7.514699 5.892648 2.679018 2.177375 1.103834 5.908877 7.644016 7.721987 8.467682 2.528169 3.142074 1.791976 1.789696 0.000000 3.877013 0.996072 2.375368 3.941870 3.274078 5.329065 4.359973 6.048627 5.646379 1.959676 3.829119 5.035303 5.690165 6.022297 4.408090 7.130786 6.515090 3.110781 5.815176 6.631603 6.117575 5.199606 0.000000 C10H10O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:13,12,9,8,7,6,11,5,4,10,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23SOO1C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s5;s1;s11;s12;s6;s7;s8;s9;s11;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9709969 0.4667501 0.3574287 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= 5253 NPrTT= 26408 LenC2= 4810 LenP2D= 15941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.96D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -934.493912771505 -934.437247495544 0.056665275961 -934.645707388844 -0.208459893300 -934.616256268702 0.029451120142 -934.755671139119 -0.139414870417 -934.778190943521 -0.022519804403 -934.779166240232 -0.000975296711 -934.779405146129 -0.000238905897 -934.779421704918 -0.000016558790 -934.779422762131 -0.000001057213 -934.779491538983 -0.000068776852 -934.779491602484 -0.000000063500 -934.779491521479 0.000000081005 -934.779491718720 -0.000000197241 -934.779491739883 -0.000000021163 -934.779491740864 -0.000000000981 -934.779491740905 -0.000000000041 -934.779491740905 0.000000000000 -934.779491741 18 9.310550761941e+02 -3.850948200844e+03 1.158638977568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.51D+02 9.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 9.64D+01 2.72D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 4.06D-01 8.02D-02. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 2.41D-04 1.58D-03. 51 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 6.22D-08 2.85D-05. 9 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 5.25D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.19D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.616 -3.283 137.282 -6.800 -0.423 79.350 335.911 12.508 267.843 -23.789 0.518 137.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817S Mon Mar 5 15:54:15 2018 -88.08667 -18.81605 -18.76980 -10.04476 -9.95537 -9.94454 -9.92824 -9.92738 -9.92545 -9.92473 -9.91926 -9.91055 -9.89648 -7.68782 -5.71142 -5.70640 -5.69632 -1.02213 -0.93977 -0.80353 -0.73953 -0.71369 -0.70552 -0.66163 -0.61465 -0.59587 -0.55297 -0.54377 -0.49709 -0.48112 -0.44485 -0.42822 -0.41805 -0.41033 -0.39726 -0.39078 -0.38911 -0.36874 -0.36152 -0.35043 -0.34580 -0.32763 -0.32298 -0.31572 -0.29414 -0.28138 -0.25239 -0.24406 -0.24000 -0.23396 -0.18746 -0.09402 -0.05934 -0.02770 -0.01849 0.01651 0.03671 0.03885 0.08850 0.10614 0.11456 0.12364 0.12643 0.12982 0.14075 0.14444 0.15883 0.16156 0.16683 0.18631 0.20040 0.21743 0.24150 0.24406 0.25124 0.25663 0.25905 0.26435 0.27343 0.28958 0.30597 0.31237 0.32135 0.32616 0.33632 0.35036 0.35306 0.36290 0.36442 0.37014 0.38350 0.38679 0.39416 0.40293 0.41497 0.42786 0.43365 0.43864 0.44269 0.47568 0.49363 0.50162 0.53111 0.54523 0.57341 0.59198 0.59603 0.60136 0.63311 0.64118 0.66323 0.67139 0.68609 0.71678 0.73531 0.76245 0.79583 0.80230 0.84249 0.85182 0.86416 0.88629 0.90964 0.93440 0.97076 0.98086 1.01363 1.05015 1.05659 1.06185 1.09355 1.11812 1.13861 1.16746 1.20218 1.27768 1.29055 1.32128 1.45183 1.56847 1.69493 5.14551 5.18799 5.23433 7.47384 22.24945 22.38066 22.47533 22.54924 22.55473 22.60039 22.64501 22.66596 22.70746 22.76272 41.44557 41.53377 191.72607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O C C C C C C C