Gaussian 09 GINC-KIMIK2030 CBGUSER 000033001 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:8,3,2,5,6,4,7,9,1/CRV:4.3,5.3,8.3,9.1/rA:23O1CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s4;s3;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10410.inp" -scrdir="/scratch/" chk=000033001.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 3 5 10 11 8 12 13 6 7 14 15 6 16 17 9 18 19 20 21 22 23 1.2261 1.5308 1.5013 1.097 1.0971 1.5224 1.097 1.0971 1.5027 1.5269 1.097 1.0974 1.3413 1.0872 1.0872 1.5123 1.0962 1.0962 1.0945 1.0943 1.0947 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 5 5 10 2 2 2 8 8 12 6 6 6 7 7 14 2 2 6 4 4 5 4 4 4 9 9 18 3 3 3 20 20 21 1 1 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 6 16 16 5 17 17 9 18 19 18 19 19 20 21 22 21 22 22 7 23 23 112.8737 109.3052 109.2129 108.0182 110.6895 106.5301 113.2023 109.5422 109.6746 108.8615 108.6247 106.7247 112.301 108.4963 110.6474 109.6396 109.465 106.0939 123.7961 116.74 119.4589 123.8238 116.6695 119.5059 113.9916 110.3047 110.2948 107.0829 107.1679 107.7441 110.8615 110.3287 110.8784 108.1806 108.3163 108.1795 124.9796 120.2666 114.7535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 5 5 10 10 10 11 11 11 3 3 10 10 11 11 2 2 2 12 12 12 13 13 13 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 2 2 16 16 4 4 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 12 13 8 12 13 8 12 13 6 16 6 16 6 16 20 21 22 20 21 22 20 21 22 5 17 5 17 5 17 9 18 19 9 18 19 9 18 19 4 17 4 17 1 23 1 23 1 23 177.2477 -61.0587 55.7626 57.0158 178.7093 -64.4694 -59.1727 62.5208 179.3421 119.84 -60.9757 -119.193 59.9913 -2.9194 176.2649 60.1126 179.9321 -60.2389 -61.962 57.8574 177.6864 -177.8136 -57.9942 61.8348 -116.1249 64.1908 122.525 -57.1594 6.5212 -173.1632 179.2726 58.7746 -60.1264 -60.0344 179.4676 60.5665 55.9614 -64.5367 176.5623 179.7025 -0.6216 0.5392 -179.7849 -0.807 179.3843 121.4779 -58.3309 -123.1407 57.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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= 3403 NPrTT= 16884 LenC2= 3121 LenP2D= 10822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.59D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00358 0.00469 0.00511 0.00668 0.00747 0.01613 0.01629 0.02867 0.03463 0.03582 0.04106 0.04169 0.04685 0.04774 0.04945 0.05496 0.05541 0.05568 0.05600 0.08389 0.09054 0.09437 0.10024 0.12211 0.12795 0.12914 0.13388 0.15511 0.15999 0.16002 0.16016 0.16032 0.16297 0.21318 0.21879 0.21910 0.21945 0.22008 0.22018 0.23409 0.28192 0.29688 0.30527 0.30940 0.32216 0.33159 0.33473 0.33941 0.33969 0.34003 0.34018 0.34024 0.34050 0.34127 0.34209 0.34290 0.34347 0.34783 0.35139 0.37734 0.59964 0.86158 RFO step: Lambda=-7.27136466D-08. 1 2 0.00091284 0.00000075 0.00000064 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.37070 2.93593 2.86115 2.10006 2.09394 2.91718 2.09273 2.09526 2.86148 2.92133 2.09468 2.08877 2.56820 2.08406 2.08435 2.86828 2.09976 2.10211 2.09074 2.08884 2.09111 2.12109 1.97056 1.88595 1.90940 1.91409 1.91908 1.86130 1.96395 1.90127 1.90446 1.92051 1.91395 1.85651 1.95715 1.92832 1.92734 1.88812 1.90873 1.85073 2.18934 2.02366 2.07006 2.18510 2.02701 2.07107 2.00018 1.93548 1.93797 1.88201 1.87244 1.82623 1.93808 1.94422 1.93785 1.88084 1.87845 1.88166 2.18142 2.10131 2.00046 3.09430 -1.05426 0.96576 0.97421 3.10884 -1.15433 -1.04575 1.08888 3.10889 2.09200 -1.03218 -2.08709 1.07192 -0.04572 3.11328 1.03791 3.13443 -1.05134 -1.08582 1.01070 3.10811 -3.12212 -1.02560 1.07181 -2.09753 1.04772 2.07786 -1.06008 0.03595 -3.10199 -3.06850 1.07903 -0.94359 -0.93762 -3.07327 1.18730 1.07065 -1.06500 -3.08762 -3.12686 