Gaussian 09 GINC-KIMIK2081 CBGUSER 000013627 EM64L-G09RevD.01 20-Apr-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 120.107 0 1 AuxInfo=1/0/N:8,9,10,2,7,6,5,3,4,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;;;s1s4;s1s3;s3s4;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8743.inp" -scrdir="/scratch/" chk=000013627.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 000013627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 2 5 6 8 11 12 6 7 9 5 7 10 13 14 15 16 17 18 19 20 21 22 23 24 1.4917 1.3949 1.3949 1.5247 1.0973 1.0973 1.3949 1.3949 1.4915 1.3948 1.3949 1.4915 1.0876 1.0877 1.0875 1.0952 1.0945 1.0954 1.0953 1.0946 1.0954 1.0944 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 2 2 5 1 1 1 8 8 11 6 6 7 5 5 7 1 1 4 1 1 3 3 3 4 2 2 2 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 8 11 12 11 12 12 7 9 9 7 10 10 4 13 13 3 14 14 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 120.0103 119.9949 119.9948 112.7142 109.8701 109.8632 109.3128 109.3118 105.5139 119.9976 119.9925 120.0099 119.9914 120.0076 120.001 120.0108 120.0205 119.9687 119.9985 120.0231 119.9784 120.0069 119.9933 119.9994 111.1893 110.2311 111.1894 108.1151 107.8887 108.1068 111.176 110.0636 111.1419 108.6837 106.9694 108.7044 110.0607 111.1447 111.1637 108.7068 108.6944 106.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 5 5 5 6 6 6 2 2 6 6 2 2 5 5 1 1 1 11 11 11 12 12 12 7 7 9 9 6 6 9 9 6 6 6 7 7 7 7 7 10 10 5 5 10 10 5 5 5 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 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 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 11 12 8 11 12 4 13 4 13 3 14 3 14 16 17 18 16 17 18 16 17 18 1 14 1 14 4 15 4 15 19 20 21 19 20 21 1 13 1 13 3 15 3 15 22 23 24 22 23 24 -89.9461 147.8785 32.223 90.0014 -32.174 -147.8295 179.9507 -0.0377 0.0032 -179.9852 -179.9467 0.0377 0.0007 179.9852 -60.1183 179.9961 60.1209 62.3705 -57.5151 -177.3903 177.4026 57.517 -62.3583 0.0007 -179.9837 179.98 -0.0044 -0.0062 -179.7721 -179.9855 0.2486 -149.8825 89.6385 -30.8444 30.0968 -90.3822 149.135 -0.0086 179.9798 -179.9851 0.0033 0.0101 179.776 179.9866 -0.2475 -89.8668 30.6189 149.6507 90.1567 -149.3576 -30.3258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3787 LenP2D= 13326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.40D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00439 0.00865 0.00876 0.00878 0.01597 0.01655 0.01670 0.01992 0.02156 0.02156 0.02157 0.02162 0.02168 0.04225 0.05156 0.05565 0.05620 0.06808 0.07183 0.07277 0.07278 0.09375 0.12858 0.15597 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16051 0.16708 0.20923 0.23440 0.23456 0.23663 0.24978 0.24991 0.24995 0.29094 0.33169 0.33286 0.33799 0.33980 0.34104 0.34197 0.34201 0.34203 0.34208 0.34215 0.34284 0.34299 0.34352 0.34858 0.35087 0.35096 0.36127 0.42515 0.42531 0.46474 0.46476 0.46486 0.48594 RFO step: Lambda=-1.98905614D-07. 