Gaussian 09 GINC-KIMIK2075 CBGUSER 000138296 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:8,7,2,5,1,6,4,3/CRV:4.3,6.3,7.3,8.3/rA:20CCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s3;s4;s1;s1;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21213.inp" -scrdir="/scratch/" chk=000138296.chk nprocshared=4 mem=3GB #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 000138296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 4 4 4 5 6 7 7 7 8 8 8 2 3 9 10 5 11 12 6 7 5 6 8 13 14 15 16 17 18 19 20 1.5378 1.5091 1.0978 1.0971 1.5004 1.0972 1.0966 1.3441 1.4994 1.3433 1.4497 1.4983 1.0866 1.0862 1.0948 1.0951 1.0947 1.0953 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 1 5 5 11 1 1 6 5 5 6 2 2 4 3 3 4 3 3 3 15 15 16 4 4 4 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 5 11 12 11 12 12 6 7 7 6 8 8 4 13 13 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 115.011 108.9637 108.2794 108.0115 109.8174 106.4189 114.8654 109.3017 108.8021 107.9378 109.2379 106.3602 121.4189 116.4391 122.1333 120.3051 122.7586 116.9255 122.8209 117.0062 120.1652 122.2128 120.3967 117.3843 110.2944 112.133 110.2621 107.7399 108.5423 107.7488 110.5511 110.6348 111.9251 108.4848 107.5449 107.5584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 9 10 10 10 2 2 9 9 10 10 1 1 11 11 12 12 1 1 7 7 1 1 1 6 6 6 6 6 8 8 5 5 8 8 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 5 11 12 5 11 12 5 11 12 6 7 6 7 6 7 4 13 4 13 4 13 4 14 4 14 15 16 17 15 16 17 2 13 2 13 3 14 3 14 18 19 20 18 19 20 20.7511 -100.7142 143.5313 -100.6549 137.8798 22.1253 143.9875 22.5222 -93.2323 -14.4651 166.5892 107.457 -71.4887 -136.8783 44.176 -14.2436 166.7584 107.9619 -71.0361 -136.7895 44.2125 -0.4204 -179.4931 178.4647 -0.6079 -61.3154 178.6109 58.548 119.7471 -0.3266 -120.3895 -0.569 178.3985 -179.3348 -0.3673 8.7301 -172.1707 -172.4341 6.6651 -120.698 119.104 -0.834 60.4972 -59.7009 -179.6389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2584 LenP2D= 9517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.21D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00736 0.00775 0.01138 0.01234 0.01479 0.01687 0.01937 0.02284 0.03784 0.04305 0.05482 0.05879 0.06723 0.07047 0.07138 0.07261 0.09275 0.09285 0.09675 0.11971 0.15434 0.15808 0.15993 0.15995 0.16002 0.16007 0.16141 0.16438 0.20323 0.21449 0.23428 0.24493 0.25011 0.28584 0.30085 0.31301 0.31801 0.32732 0.33386 0.33961 0.33985 0.34074 0.34143 0.34203 0.34216 0.34234 0.34286 0.34766 0.35171 0.35598 0.37345 0.53502 0.56427 RFO step: Lambda=-1.13677585D-07. 1 2 3 0.00161891 0.00000198 0.00000000 0.00000333 0.00000295 0.00000295 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.92396 2.88768 2.10393 2.09225 2.87599 2.10450 2.09055 2.58729 2.85605 2.58779 2.79828 2.86697 2.07454 2.07714 2.09501 2.08645 2.09639 2.09325 2.09407 2.08596 1.95810 1.91144 1.92224 1.88577 1.92850 1.85447 1.94784 1.90913 1.91889 1.89817 1.93238 1.85488 2.07033 2.05603 2.15456 2.08039 2.14392 2.05871 2.10611 2.07252 2.10246 2.13168 2.09246 2.05865 1.94191 1.95479 1.93543 1.88646 1.85499 1.88633 1.94180 1.93825 1.94799 1.86246 1.88556 1.88440 0.78162 -1.31968 2.93293 -1.31226 2.86963 0.83905 2.93756 0.83626 -1.19432 -0.55188 2.65948 1.55688 -1.51494 -2.70431 0.50705 -0.55091 2.66005 1.55680 -1.51543 -2.69453 0.51643 0.02853 -3.08212 3.09615 -0.01450 -1.11765 3.05196 0.94309 2.09735 -0.01623 -2.12510 0.03380 3.10483 -3.08842 -0.01739 0.25707 -2.91489 -2.90295 0.20828 -2.11535 2.09599 -0.00772 1.04538 -1.02647 -3.13017 0.00010 -0.00005 -0.00005 0.00002 -0.00001 -0.00004 0.00002 -0.00002 0.00006 -0.00004 0.00009 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00029 -0.00012 0.00001 -0.00008 -0.00010 0.00000 -0.00007 -0.00006 