0.01100 -0.00310 3.13475 0.02138 -3.12046 2.18578 -0.95607 -2.13892 1.00242 -0.00006 -0.00003 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00009 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00014 -0.00019 0.00014 0.00010 0.00007 0.00006 0.00009 0.00008 0.00019 -0.00003 0.00010 0.00010 0.00000 0.00005 0.00007 0.00038 -0.00009 0.00000 0.00006 0.00008 0.00005 0.00016 0.00005 0.00014 0.00009 -0.00021 -0.00005 -0.00003 0.00008 0.00007 0.00011 -0.00011 -0.00012 -0.00003 0.00016 -0.00020 -0.00019 0.00013 0.00018 -0.00009 -0.00009 0.00001 0.00008 -0.00007 0.00000 0.00007 -0.00017 0.00010 -0.00014 0.00008 -0.00025 0.00043 0.00006 -0.00021 0.00009 0.00002 0.00002 0.00002 0.00012 0.00026 -0.00038 0.00015 0.00011 0.00017 0.00028 0.00024 0.00031 0.00020 0.00015 0.00022 0.00054 0.00052 0.00061 0.00058 0.00042 0.00039 -0.00008 -0.00016 -0.00021 -0.00014 -0.00022 -0.00027 0.00003 -0.00005 -0.00010 -0.00098 -0.00078 -0.00112 -0.00092 -0.00077 -0.00057 0.00102 0.00096 0.00046 0.00096 0.00091 0.00040 0.00102 0.00097 0.00046 0.00020 -0.00001 0.00022 0.00002 0.00113 0.00100 0.00120 0.00108 0.00162 0.00149 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00007 -0.00002 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00007 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00003 -0.00004 0.00008 0.00011 0.00008 -0.00016 -0.00006 -0.00003 0.00015 0.00003 -0.00003 -0.00008 -0.00004 0.00000 0.00004 -0.00001 -0.00009 -0.00005 0.00010 0.00004 -0.00006 0.00002 0.00002 -0.00002 0.00000 0.00004 0.00023 0.00008 -0.00004 -0.00025 -0.00009 -0.00008 0.00006 -0.00007 0.00004 0.00001 0.00005 0.00000 -0.00002 0.00001 0.00009 0.00014 0.00019 -0.00004 0.00001 0.00006 -0.00007 -0.00003 0.00002 0.00057 0.00043 0.00070 0.00057 0.00058 0.00045 0.00011 0.00014 0.00019 -0.00004 -0.00001 0.00005 0.00007 0.00010 0.00015 -0.00017 -0.00039 -0.00009 -0.00031 -0.00024 -0.00046 -0.00015 -0.00030 -0.00038 -0.00015 -0.00031 -0.00038 -0.00010 -0.00026 -0.00033 -0.00033 -0.00010 -0.00020 0.00003 0.00104 0.00096 0.00134 0.00126 0.00110 0.00102 -0.00016 -0.00021 0.00012 0.00010 0.00006 0.00003 0.00008 0.00006 0.00011 -0.00005 0.00005 0.00007 -0.00001 0.00006 0.00006 0.00045 -0.00011 0.00003 0.00004 0.00005 0.00004 0.00019 0.00001 0.00022 0.00020 -0.00013 -0.00021 -0.00009 0.00005 0.00021 0.00014 -0.00014 -0.00020 -0.00006 0.00016 -0.00016 -0.00020 0.00005 0.00013 0.00001 -0.00005 -0.00005 0.00010 -0.00006 -0.00002 0.00008 -0.00012 0.00033 -0.00006 0.00003 -0.00050 0.00034 -0.00002 -0.00016 0.00003 0.00006 0.00003 0.00007 0.00012 0.00024 -0.00036 0.00024 0.00025 0.00036 0.00025 0.00025 0.00036 0.00012 0.00013 0.00024 0.00111 0.00095 0.00131 0.00115 0.00100 0.00084 0.00002 -0.00002 -0.00002 -0.00018 -0.00022 -0.00023 0.00010 0.00006 0.00005 -0.00115 -0.00117 -0.00121 -0.00123 -0.00101 -0.00103 0.00087 0.00066 0.00007 0.00081 0.00060 0.00001 0.00092 0.00071 0.00012 -0.00014 -0.00011 0.00003 0.00005 0.00217 0.00196 0.00254 0.00234 0.00271 0.00251 2.37054 2.93573 2.86127 2.10016 2.09399 2.91721 2.09280 2.09533 2.86159 2.92128 2.09473 2.08884 2.56819 2.08412 2.08441 2.86873 2.09965 2.10214 2.09077 2.08888 2.09115 2.12128 1.97057 1.88618 1.90960 1.91396 1.91887 1.86121 1.96400 1.90148 1.90460 1.92037 1.91376 1.85644 1.95731 1.92817 1.92714 1.88816 1.90886 1.85074 2.18929 2.02360 2.07017 2.18504 2.02699 2.07114 2.00006 1.93582 1.93791 1.88204 1.87194 1.82657 1.93805 1.94407 1.93787 1.88090 1.87849 1.88173 2.18154 2.10155 2.00009 3.09454 -1.05401 0.96612 0.97446 3.10909 -1.15396 -1.04563 1.08900 3.10913 2.09312 -1.03123 -2.08578 1.07307 -0.04472 3.11413 1.03794 3.13441 -1.05136 -1.08600 1.01048 3.10789 -3.12202 -1.02555 1.07186 -2.09868 1.04655 2.07665 -1.06131 0.03494 -3.10302 -3.06763 1.07969 -0.94351 -0.93681 -3.07268 1.18731 1.07157 -1.06430 -3.08750 -3.12700 0.01088 -0.00307 3.13480 0.02356 -3.11850 2.18832 -0.95373 -2.13621 1.00492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.006382 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.585414e-07 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 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 3 5 10 11 8 12 13 6 7 14 15 6 16 17 9 18 19 20 21 22 23 1.2545 1.5536 1.5141 1.1113 1.1081 1.5437 1.1074 1.1088 1.5142 1.5459 1.1085 1.1053 1.359 1.1028 1.103 1.5178 1.1111 1.1124 1.1064 1.1054 1.1066 1.1224 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 5 5 10 2 2 2 8 8 12 6 6 6 7 7 14 2 2 6 4 4 5 4 4 4 9 9 18 3 3 3 20 20 21 1 1 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 10 11 10 11 11 8 12 13 12 13 13 7 14 15 14 15 15 6 16 16 5 17 17 9 18 19 18 19 19 20 21 22 21 22 22 7 23 23 112.905 108.0572 109.4004 109.6693 109.9552 106.6444 112.526 108.9347 109.1175 110.0372 109.6614 106.37 112.1364 110.4848 110.4285 108.181 109.3619 106.039 125.4398 115.947 118.606 125.197 116.1393 118.6634 114.6021 110.895 111.0377 107.8313 107.2827 104.6354 111.0436 111.3957 111.0305 107.7641 107.6274 107.8113 124.9864 120.396 114.6177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 5 5 5 10 10 10 11 11 11 3 3 10 10 11 11 2 2 2 12 12 12 13 13 13 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 2 2 16 16 4 4 18 18 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 8 12 13 8 12 13 8 12 13 6 16 6 16 6 16 20 21 22 20 21 22 20 21 22 5 17 5 17 5 17 9 18 19 9 18 19 9 18 19 4 17 4 17 1 23 1 23 1 177.2904 -60.4044 55.334 55.8183 178.1235 -66.138 -59.9172 62.388 178.1265 119.8629 -59.1393 -119.5812 61.4165 -2.6197 178.378 59.468 179.5897 -60.2375 -62.2128 57.909 178.0818 -178.8844 -58.7626 61.4101 -120.1794 60.03 119.0527 -60.7379 2.0597 -177.7309 -175.812 61.8238 -54.0635 -53.7214 -176.0856 68.0271 61.3439 -61.0203 -176.9075 -179.1558 0.63 -0.1777 179.608 1.2252 -178.7892 125.2358 -54.7786 -122.5513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:8,3,2,5,6,4,7,9,1/CRV:4.3,5.3,8.3,9.1/rA:23O1CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s4;s3;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.711689 0.000000 7.625591 1.530776 0.000000 2.862837 3.912369 4.867636 0.000000 5.250829 1.501262 2.526579 2.510168 0.000000 4.351762 2.508577 3.588191 1.502678 1.341290 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13252 0.85918 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1.0349 -5.4907 0.9338 4.5569 10.5988 0.5856 1.0349 14.0458 2.0019 0.4919 -5.3579 -41.1344 0.9202 -12.1233 0.3461 -0.3466 1.7616 -3564.5190 -200.0939 -116.5652 189.6396 3.3468 -5.5407 0.4182 2.3466 -0.3840 -599.2935 -553.2129 -46.8874 -7.8364 0.0709 -7.9841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:8,3,2,5,6,4,7,9,1/CRV:4.3,5.3,8.3,9.1/rA:23O1CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s4;s3;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.851554 0.000000 7.765227 1.553629 0.000000 2.905504 3.971855 4.932370 0.000000 5.387057 1.514055 2.556787 2.551891 0.000000 4.402130 2.554520 3.647110 1.514230 1.359032 0.000000 2.461958 4.925360 6.133133 1.545900 3.630093 2.539059 0.000000 9.233073 2.575735 1.543705 6.359193 3.927819 4.974083 7.453226 0.000000 1.254522 6.349812 7.459498 2.578236 4.965432 3.909783 1.517829 8.846507 0.000000 7.363239 1.111305 2.172351 4.586521 2.158712 3.259872 5.333665 2.766645 6.765929 0.000000 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0.3976235 0.3882700 