C C C H H H H H H H H H H 0.203358 -0.418353 -0.242765 -0.299128 0.301485 -0.204673 -0.340240 -0.213056 -0.223550 0.095577 -0.469542 -0.064275 -0.722564 0.261523 0.272062 0.237767 0.239516 0.288852 0.232264 0.226285 0.227170 0.226522 0.385766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.203358 -0.032587 -0.242765 -0.299128 0.301485 0.056850 -0.068178 0.024710 0.015966 0.095577 -0.180690 0.167989 -0.042587 0.00000 -4.89846859e-01 -6.62869449e-01 -7.52375300e-01 1.88615703e+02 -3.28262422e+00 1.37282087e+02 -6.80036729e+00 -4.22523495e-01 7.93504568e+01 -7.8068 -4.0303 -0.0004 0.0002 0.0023 8.4477 35.6844 40.1503 71.6667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6624 40.1194 71.6479 90.0736 118.1865 174.6269 190.6904 196.3839 238.2007 249.8570 279.7859 353.1975 380.8834 408.6046 433.3673 495.5491 529.8074 583.7076 602.7942 658.5633 694.4511 741.4547 755.8672 761.4118 777.5021 788.8892 896.4600 946.5395 965.4420 973.3442 1002.3868 1007.6847 1023.8750 1040.5802 1058.7741 1094.4326 1120.4861 1165.9394 1175.3422 1214.3138 1259.0581 1279.2561 1319.9130 1367.1933 1393.3431 1419.0167 1455.2647 1461.5364 1467.2019 1566.1489 1595.3090 1633.3841 1639.2710 2968.1520 3043.6811 3080.8291 3107.2077 3136.5621 3149.9130 3162.0947 3162.4164 3173.4409 3509.0736 6.7578 4.6050 5.1082 1.5634 4.6386 6.6236 2.0324 2.0737 3.4947 4.3296 6.2983 5.3525 4.8986 3.7690 8.2132 4.2465 3.7073 1.6038 3.2501 5.8082 4.0343 2.9857 2.3751 3.7450 1.9729 1.7611 1.4130 1.5748 1.1648 1.3940 1.3543 5.7577 5.0192 1.5157 2.1734 2.1839 1.7865 1.6731 1.0633 1.2522 1.4046 1.2275 2.5902 9.9416 1.2249 2.1598 2.4960 1.0498 1.0738 6.3246 6.2482 8.6835 5.8043 1.0364 1.0974 1.0969 1.0931 1.0860 1.0902 1.0937 1.0948 1.1008 1.0638 0.0051 0.0044 0.0154 0.0075 0.0382 0.1190 0.0435 0.0471 0.1168 0.1593 0.2905 0.3934 0.4187 0.3708 0.9088 0.6144 0.6131 0.3219 0.6958 1.4842 1.1463 0.9671 0.7995 1.2792 0.7027 0.6458 0.6691 0.8313 0.6397 0.7781 0.8017 3.4447 3.1001 0.9670 1.4355 1.5412 1.3215 1.3401 0.8655 1.0879 1.3119 1.1836 2.6587 10.9487 1.4010 2.5624 3.1144 1.3213 1.3620 9.1400 9.3691 13.6497 9.1896 5.3797 5.9896 6.1343 6.2179 6.2946 6.3730 6.4434 6.4508 6.5317 7.7178 1.6215 0.5926 1.2356 0.8390 0.7111 1.2878 1.3317 1.3766 3.7787 0.7176 1.5590 6.1267 0.7117 6.9764 2.8645 12.0507 10.2073 61.5933 45.9086 9.6995 63.3412 13.6344 25.5073 2.0488 5.7221 41.8397 1.2759 54.6566 39.7713 3.4910 1.1584 96.5759 43.0086 0.1118 92.0189 4.0481 0.6726 81.6010 0.3493 3.4451 0.8755 1.0238 82.0228 11.2583 7.7447 30.9725 2.2165 15.7370 16.3002 2.1848 23.9075 316.0166 1.3353 43.6815 24.9379 12.1909 24.6105 1.9295 5.9665 16.7258 8.5541 20.4219 35.2847 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.03 -0.16 0.00 -0.11 -0.03 0.28 -0.03 0.01 -0.35 0.02 -0.04 0.03 -0.03 -0.01 -0.02 0.11 -0.03 0.10 -0.02 0.02 -0.03 0.13 0.01 0.12 0.06 0.04 0.04 -0.06 -0.01 -0.07 0.01 0.05 0.01 0.00 0.08 -0.08 0.03 0.26 -0.06 0.15 -0.06 0.14 -0.07 0.05 -0.08 0.19 0.01 0.18 0.07 0.07 0.04 0.04 0.14 0.12 -0.04 -0.02 -0.18 0.00 0.33 -0.19 0.03 0.22 -0.01 0.06 0.35 0.04 -0.09 -0.02 0.24 -0.01 0.07 0.07 0.04 0.09 0.22 0.11 -0.02 -0.12 -0.03 0.05 0.05 -0.02 0.02 0.00 -0.08 0.04 0.03 -0.07 -0.03 -0.07 -0.12 0.00 -0.04 -0.12 -0.03 -0.10 0.05 0.02 0.02 0.01 0.05 0.04 0.09 -0.13 -0.09 0.12 -0.21 -0.13 -0.08 0.06 0.07 -0.06 -0.05 -0.11 -0.17 -0.01 -0.05 -0.16 -0.06 -0.16 -0.04 0.15 0.11 0.15 -0.24 -0.16 0.30 -0.22 -0.24 0.00 -0.40 -0.15 0.06 -0.07 -0.04 0.10 0.09 0.22 0.04 -0.02 0.13 -0.08 -0.05 -0.17 -0.13 -0.01 0.14 0.01 -0.03 0.09 -0.06 -0.02 -0.03 0.05 -0.03 0.13 -0.11 0.00 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