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00013 0.00032 -0.00014 0.00002 -0.00030 -0.00004 0.00014 0.00033 -0.00010 0.00000 -0.00031 -0.00006 0.00008 -0.00011 0.00000 0.00006 -0.00004 -0.00002 0.00006 -0.00012 0.00003 0.00003 -0.00004 0.00001 -0.00005 -0.00009 0.00010 -0.00001 0.00008 -0.00002 -0.00011 0.00007 0.00003 0.00007 -0.00003 -0.00004 -0.00077 -0.00108 -0.00114 -0.00110 -0.00141 -0.00148 -0.00116 -0.00148 -0.00154 0.00054 0.00068 0.00104 0.00118 0.00085 0.00098 0.00061 0.00060 0.00111 0.00110 0.00086 0.00085 -0.00005 -0.00001 -0.00020 -0.00016 -0.00009 0.00002 0.00004 0.00004 0.00015 0.00017 -0.00012 -0.00013 0.00015 0.00014 -0.00014 -0.00019 -0.00040 -0.00045 -0.00009 -0.00015 -0.00017 0.00018 0.00012 0.00009 0.00032 -0.00011 -0.00034 0.00019 0.00007 -0.00032 0.00019 -0.00001 0.00039 -0.00011 0.00030 0.00011 0.00004 -0.00004 -0.00007 0.00010 -0.00015 0.00000 -0.00010 0.00007 0.00038 -0.00022 -0.00037 0.00018 0.00012 -0.00011 0.00050 -0.00038 -0.00022 -0.00002 0.00017 -0.00009 0.00049 -0.00032 -0.00014 0.00002 0.00025 -0.00025 0.00036 -0.00039 0.00003 -0.00001 0.00008 -0.00006 0.00000 -0.00004 -0.00020 -0.00005 0.00041 -0.00010 -0.00010 0.00003 0.00004 0.00027 -0.00014 -0.00010 -0.00243 -0.00248 -0.00203 -0.00276 -0.00281 -0.00235 -0.00228 -0.00233 -0.00187 0.00179 0.00132 0.00188 0.00141 0.00191 0.00144 0.00157 0.00154 0.00141 0.00137 0.00138 0.00135 -0.00021 -0.00071 0.00028 -0.00022 0.00076 0.00085 0.00115 0.00023 0.00033 0.00062 -0.00004 -0.00003 -0.00088 -0.00086 -0.00072 -0.00022 0.00008 0.00058 0.00191 0.00161 0.00170 0.00108 0.00078 0.00087 0.00061 -0.00023 -0.00034 0.00011 -0.00003 -0.00032 0.00012 -0.00006 0.00039 -0.00015 0.00030 0.00009 0.00003 -0.00005 -0.00009 0.00008 -0.00017 -0.00004 -0.00011 0.00008 0.00052 0.00011 -0.00051 0.00020 -0.00019 -0.00015 0.00064 -0.00004 -0.00032 -0.00002 -0.00014 -0.00015 0.00059 -0.00043 -0.00014 0.00008 0.00021 -0.00028 0.00044 -0.00050 0.00007 0.00002 0.00004 -0.00005 -0.00005 -0.00013 -0.00010 -0.00006 0.00049 -0.00012 -0.00021 0.00010 0.00007 0.00035 -0.00016 -0.00014 -0.00320 -0.00356 -0.00317 -0.00386 -0.00422 -0.00383 -0.00345 -0.00380 -0.00341 0.00233 0.00199 0.00292 0.00258 0.00275 0.00241 0.00217 0.00214 0.00251 0.00248 0.00224 0.00220 -0.00027 -0.00072 0.00008 -0.00038 0.00066 0.00087 0.00118 0.00027 0.00048 0.00079 -0.00017 -0.00016 -0.00073 -0.00072 -0.00086 -0.00041 -0.00032 0.00013 0.00182 0.00146 0.00152 0.00126 0.00090 0.00096 2.92457 2.88745 2.10360 2.09236 2.87596 2.10418 2.09067 2.58723 2.85643 2.58764 2.79858 2.86707 2.07456 2.07709 2.09491 2.08653 2.09622 2.09321 2.09396 2.08603 1.95862 1.91155 1.92174 1.88597 1.92832 1.85432 1.94849 1.90908 1.91857 1.89815 1.93224 1.85473 2.07092 2.05560 2.15442 2.08047 2.14413 2.05843 2.10654 2.07202 2.10252 2.13170 2.09250 2.05860 1.94186 1.95466 1.93533 1.88639 1.85548 1.88621 1.94159 1.93835 1.94806 1.86280 1.88539 1.88426 0.77842 -1.32324 2.92976 -1.31612 2.86541 0.83522 2.93411 0.83246 -1.19773 -0.54955 2.66147 1.55980 -1.51236 -2.70156 0.50946 -0.54874 2.66219 1.55931 -1.51295 -2.69230 0.51863 0.02826 -3.08284 3.09623 -0.01487 -1.11699 3.05282 0.94427 2.09762 -0.01575 -2.12430 0.03363 3.10468 -3.08915 -0.01811 0.25621 -2.91530 -2.90326 0.20841 -2.11353 2.09745 -0.00620 1.04665 -1.02556 -3.12921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.007528 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.669188e-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 1 1 1 1 2 2 2 3 3 4 4 4 5 6 7 7 7 8 8 8 2 3 9 10 5 11 12 6 7 5 6 8 13 14 15 16 17 18 19 20 1.5473 1.5281 1.1134 1.1072 1.5219 1.1137 1.1063 1.3691 1.5114 1.3694 1.4808 1.5171 1.0978 1.0992 1.1086 1.1041 1.1094 1.1077 1.1081 1.1038 -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 = 0.0001|-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 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 2 2 2 3 3 9 1 1 1 5 5 11 1 1 6 5 5 6 2 2 4 3 3 4 3 3 3 15 15 16 4 4 4 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 5 11 12 11 12 12 6 7 7 6 8 8 4 13 13 4 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.1907 109.5177 110.1365 108.0464 110.4952 106.2532 111.603 109.3848 109.9445 108.7572 110.717 106.2766 118.6212 117.8019 123.4471 119.1979 122.8378 117.9554 120.671 118.7466 120.4618 122.1362 119.8889 117.9521 111.2633 112.0015 110.8919 108.0859 106.283 108.0788 111.2567 111.0536 111.6114 106.7109 108.0344 107.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 9 9 9 10 10 10 2 2 9 9 10 10 1 1 11 11 12 12 1 1 7 7 1 1 1 6 6 6 6 6 8 8 5 5 8 8 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 5 11 12 5 11 12 5 11 12 6 7 6 7 6 7 4 13 4 13 4 13 4 14 4 14 15 16 17 15 16 17 2 13 2 13 3 14 3 14 18 19 20 18 19 44.7836 -75.612 168.0443 -75.1868 164.4176 48.0739 168.3099 47.9143 -68.4294 -31.6206 152.3768 89.2027 -86.7998 -154.9457 29.0517 -31.5648 152.4097 89.1981 -86.8275 -154.3854 29.5891 1.6345 -176.5925 177.3963 -0.8307 -64.0365 174.8642 54.035 120.1693 -0.93 -121.7592 1.9367 177.8939 -176.9536 -0.9964 14.729 -167.0111 -166.3265 11.9333 -121.2006 120.0912 -0.4425 59.8961 -58.8121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:8,7,2,5,1,6,4,3/CRV:4.3,6.3,7.3,8.3/rA:20CCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s3;s4;s1;s1;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.537828 0.000000 1.509131 2.569983 0.000000 2.904220 2.498162 2.446550 0.000000 2.560613 1.500444 2.849509 1.343325 0.000000 2.489720 2.888172 1.344059 1.449732 2.423147 0.000000 2.557486 3.921260 1.499414 3.837194 4.348169 2.489694 0.000000 4.393814 3.893578 3.765876 1.498310 2.495520 2.512746 4.993753 0.000000 1.097842 2.160429 2.123045 3.495292 3.135621 3.102050 2.886826 4.908179 0.000000 1.097098 2.151022 2.145629 3.808004 3.398118 3.282428 2.715865 5.298976 1.757775 0.000000 2.164327 1.097230 3.148589 3.110905 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-0.00280 0.01949 -0.00865 0.01074 0.02505 -0.01856 0.00771 -0.03211 -0.02714 0.00863 0.00741 0.07027 0.09909 -0.05357 0.10336 -0.10015 0.02903 0.07632 0.01209 -0.00061 -0.01649 0.05925 -0.22480 0.14270 -0.69228 -0.21599 -0.27592 0.73191 0.36595 -0.17810 0.08069 -1.33779 0.02477 0.15020 0.72946 -0.03278 -0.18774 0.55122 0.43551 0.25052 0.84733 0.56713 0.25230 0.08296 -0.61394 0.41204 1.01236 0.05999 0.34985 -0.11669 0.98080 -0.18754 -0.16991 0.37358 1.27930 0.13546 -0.11923 -0.01812 -0.17410 0.03269 -0.13592 0.51615 -0.54382 0.23916 0.20524 -0.10179 -0.08654 -0.29568 -1.41204 -0.39352 0.21866 -0.13300 0.14149 0.18582 0.30780 -1.16926 -1.32988 0.37361 -0.47414 1.68243 -0.06322 0.87336 0.24437 0.74420 -0.31087 0.01694 -0.02836 -0.02530 -0.00086 -0.11960 0.04345 0.07970 -0.09819 0.01046 1 C 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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17422 0.81419 0.72494 0.63852 0.89318 0.87647 0.92492 0.16572 0.08767 0.22332 1.17422 0.81423 0.72620 0.61709 0.86421 0.90431 0.92484 0.04711 0.17281 0.19942 1.17442 0.81402 0.75772 0.33981 0.92422 0.89110 0.75139 -0.09243 -0.19224 0.17120 1.17437 0.81403 0.75760 0.33043 0.89680 0.93282 0.77422 -0.16301 -0.17849 0.20435 1.17436 0.81407 0.74462 0.53463 0.90332 0.92659 0.78287 0.18655 0.09924 0.26037 1.17433 0.81394 0.74698 0.55273 0.92326 0.92797 0.79591 0.10326 0.24716 0.27177 1.17417 0.81429 0.72670 0.71873 0.90227 0.92107 0.92459 0.18495 0.22632 0.22917 1.17417 0.81428 0.72614 0.71887 0.89897 0.92308 0.92482 0.18231 0.23023 0.22671 0.51666 0.26203 0.51708 0.26885 0.51722 0.26268 0.51763 0.26950 