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= 115 115 115 115 115 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 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= 3403 NPrTT= 16884 LenC2= 3107 LenP2D= 10757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.63D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.647681941096 -387.737662683561 -0.089980742464 -387.832821086957 -0.095158403397 -387.278169063165 0.554652023792 -387.847202973195 -0.569033910030 -387.905512577955 -0.058309604760 -387.905907086988 -0.000394509033 -387.905969913590 -0.000062826601 -387.905974420547 -0.000004506957 -387.906133414165 -0.000158993618 -387.906133325238 0.000000088927 -387.906133491704 -0.000000166465 -387.906133507616 -0.000000015912 -387.906133510763 -0.000000003147 -387.906133511180 -0.000000000416 -387.906133511186 -0.000000000006 -387.906133511 16 3.863520847738e+02 -1.721267064870e+03 5.376742505359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686769. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99888942e-01 -9.82467522e-01 2.47660693e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011443408 0.040536591 -0.001964061 -0.001805278 0.001004804 0.001825606 0.001358722 0.003421882 0.000333259 0.003459538 0.003116037 -0.001624563 0.010689960 -0.004902225 -0.000300082 -0.012329230 0.003086141 0.000054640 -0.004926518 0.006425184 -0.001413877 0.002434384 -0.000314490 -0.000057021 0.012333864 -0.027730236 0.000109404 0.005211137 -0.004752907 0.007106499 -0.001180013 -0.004365428 -0.005284402 -0.003657138 0.003914554 -0.004863475 -0.002275696 0.005493634 0.005125195 -0.005394762 0.003753524 -0.005260963 0.000303069 0.003247995 0.003611639 -0.001070163 0.006483018 0.006942831 0.001638924 -0.006186586 -0.007264860 0.002540798 -0.007528316 0.005303326 0.000292394 -0.009316815 -0.003990722 0.001999965 -0.005194102 -0.005247332 0.006246481 0.003971349 -0.001049555 0.002975918 -0.004239299 0.005613425 -0.007402949 -0.009924308 0.002295091 0.040536591 0.007788766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.910776741260 -387.910815833978 -0.000039092718 -387.910815046866 0.000000787112 -387.910816204772 -0.000001157907 -387.911031780200 -0.000215575428 -387.911031811880 -0.000000031680 -387.911031827752 -0.000000015872 -387.911031859173 -0.000000031421 -387.911031862363 -0.000000003190 -387.911031862867 -0.000000000504 -387.911031862877 -0.000000000010 -387.911031862875 0.000000000002 -387.911031863 12 3.858231608008e+02 -1.709887510425e+03 5.323081413510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685199. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.769932 -9.992078 -9.915336 -9.900993 -9.898567 -9.897449 -9.894201 -9.891696 -9.881641 -0.960659 -0.738386 -0.715233 -0.676362 -0.626650 -0.576847 -0.523635 -0.501707 -0.493598 -0.434516 -0.424587 -0.405725 -0.391841 -0.378872 -0.366868 -0.355499 -0.339017 -0.335199 -0.324077 -0.314067 -0.300214 -0.295076 -0.285803 -0.281193 -0.217628 -0.202567 -0.076793 -0.015602 0.082515 0.091914 0.098685 0.107326 0.115043 0.127524 0.132434 0.141865 0.151215 0.156483 0.167292 0.170829 0.178288 0.184280 0.188320 0.198621 0.211192 0.213995 0.222578 0.237813 0.261003 0.265366 0.272416 0.278661 0.286842 0.295630 0.307136 0.324331 0.333787 0.342428 0.362176 0.372811 0.380330 0.388888 0.395132 0.421847 0.431904 0.453216 0.456541 0.473706 0.502307 0.511195 0.560988 0.568575 0.610952 0.627963 0.672280 0.689675 0.723181 0.800911 0.839854 0.870582 0.873952 0.929582 0.947232 0.986345 0.993687 1.004893 1.031781 1.054920 1.067954 1.090479 1.109521 1.121060 1.149579 1.160121 1.211816 1.267782 1.364958 1.387106 1.407772 1.608172 