0.52210 0.25309 0.52218 0.23892 0.51288 0.26460 0.51463 0.25402 0.51282 0.26569 0.51309 0.26252 0.51336 0.26379 0.51485 0.26412 0.6134 0.2266 0.0295 0.6546 -46.8524 -46.5759 -51.2252 0.5205 -0.0572 0.1907 1.3654 1.6420 -3.0074 0.5205 -0.0572 0.1907 -3.9196 1.0865 0.3276 -1.8591 1.7842 -0.2548 2.1633 2.1147 -0.5162 -0.3429 -883.2132 -492.6761 -82.9891 -9.5250 -1.9021 -8.0270 3.6526 1.8259 -1.2495 -232.2946 -160.3230 -95.5369 -0.8957 -0.7370 4.4847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,2,5,1,6,4,3/CRV:4.3,6.3,7.3,8.3/rA:20CCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s3;s4;s1;s1;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.547295 0.000000 1.528097 2.552496 0.000000 2.890361 2.513503 2.494823 0.000000 2.538566 1.521910 2.893117 1.369401 0.000000 2.492786 2.868489 1.369136 1.480786 2.458944 0.000000 2.602623 3.895097 1.511356 3.906520 4.401978 2.537663 0.000000 4.382194 3.934774 3.832408 1.517136 2.535771 2.569188 5.091887 0.000000 1.113354 2.187411 2.151447 3.256349 2.914196 2.987411 3.065215 4.612904 0.000000 1.107172 2.190768 2.178451 3.920071 3.486770 3.375100 2.703086 5.428777 1.776343 0.000000 2.185911 1.113652 2.930407 3.018850 2.155558 3.247520 4.108865 4.383870 3.093152 2.449796 0.000000 2.187632 1.106272 3.495911 3.387835 2.175141 3.893170 4.753051 4.690089 2.449245 2.585322 1.776135 0.000000 3.508912 2.264601 3.988939 2.145852 1.097798 3.467650 5.498635 2.768251 3.754460 4.396164 2.779287 2.494910 0.000000 3.503710 3.949264 2.140697 2.219635 3.425022 1.099176 2.767136 2.742542 3.952593 4.289651 4.221735 4.987845 4.344026 0.000000 2.927166 4.113683 2.174520 4.555785 4.870934 3.267595 1.108630 5.823126 3.597239 2.640747 4.065723 4.933944 5.952192 3.534576 0.000000 3.548089 4.702127 2.180257 4.160004 4.937748 2.682293 1.104102 5.090866 3.973071 3.776496 4.880363 5.643701 6.019066 2.448212 1.791115 0.000000 2.849303 4.338969 2.170409 4.534835 4.934808 3.272567 1.109362 5.715635 2.940774 2.841268 4.728900 5.021840 6.002414 3.554265 1.774658 1.791626 0.000000 4.756678 4.586685 4.098840 2.178815 3.271503 2.872155 5.209440 1.107698 4.778821 5.834946 5.187870 5.298709 3.552136 2.848904 6.087846 5.101788 5.686624 0.000000 4.981757 4.552930 4.207198 2.176595 3.263492 2.861523 5.311663 1.108132 5.380879 5.947645 4.774922 5.417550 3.532468 2.704383 5.956590 5.140712 6.077390 1.777879 0.000000 4.928685 4.186800 4.660248 2.180312 2.669176 3.507377 6.022209 1.103840 5.103646 5.974789 4.639962 4.747949 2.438058 3.818363 6.707514 6.119738 6.611487 1.789563 1.789163 0.000000 3.1466352 1.6671359 1.1392792 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2581 LenP2D= 9487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.60D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.359572695536 -311.435166858721 -0.075594163185 -311.572081092153 -0.136914233432 -311.569709445418 0.002371646735 -311.575982444360 -0.006272998942 -311.576130485677 -0.000148041317 -311.576137547104 -0.000007061427 -311.576141390070 -0.000003842966 -311.576227743903 -0.000086353833 -311.576227909788 -0.000000165885 -311.576227892535 0.000000017254 -311.576227917141 -0.000000024606 -311.576227918320 -0.000000001179 -311.576227918341 -0.000000000021 -311.576227918344 -0.000000000004 -311.576227918343 0.000000000001 -311.576227918 16 3.103309434826e+02 -1.443472298284e+03 4.611590339747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15918084. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.41324059e-01 8.91622170e-02 1.16221620e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002026185 0.000223280 0.001750877 -0.000756117 0.002587109 -0.001794164 0.016414647 0.000897526 -0.003714801 -0.010969831 -0.009358041 -0.000976963 -0.003320963 0.015083632 0.003827832 -0.003895497 -0.008533801 -0.000061467 -0.002887710 -0.001966372 -0.000683622 -0.005542431 0.002754117 0.000182383 0.005123723 0.000522399 0.007566132 0.007629348 0.000891605 -0.001687008 -0.000367402 0.005248789 -0.007616352 -0.001230712 0.007093808 0.002101139 -0.007075240 0.003862416 0.000244291 0.001174259 -0.008421584 -0.000123784 0.007621652 0.002769814 -0.004696997 -0.001253882 -0.005666146 -0.000305408 0.007551709 0.002028180 0.005716594 -0.000481352 -0.006682804 0.004787928 -0.000967732 -0.006795792 -0.004730713 -0.004740283 0.003461864 0.000214104 0.016414647 0.005346301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -311.582888025355 -311.582895659103 -0.000007633749 -311.582895505822 0.000000153281 -311.582895705452 -0.000000199630 -311.582895715906 -0.000000010454 -311.582895716411 -0.000000000505 -311.582895716471 -0.000000000061 -311.582895716481 -0.000000000010 -311.582895716 8 3.098176709681e+02 -1.435382550180e+03 4.574166995529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15917403. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -9.903052 -9.897075 -9.892225 -9.891082 -9.887102 -9.883827 -9.883120 -9.881534 -0.757403 -0.695291 -0.673258 -0.612761 -0.603384 -0.540306 -0.494975 -0.434654 -0.410705 -0.393364 -0.382099 -0.358977 -0.355009 -0.349552 -0.340772 -0.331367 -0.317685 -0.304551 -0.277293 -0.267191 -0.243567 -0.167108 -0.041633 0.047495 0.095184 0.098573 0.108251 0.130877 0.135955 0.143783 0.149866 0.159337 0.167309 0.170595 0.179472 0.189894 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1.214232 1.247414 1.314439 1.299660 1.383041 1.464842 1.493862 1.495164 1.615599 1.796140 2.095101 1.806361 1.687988 1.553486 1.452373 2.417508 1.705409 1.775976 2.212214 2.342756 1.770632 2.150189 2.778094 1.883705 2.483402 2.845309 1.928469 2.073012 3.118365 3.142345 3.010916 3.043446 3.001208 2.975332 3.130716 2.550529 2.562341 2.586323 2.598246 2.644191 2.719484 2.644839 2.569696 2.643106 2.582467 2.704381 2.775043 57.410638 57.407226 57.411619 57.390895 57.388527 57.388210 57.402013 57.383827 3.098176709681D+02 PT482.700S 2017-07-12T16:22:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.523165 -0.444454 0.460792 0.456892 -0.426622 -0.557308 -0.822262 -0.819595 0.221313 0.214070 0.220099 0.212872 0.224814 0.238900 0.222524 0.231355 0.221493 0.224389 0.222856 0.221037 0.00000 -9.88383 -9.88312 -9.88153 -0.75740 -0.69529 -0.67326 -0.61276 -0.60338 -0.54031 -0.49498 -0.43465 -0.41070 -0.39336 -0.38210 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103 104 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 -9.90305 -9.89708 -9.89222 -9.89108 -9.88710 -9.88383 -9.88312 -9.88153 -0.75740 -0.69529 -0.67326 -0.61276 -0.60338 -0.54031 -0.49498 -0.43465 -0.41070 -0.39336 -0.38210 -0.35898 -0.35501 -0.34955 -0.34077 -0.33137 -0.31769 -0.30455 -0.27729 -0.26719 -0.24357 -0.16711 -0.04163 0.04750 0.09518 0.09857 0.10825 0.13088 0.13595 0.14378 0.14987 0.15934 0.16731 0.17059 0.17947 0.18989 0.19673 0.20431 0.21376 0.21957 0.23019 0.24153 0.25282 0.26463 0.27300 0.29996 0.31342 0.33435 0.33767 0.35203 0.36218 0.37352 0.38709 0.39191 0.40793 0.41361 0.44220 0.46285 0.48780 0.49918 0.51175 0.51672 0.55199 0.59740 0.64502 0.66738 0.69232 0.70011 0.79945 0.88034 0.90608 0.93025 0.95611 0.97726 1.01154 1.02610 1.07451 1.08043 1.08753 1.09307 1.11469 1.15977 1.16171 1.25206 1.28356 1.29560 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-0.76703 0.19832 0.20035 0.08800 -0.23937 -0.18324 -0.36717 -1.38905 -0.25113 -0.15932 -0.28066 -0.14614 -0.06822 -0.82128 -1.09862 -0.54530 -1.34694 -0.75467 0.73774 1.08561 -0.82380 0.22126 0.64272 -0.09400 0.06255 -0.02890 -0.01550 0.00600 -0.10327 0.06955 0.06568 -0.09633 0.01281 1 C 