22.380606 22.447836 22.536153 22.576673 22.630342 22.656236 22.664346 22.735126 41.488982 29.117659 15.957054 15.956151 15.957684 15.956055 15.957009 15.957832 15.959174 15.957761 2.682581 1.429112 1.390499 1.487979 1.452590 1.502505 1.352787 1.513560 1.128146 1.155432 0.960248 1.031002 1.144511 1.814944 1.252023 1.143741 1.336113 1.518838 1.287550 1.355316 1.191432 1.157558 1.308963 1.117010 1.588205 1.832557 2.000331 1.401253 1.013406 1.053251 1.041152 0.991472 1.126071 1.300743 1.100139 1.059955 1.113755 1.187046 1.164989 1.203654 0.887016 1.049328 1.201569 1.202078 1.172576 1.426384 1.375103 1.709463 1.459572 1.111551 1.235481 1.204207 1.185522 1.455557 1.319857 1.253292 2.056760 1.630409 1.445204 1.366156 1.323873 1.629273 2.097459 2.410165 2.065891 1.754037 2.017467 1.727375 2.387936 3.241634 2.031228 1.568378 2.324409 2.812594 2.425858 2.240117 2.560601 2.662397 3.069428 2.720744 3.027732 3.000525 3.027665 3.010420 3.073134 2.789756 2.551966 2.502952 2.571210 2.580699 2.567972 2.618368 2.713447 2.577466 2.628837 2.701807 2.818981 2.774620 2.696880 4.922565 57.407827 57.404243 57.411585 57.401997 57.396348 57.380817 57.374069 57.394117 105.848392 3.858231608008D+02 PT573.900S Tue May 2 23:50:44 2017 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 O C C C C 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0.72471 0.48525 -0.00422 -0.40378 0.98047 0.45307 1.08997 0.07992 -1.26593 0.34385 0.15625 -0.91337 -0.23343 -0.39403 -0.30383 0.39506 -0.28166 -0.01906 -0.69048 -1.40961 -1.05552 1.01673 1.15213 -1.14114 -1.12016 -1.39704 -0.58095 -0.65851 -0.51967 0.14161 0.07198 -0.15356 0.00193 -1.28776 -0.11395 -0.06505 -0.02387 0.00902 0.00042 -0.00526 0.00201 0.01614 -0.09654 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13258 0.85914 0.98174 0.86470 1.33211 1.09001 0.93269 0.42974 0.22432 0.34862 1.17429 0.81423 0.72710 0.64037 0.86546 0.88066 0.91909 0.07627 0.14191 0.19098 1.17433 0.81431 0.72680 0.60025 0.84833 0.87602 0.92008 0.03873 0.13694 0.21183 1.17426 0.81426 0.72585 0.64566 0.85985 0.88199 0.93508 0.08625 0.11262 0.21492 1.17449 0.81408 0.75699 0.48296 0.89754 0.81419 0.85981 0.03939 0.19030 0.15738 1.17447 0.81411 0.75437 0.48200 0.89467 0.81983 0.86285 0.03809 0.20141 0.15211 1.17429 0.81420 0.73199 0.61830 0.86155 0.90030 0.91342 0.03607 0.15812 0.22668 1.17426 0.81437 0.72536 0.68353 0.87431 0.90939 0.91618 0.14681 0.21544 0.22679 1.17471 0.81402 0.80043 0.47199 0.94317 0.87343 0.63564 0.12731 0.05114 0.16640 0.51008 0.29754 0.51341 0.28639 0.51348 0.27416 0.51429 0.28839 0.50788 0.26869 0.51173 0.26420 0.51549 0.25856 0.51579 0.26058 0.50376 0.25081 0.50427 0.26417 0.51097 0.27848 0.51106 0.27042 0.51061 0.28118 0.51110 0.31754 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 O C C C C C C C C H H H H H H H H H H H H H H -0.195642 -0.430359 -0.347629 -0.450741 -0.187136 -0.193899 -0.434908 -0.686441 -0.058238 0.192384 0.200200 0.212356 0.197322 0.223438 0.224077 0.225954 0.223629 0.245435 0.231563 0.210556 0.218512 0.208212 0.171356 0.00000 6.53835329e-01 -1.00616024e+00 9.38810369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6619 -2.5574 0.2386 3.0593 -64.5198 -57.5477 -54.5444 10.9644 -0.2998 1.4479 -5.6492 1.3229 4.3262 10.9644 -0.2998 1.4479 24.4777 1.3305 2.3839 -5.4696 -44.7440 6.0405 -11.3459 0.4889 0.4458 0.2430 -3699.3728 -204.0483 -115.2321 201.2586 -27.9357 -5.4782 3.0444 -9.6002 1.6961 -619.1905 -574.6618 -47.0579 -1.1683 -5.3354 -8.6618 0 -387.9110319 2.357E-9 3.868E-5 -4.2000091,0.9835738,3.2164353,8.1517704,-0.2228664,1.0764488 C01 [X(C8H14O1)] 0.6538353 -1.0061602 0.093881 @ 0.000019383 -0.000062683 0.000008211 0.000084809 0.000044039 -0.000014106 -0.000063736 -0.000046055 0.000012855 -0.000042207 -0.000003236 0.000019571 -0.000038594 -0.000009547 -0.000019556 0.000034768 0.000012368 0.000004862 0.000141357 -0.000065066 0.000036841 0.000003121 0.000004308 0.000002642 -0.000090577 0.000160436 -0.000020900 -0.000009936 -0.000041516 0.000007162 -0.000019402 -0.000010298 -0.000026173 0.000011113 0.000034145 -0.000003371 0.000016309 0.000008329 0.000028047 0.000007701 0.000013907 -0.000003996 0.000007201 -0.000000567 0.000028746 0.000006430 0.000008571 0.000026077 -0.000000410 -0.000000960 -0.000026248 -0.000020085 -0.000013183 -0.000024102 -0.000027451 0.000018165 -0.000042828 -0.000006282 0.000003797 -0.000020129 -0.000002986 0.000024389 0.000008128 0.000000158 -0.000017981 0.000009011 -0.000010683 -0.000061362 0.000009259 112.08500000000001 AuxInfo=1/0/N:8,3,2,5,6,4,7,9,1/CRV:4.3,5.3,8.3,9.1/rA:23O1CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s4;s3;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000033001 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:8,3,2,5,6,4,7,9,1/CRV:4.3,5.3,8.3,9.1/rA:23O1CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s4;s3;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23308.inp" -scrdir="/scratch/" chk=000033001-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 000033001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000038 0.032921 0.005335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.513770e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 403.8451886393 118 272 118 35 35 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 0 112.08500000000001 AuxInfo=1/0/N:8,3,2,5,6,4,7,9,1/CRV:4.3,5.3,8.3,9.1/rA:23O1CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s4;s3;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.851554 0.000000 7.765227 1.553629 0.000000 2.905504 3.971855 4.932370 0.000000 5.387056 1.514055 2.556787 2.551890 0.000000 4.402130 2.554520 3.647110 1.514230 1.359032 0.000000 2.461957 4.925360 6.133134 1.545901 3.630093 2.539059 0.000000 9.233073 2.575735 1.543705 6.359193 3.927820 4.974083 7.453226 0.000000 1.254521 6.349812 7.459498 2.578236 4.965431 3.909783 1.517829 8.846507 0.000000 7.363238 1.111304 2.172351 4.586520 2.158712 3.259871 5.333665 2.766645 6.765929 0.000000 7.074104 1.108064 2.187518 4.195310 2.159930 2.681505 4.994970 2.819076 6.474458 1.779949 0.000000 7.555149 2.180996 1.107424 4.786716 2.803681 3.596116 6.108798 2.186525 7.361281 3.085771 2.525452 0.000000 7.769628 2.184367 1.108765 5.083236 2.767800 4.007732 6.343950 2.182696 7.568007 2.536026 3.098208 1.774225 0.000000 2.762687 4.588562 5.342247 1.108454 3.262410 2.167105 2.165135 6.778713 2.768118 5.364610 4.710746 4.966989 5.538885 0.000000 2.893529 4.198137 5.003481 1.105330 2.684681 2.164032 2.178203 6.497203 2.843398 4.710760 4.679624 4.935365 4.908728 1.768461 0.000000 5.316710 2.229299 2.888280 2.772935 1.102836 2.120945 3.901218 4.314636 5.046090 2.589487 3.126108 3.217116 2.651259 3.526348 2.441310 0.000000 4.898527 2.778775 3.918595 2.231837 2.121695 1.102991 2.878287 5.041369 4.284353 3.531031 2.440596 3.780001 4.533467 2.599306 3.129835 3.096097 0.000000 3.173761 4.825233 6.153354 2.202210 3.618906 2.825590 1.111147 7.399518 2.138069 5.000888 4.974282 6.326510 6.307168 3.098899 2.538893 3.797917 3.248003 0.000000 3.154691 5.086844 6.362086 2.204960 4.003865 2.768617 1.112386 7.566582 2.131764 5.533836 4.909805 6.290735 6.750633 2.572519 3.109905 4.528922 2.658088 1.759732 0.000000 9.451395 2.837657 2.198551 6.550933 4.260706 5.088659 7.549948 1.106371 8.988193 3.118299 2.629953 2.555645 3.109188 