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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17428 0.81421 0.72311 0.66404 0.89265 0.86675 0.90936 0.16718 0.10308 0.21386 1.17428 0.81426 0.72500 0.63539 0.85620 0.89956 0.91055 0.05483 0.17609 0.19753 1.17447 0.81406 0.75836 0.36408 0.91234 0.87885 0.74882 -0.10429 -0.17118 0.16724 1.17443 0.81409 0.75683 0.37305 0.88255 0.92075 0.76589 -0.15544 -0.16853 0.20102 1.17442 0.81411 0.74593 0.55092 0.89424 0.91341 0.77540 0.17686 0.08734 0.26498 1.17438 0.81401 0.74545 0.57956 0.90743 0.91512 0.79317 0.08493 0.23118 0.27410 1.17421 0.81432 0.72420 0.73604 0.89293 0.91651 0.91675 0.18664 0.23487 0.23206 1.17421 0.81431 0.72379 0.73374 0.89024 0.91652 0.91827 0.18210 0.23143 0.22951 0.50830 0.27467 0.51319 0.27672 0.50836 0.27838 0.51348 0.27990 0.51642 0.25922 0.51606 0.25817 0.50741 0.26825 0.51081 0.25973 0.50714 0.27014 0.50816 0.26785 0.50821 0.27052 0.51103 0.26866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.528526 -0.443690 0.457247 0.435361 -0.397604 -0.519334 -0.828531 -0.814133 0.217029 0.210087 0.213267 0.206622 0.224363 0.225773 0.224332 0.229453 0.222718 0.223984 0.221271 0.220310 0.00000 2.26348494e-01 3.04117848e-02 2.16907133e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5753 0.0773 0.0551 0.5831 -46.3477 -46.7344 -51.7748 0.4693 -0.1329 0.3107 1.9380 1.5512 -3.4892 0.4693 -0.1329 0.3107 -2.6290 0.5646 1.2114 -2.2458 1.0888 0.4733 1.7681 0.9554 -0.9642 -0.3473 -895.1606 -482.5562 -92.8408 -8.8469 4.0345 -7.6760 4.0520 9.2162 -3.8378 -232.9196 -168.3980 -99.2386 -0.5451 1.3676 3.7624 0 -311.5828957 6.642E-9 4.605E-5 1.4408309,1.1532682,-2.5940991,0.3489233,-0.0987755,0.2310076 C01 [X(C8H12)] 0.2263485 0.0304118 0.0216907 @ 0.000095793 -0.000105558 0.000064090 -0.000096601 0.000038907 -0.000051468 -0.000107859 0.000076571 0.000030565 -0.000088141 0.000116966 0.000014911 0.000021312 -0.000061449 -0.000002189 0.000100505 -0.000076094 -0.000022142 0.000117334 0.000010532 0.000010203 0.000024574 -0.000064485 -0.000016430 0.000007741 0.000006997 -0.000046029 0.000013191 0.000006673 -0.000014587 -0.000001818 0.000000968 0.000044114 -0.000008911 0.000009548 0.000019428 -0.000000542 0.000015827 -0.000012590 -0.000002900 0.000013576 -0.000013598 -0.000027890 -0.000003999 0.000002051 -0.000004393 -0.000016018 -0.000007577 -0.000033500 -0.000011705 -0.000003805 0.000005620 0.000026015 0.000007594 0.000001580 0.000011833 0.000004292 -0.000015096 0.000004897 -0.000006835 96.0856 AuxInfo=1/0/N:8,7,2,5,1,6,4,3/CRV:4.3,6.3,7.3,8.3/rA:20CCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s3;s4;s1;s1;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000138296 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,7,2,5,1,6,4,3/CRV:4.3,6.3,7.3,8.3/rA:20CCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s3;s4;s1;s1;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17621.inp" -scrdir="/scratch/" chk=000138296-Freq.chk nprocshared=8 mem=21GB #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 000138296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000138 0.000047 0.008852 0.002564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.538060e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 356.5652951020 104 240 104 30 30 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 20 20 20 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 96.0856 AuxInfo=1/0/N:8,7,2,5,1,6,4,3/CRV:4.3,6.3,7.3,8.3/rA:20CCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s3;s4;s1;s1;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.547295 0.000000 1.528096 2.552496 0.000000 2.890361 2.513504 2.494823 0.000000 2.538566 1.521911 2.893117 1.369400 0.000000 2.492786 2.868488 1.369135 1.480787 2.458944 