6.913154 6.865262 4.876307 4.912415 7.545116 7.499869 0.000000 9.933108 3.540500 2.202235 7.109772 4.750915 5.800627 8.311260 1.105365 9.650193 3.788821 3.830265 2.532983 2.533240 7.433838 7.176420 5.012555 5.911388 8.317860 8.466208 1.786652 0.000000 9.622340 2.843599 2.198533 6.770548 4.236934 5.389316 7.742797 1.106566 9.158441 2.578457 3.192772 3.111385 2.545356 7.335019 6.843355 4.518711 5.518421 7.529970 7.893306 1.786065 1.787347 0.000000 2.063643 7.131949 8.347192 3.577182 5.820189 4.766708 2.232268 9.675709 1.122435 7.450366 7.188861 8.310735 8.489957 3.824106 3.875109 5.938921 5.021228 2.514700 2.523069 9.769454 10.534019 9.923298 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:8,3,2,5,6,4,7,9,1/CRV:4.3,5.3,8.3,9.1/rA:23O1CCCC3C3CCC3HHHHHHHHHHHHHH/rB:;s2;;s2;s4s5;s4;s3;s1s7;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 7.9529976 0.3976236 0.3882700 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= 3403 NPrTT= 16884 LenC2= 3107 LenP2D= 10757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.63D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.665422297796 -387.748145174497 -0.082722876700 -387.824713736116 -0.076568561620 -387.373520342912 0.451193393205 -387.870406760665 -0.496886417753 -387.908810918727 -0.038404158062 -387.910734012599 -0.001923093873 -387.910802393908 -0.000068381308 -387.910808242026 -0.000005848119 -387.911030730495 -0.000222488468 -387.911029921342 0.000000809152 -387.911030885636 -0.000000964294 -387.911030890860 -0.000000005223 -387.911030897062 -0.000000006203 -387.911030898241 -0.000000001178 -387.911030898245 -0.000000000004 -387.911030898245 0.000000000000 -387.911030898 17 3.858231770079e+02 -1.709887551545e+03 5.323081549991e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25685399. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25680701. 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= 7021 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= 4.03D-15 1.39D-09 XBig12= 1.34D+02 6.99D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 3.72D+01 1.36D+00. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 6.51D-02 3.67D-02. 68 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 2.77D-05 7.24D-04. 29 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 1.14D-09 3.03D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 5.42D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 307 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.008 0.517 77.849 -6.275 1.885 69.349 168.930 6.132 140.659 -21.723 5.874 122.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.600S Tue May 2 23:52:46 2017 -18.76993 -9.99208 -9.91534 -9.90099 -9.89857 -9.89745 -9.89420 -9.89170 -9.88164 -0.96066 -0.73839 -0.71523 -0.67636 -0.62665 -0.57685 -0.52364 -0.50171 -0.49360 -0.43452 -0.42459 -0.40572 -0.39184 -0.37887 -0.36687 -0.35550 -0.33902 -0.33520 -0.32408 -0.31407 -0.30021 -0.29508 -0.28580 -0.28119 -0.21763 -0.20257 -0.07679 -0.01560 0.08251 0.09191 0.09868 0.10733 0.11504 0.12752 0.13243 0.14186 0.15122 0.15648 0.16729 0.17083 0.17829 0.18428 0.18832 0.19862 0.21119 0.21399 0.22258 0.23781 0.26100 0.26537 0.27242 0.27866 0.28684 0.29563 0.30714 0.32433 0.33379 0.34243 0.36218 0.37281 0.38033 0.38889 0.39513 0.42185 0.43190 0.45322 0.45654 0.47371 0.50231 0.51120 0.56099 0.56857 0.61095 0.62796 0.67228 0.68968 0.72318 0.80091 0.83985 0.87058 0.87395 0.92958 0.94723 0.98635 0.99369 1.00489 1.03178 1.05492 1.06795 1.09048 1.10952 1.12106 1.14958 1.16012 1.21182 1.26778 1.36496 1.38710 1.40777 1.60817 22.38061 22.44784 22.53615 22.57667 22.63034 22.65624 22.66435 22.73513 41.48898 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 O C C C C C C C C H H H H H H H H H H H H H H -0.195642 -0.430352 -0.347620 -0.450732 -0.187138 -0.193898 -0.434904 -0.686445 -0.058238 0.192384 0.200196 0.212354 0.197318 0.223436 0.224073 0.225952 0.223626 0.245434 0.231560 0.210555 0.218512 0.208212 0.171356 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.195642 -0.037772 0.062052 -0.003223 0.038814 0.029728 0.042090 -0.049165 0.113117 0.00000 6.49675131e-01 1.00948749e+00 -8.67763849e-02 1.27008274e+02 5.16535130e-01 7.78491261e+01 -6.27540387e+00 1.88508002e+00 6.93489986e+01 -0.0001 0.0009 0.0012 4.2319 9.6509 31.3243 41.1477 53.1835 67.9085 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 39.2258 52.6702 67.7806 86.4569 102.5699 166.1824 177.1437 220.7214 269.8564 280.2326 306.9163 450.3065 505.8254 661.7142 680.0934 737.9670 772.1615 847.8656 870.9053 886.4954 903.5192 977.1414 980.7099 1032.3544 1052.5259 1067.5397 1095.1494 1100.2940 1131.1536 1177.1065 1222.6405 1253.2734 1259.2379 1271.9561 1281.6645 1299.7892 1316.0156 1340.8905 1355.0800 1375.1424 1387.2445 1424.0440 1459.7534 1462.4954 1473.2750 1476.0904 1485.4027 1643.6288 1687.2300 2852.3273 2951.6905 2955.3124 2972.4112 2978.0382 2985.0119 2996.9260 3009.4964 3035.2948 3047.7159 3061.4086 3069.4185 3073.0994 3073.5865 3.7153 2.9323 3.3947 2.1796 2.6140 1.7918 4.5064 1.1510 2.2189 2.1704 2.9323 4.1866 2.8294 1.2005 3.7131 1.1377 1.4846 1.3837 1.4904 1.9392 2.2547 1.1134 1.8503 1.7383 2.2384 2.7952 2.0943 2.6201 1.7012 1.6428 1.3623 1.3220 1.2221 1.2355 1.1373 1.2232 1.3379 1.5165 1.5842 1.2199 1.2131 1.0908 1.0864 1.0893 1.0576 1.0428 1.0800 7.5952 6.5978 1.0841 1.0616 1.0626 1.0356 1.0614 1.0660 1.0916 1.0957 1.1015 1.0952 1.0959 1.0976 1.0955 1.0963 0.0034 0.0048 0.0092 0.0096 0.0162 0.0292 0.0833 0.0330 0.0952 0.1004 0.1627 0.5002 0.4265 0.3097 1.0119 0.3650 0.5215 0.5861 0.6660 0.8979 1.0845 0.6263 1.0485 1.0915 1.4610 1.8769 1.4799 1.8689 1.2825 1.3411 1.1998 1.2234 1.1418 1.1777 1.1007 1.2176 1.3652 1.6065 1.7140 1.3592 1.3755 1.3033 1.3640 1.3727 1.3525 1.3387 1.4040 12.0891 11.0662 5.1964 5.4494 5.4678 5.3909 5.5463 5.5960 5.7763 5.8469 5.9791 5.9939 6.0516 6.0925 6.0954 6.1018 0.6804 4.3706 1.7775 0.0613 1.0305 2.1753 8.7981 0.0602 0.3760 1.1961 5.9970 1.2816 2.5095 9.5161 5.3272 7.1625 1.2205 4.0967 0.5354 4.2772 11.7526 52.6342 5.0758 11.0281 2.2798 4.7202 3.8526 5.2940 1.1839 0.9952 1.2440 10.2159 6.7076 2.2567 0.6795 0.0393 13.0628 7.9910 3.2913 5.6976 10.8398 35.1517 5.5802 14.6766 2.9085 12.5717 15.9510 133.7340 0.0146 168.7525 25.6302 37.3507 49.3261 32.4680 15.7039 11.5598 5.8076 15.8647 5.2753 3.9345 18.0630 106.8855 87.7952 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.02 0.22 0.03 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.23 0.03 0.05 -0.15 0.01 -0.04 -0.15 0.00 -0.02 -0.07 -0.01 -0.01 0.22 -0.02 0.01 0.12 0.10 0.09 0.05 -0.03 -0.04 0.04 -0.11 -0.09 -0.10 0.09 0.09 -0.09 0.03 -0.16 -0.32 0.02 0.08 -0.34 0.07 0.15 -0.23 -0.02 -0.14 -0.07 -0.12 0.02 -0.07 0.11 -0.05 -0.04 -0.11 -0.11 0.30 -0.04 -0.03 0.21 0.09 0.09 0.31 -0.03 0.01 0.18 -0.09 0.11 0.12 -0.02 -0.01 0.14 0.06 0.02 -0.10 -0.02 -0.09 0.00 0.00 -0.05 0.09 -0.02 -0.12 0.09 0.05 -0.05 -0.15 0.03 0.10 -0.07 0.01 0.05 -0.11 -0.09 0.16 0.22 -0.03 -0.15 0.25 0.14 -0.15 -0.18 0.07 0.16 -0.22 -0.12 -0.03 0.00 0.02 -0.12 0.03 0.03 0.01 0.04 -0.04 -0.18 0.14 0.11 -0.16 -0.20 0.09 0.04 -0.23 0.03 -0.06 0.07 0.10 0.12 -0.26 -0.07 0.30 0.02 0.09 0.08 -0.29 0.09 -0.12 0.09 0.03 0.08 0.12 -0.06 -0.04 -0.07 0.01 0.10 -0.01 0.00 0.17 0.06 -0.02 0.15 0.05 -0.05 0.02 -0.11 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