0.000000 2.602622 3.895096 1.511356 3.906520 4.401978 2.537663 0.000000 4.382194 3.934775 3.832408 1.517136 2.535771 2.569188 5.091887 0.000000 1.113353 2.187410 2.151447 3.256349 2.914195 2.987411 3.065215 4.612904 0.000000 1.107173 2.190768 2.178451 3.920072 3.486771 3.375099 2.703086 5.428777 1.776343 0.000000 2.185911 1.113651 2.930407 3.018849 2.155558 3.247520 4.108865 4.383870 3.093151 2.449796 0.000000 2.187632 1.106271 3.495911 3.387835 2.175141 3.893169 4.753050 4.690089 2.449244 2.585322 1.776134 0.000000 3.508913 2.264602 3.988939 2.145852 1.097798 3.467650 5.498635 2.768252 3.754460 4.396164 2.779287 2.494910 0.000000 3.503710 3.949264 2.140697 2.219634 3.425021 1.099176 2.767137 2.742542 3.952593 4.289650 4.221735 4.987844 4.344026 0.000000 2.927165 4.113682 2.174519 4.555785 4.870934 3.267595 1.108630 5.823125 3.597239 2.640747 4.065722 4.933944 5.952192 3.534575 0.000000 3.548088 4.702127 2.180257 4.160005 4.937748 2.682293 1.104102 5.090865 3.973071 3.776496 4.880363 5.643701 6.019067 2.448212 1.791114 0.000000 2.849302 4.338968 2.170409 4.534835 4.934808 3.272566 1.109361 5.715635 2.940774 2.841268 4.728900 5.021840 6.002414 3.554266 1.774658 1.791626 0.000000 4.756677 4.586685 4.098840 2.178815 3.271502 2.872155 5.209440 1.107698 4.778821 5.834946 5.187870 5.298709 3.552136 2.848904 6.087845 5.101788 5.686624 0.000000 4.981757 4.552930 4.207198 2.176594 3.263491 2.861524 5.311664 1.108131 5.380879 5.947645 4.774922 5.417550 3.532468 2.704383 5.956590 5.140713 6.077390 1.777879 0.000000 4.928685 4.186801 4.660248 2.180312 2.669176 3.507378 6.022210 1.103841 5.103646 5.974790 4.639962 4.747950 2.438059 3.818363 6.707514 6.119739 6.611488 1.789562 1.789163 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:8,7,2,5,1,6,4,3/CRV:4.3,6.3,7.3,8.3/rA:20CCC3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s3;s4;s1;s1;s2;s2;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.1466358 1.6671358 1.1392791 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= 2628 NPrTT= 13084 LenC2= 2581 LenP2D= 9487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.60D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.383446041895 -311.451884343386 -0.068438301491 -311.578768385191 -0.126884041805 -311.575494765685 0.003273619506 -311.582696393407 -0.007201627721 -311.582856881890 -0.000160488483 -311.582860872037 -0.000003990148 -311.582864221351 -0.000003349314 -311.582897812268 -0.000033590917 -311.582897906207 -0.000000093940 -311.582897886748 0.000000019459 -311.582897912711 -0.000000025962 -311.582897913226 -0.000000000516 -311.582897913253 -0.000000000027 -311.582897913257 -0.000000000004 -311.582897913259 -0.000000000002 -311.582897913 16 3.098176666158e+02 -1.435382589206e+03 4.574167295745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15917787. IVT= 52670 IEndB= 52670 NGot= 2818572288 MDV= 2803611089 LenX= 2803611089 LenY= 2803599832 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15917070. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.52D-15 1.59D-09 XBig12= 1.80D+02 9.43D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.52D-15 1.59D-09 XBig12= 6.30D+01 2.10D+00. 60 vectors produced by pass 2 Test12= 3.52D-15 1.59D-09 XBig12= 1.16D-01 3.96D-02. 60 vectors produced by pass 3 Test12= 3.52D-15 1.59D-09 XBig12= 1.57D-05 4.68D-04. 23 vectors produced by pass 4 Test12= 3.52D-15 1.59D-09 XBig12= 7.45D-10 2.68D-06. 3 vectors produced by pass 5 Test12= 3.52D-15 1.59D-09 XBig12= 2.36D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 266 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.384 -0.112 92.692 0.764 0.768 56.039 179.116 -2.105 169.955 3.924 1.729 90.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT322.500S 2017-07-12T16:23:06.000+02:00 -9.90305 -9.89708 -9.89222 -9.89108 -9.88710 -9.88383 -9.88312 -9.88153 -0.75740 -0.69529 -0.67326 -0.61276 -0.60338 -0.54031 -0.49497 -0.43465 -0.41071 -0.39336 -0.38210 -0.35898 -0.35501 -0.34955 -0.34077 -0.33137 -0.31768 -0.30455 -0.27729 -0.26719 -0.24357 -0.16711 -0.04163 0.04750 0.09518 0.09857 0.10825 0.13088 0.13595 0.14378 0.14987 0.15934 0.16731 0.17060 0.17947 0.18989 0.19673 0.20431 0.21377 0.21957 0.23019 0.24153 0.25283 0.26463 0.27300 0.29997 0.31342 0.33435 0.33768 0.35202 0.36218 0.37352 0.38709 0.39191 0.40793 0.41361 0.44220 0.46284 0.48780 0.49918 0.51175 0.51672 0.55199 0.59740 0.64502 0.66738 0.69232 0.70012 0.79944 0.88034 0.90608 0.93026 0.95612 0.97726 1.01155 1.02609 1.07451 1.08043 1.08753 1.09307 1.11469 1.15977 1.16171 1.25206 1.28356 1.29560 1.31756 1.41643 22.36042 22.53400 22.59948 22.63299 22.63653 22.66722 22.72642 22.76920 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 C C C C C C C C H H H H H H H H H H H H -0.528564 -0.443642 0.457249 0.435355 -0.397630 -0.519328 -0.828531 -0.814118 0.217037 0.210091 0.213262 0.206619 0.224369 0.225769 0.224333 0.229451 0.222719 0.223980 0.221270 0.220309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.101435 -0.023761 0.457249 0.435355 -0.173261 -0.293559 -0.152028 -0.148559 0.00000 2.26489383e-01 2.57668832e-02 2.56190410e-02 1.05383909e+02 -1.11879295e-01 9.26921545e+01 7.64085955e-01 7.68477579e-01 5.60392781e+01 -17.8133 -8.6259 -0.0002 0.0001 0.0007 11.5595 133.5705 150.9356 169.1663 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 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 133.5622 150.9305 169.1645 201.7224 260.2658 263.2379 377.7292 395.3183 468.2724 489.2759 570.2270 607.8953 755.9332 788.4637 859.9610 866.5930 891.3052 953.6884 995.6644 1009.1815 1021.3086 1046.7078 1055.0725 1083.5073 1148.4749 1163.4733 1220.9294 1226.9272 1291.5853 1326.3802 1358.7394 1370.5195 1393.4130 1394.6621 1448.7663 1456.4631 1460.3251 1462.9478 1468.2938 1472.4593 1629.3768 1676.2141 2926.5334 2935.8564 2952.4933 2962.2824 3019.5802 3021.6582 3028.4905 3034.9889 3076.1898 3079.7677 3098.6889 3117.3136 1.8604 1.6383 1.2411 1.2860 1.9913 2.3342 2.3958 2.3282 3.8096 4.6671 2.4238 2.6776 2.0575 1.2568 1.4037 2.3644 2.4026 2.2606 1.5155 1.6655 1.7590 1.5612 1.7617 1.9007 1.3449 1.2399 1.4161 2.9073 1.2665 1.5473 1.8341 2.2571 1.2408 1.2691 1.0810 1.0885 1.0578 1.0467 1.0777 1.0684 6.6882 6.2703 1.0707 1.0641 1.0381 1.0373 1.0950 1.0927 1.0916 1.0970 1.0978 1.0982 1.0910 1.0923 0.0196 0.0220 0.0209 0.0308 0.0795 0.0953 0.2014 0.2144 0.4922 0.6583 0.4643 0.5830 0.6927 0.4603 0.6116 1.0462 1.1245 1.2114 0.8852 0.9994 1.0810 1.0078 1.1554 1.3147 1.0452 0.9889 1.2438 2.5785 1.2448 1.6039 1.9950 2.4979 1.4194 1.4544 1.3368 1.3604 1.3290 1.3198 1.3688 1.3648 10.4617 10.3800 5.4030 5.4039 5.3318 5.3630 5.8823 5.8784 5.8988 5.9533 6.1206 6.1370 6.1721 6.2542 0.1979 2.8572 2.3241 1.2468 1.6790 1.6431 0.9390 1.2027 2.5016 0.3627 6.9899 1.8987 6.6546 28.6885 8.8889 2.5283 2.2966 0.9070 3.8704 8.5542 3.1504 13.0105 3.0199 3.6274 1.8348 2.0423 6.8428 3.9822 2.1751 1.0454 2.7081 7.7744 16.4710 6.7620 11.3563 6.3579 16.5791 11.7593 11.5066 14.2421 8.0809 13.7153 30.4783 52.9128 57.3904 39.4751 16.0682 53.0060 41.3325 28.6036 26.4612 22.5326 35.4425 21.5108 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.03 0.17 0.05 -0.04 -0.05 -0.01 -0.01 0.04 0.00 0.00 -0.02 0.02 0.00 -0.11 0.00 0.00 -0.03 0.01 0.05 -0.10 0.00 0.02 0.09 -0.35 -0.11 0.17 0.00 0.00 0.42 0.19 -0.15 -0.05 0.02 0.00 -0.15 0.02 0.02 -0.16 0.00 0.01 -0.13 -0.02 0.20 -0.05 0.05 0.07 -0.28 0.03 -0.09 -0.09 -0.06 0.28 0.28 0.07 -0.22 0.27 -0.01 0.04 -0.15 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