1 2 0.00066451 0.00000031 0.00000035 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A40 A41 A42 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 D50 D51 2.87839 2.67785 2.67778 2.93327 2.09237 2.09237 2.67768 2.67824 2.87294 2.67762 2.67830 2.87294 2.07594 2.07595 2.07543 2.08858 2.08984 2.08858 2.08729 2.09322 2.08738 2.09322 2.08736 2.08730 2.10615 2.10619 2.07014 1.96233 1.91651 1.91652 1.90111 1.90111 1.86353 2.06885 2.10792 2.10628 2.06884 2.10798 2.10623 2.11917 2.08169 2.08232 2.11917 2.08169 2.08232 2.12017 2.08150 2.08151 1.93471 1.93747 1.93472 1.88854 1.87786 1.88853 1.94547 1.93890 1.94654 1.87201 1.88566 1.87176 1.93890 1.94653 1.94548 1.87181 1.87196 1.88567 -1.55005 2.61355 0.56955 1.55075 -0.56885 -2.61285 3.10126 -0.03854 -0.00036 -3.14016 -3.10125 0.03853 0.00037 3.14015 -1.04212 3.14159 1.04212 1.08624 -1.01323 -3.11270 3.11270 1.01323 -1.08624 0.00449 -3.13529 -3.11937 0.02404 -0.00958 3.13393 3.11429 -0.02538 -2.64336 1.55309 -0.53404 0.51635 -1.57038 2.62567 -0.00451 3.13529 3.11934 -0.02405 0.00959 -3.13392 -3.11428 0.02540 -1.55727 0.52991 2.63923 1.56619 -2.62981 -0.52049 0.00002 0.00003 0.00003 0.00019 -0.00005 -0.00005 0.00005 0.00005 0.00001 0.00005 0.00005 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00010 0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00018 -0.00003 -0.00003 0.00028 -0.00016 -0.00016 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00009 -0.00007 -0.00009 -0.00012 0.00002 -0.00011 0.00002 -0.00011 -0.00012 0.00004 0.00005 -0.00009 -0.00042 0.00021 0.00021 -0.00014 -0.00014 0.00030 -0.00015 0.00009 0.00007 -0.00015 0.00008 0.00007 0.00012 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 0.00016 -0.00008 -0.00008 -0.00021 0.00010 -0.00021 0.00014 0.00005 0.00014 0.00018 -0.00013 0.00021 -0.00025 0.00022 -0.00026 -0.00013 0.00021 0.00018 -0.00026 -0.00025 0.00022 -0.00001 0.00029 -0.00032 -0.00001 0.00030 -0.00031 -0.00048 -0.00048 -0.00049 -0.00050 0.00048 0.00048 0.00049 0.00049 0.00010 0.00000 -0.00011 0.00000 -0.00010 -0.00021 0.00020 0.00010 -0.00001 -0.00011 -0.00011 -0.00004 -0.00004 -0.00030 -0.00053 -0.00036 -0.00060 -0.00049 -0.00021 0.00007 -0.00042 -0.00014 0.00013 0.00010 0.00011 0.00004 0.00005 0.00030 0.00053 0.00036 0.00060 0.00020 -0.00008 0.00048 0.00013 -0.00015 0.00041 -0.00013 0.00007 0.00007 0.00051 -0.00002 -0.00002 0.00013 0.00010 -0.00009 0.00013 0.00010 -0.00009 -0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00010 0.00000 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00012 -0.00031 0.00013 0.00013 0.00003 0.00003 0.00001 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 -0.00010 0.00004 0.00005 -0.00010 0.00004 0.00005 -0.00006 0.00003 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00011 -0.00001 0.00007 -0.00001 0.00010 -0.00001 -0.00017 0.00001 -0.00001 0.00010 0.00007 0.00001 -0.00002 -0.00017 0.00020 0.00028 0.00011 -0.00026 -0.00018 -0.00035 0.00001 -0.00032 0.00046 0.00014 -0.00001 0.00032 -0.00047 -0.00013 -0.00005 -0.00001 0.00004 -0.00007 -0.00003 0.00002 -0.00003 0.00002 0.00007 0.00024 -0.00009 0.00034 0.00001 0.00000 -0.00001 -0.00010 -0.00011 -0.00077 -0.00080 -0.00087 -0.00067 -0.00069 -0.00077 -0.00023 0.00009 -0.00034 -0.00001 0.00000 0.00000 0.00010 0.00011 0.00074 0.00081 0.00071 0.00063 0.00071 0.00061 0.00005 0.00004 0.00004 0.00079 -0.00018 -0.00018 0.00010 0.00009 -0.00007 0.00010 0.00009 -0.00007 -0.00003 -0.00003 -0.00001 -0.00010 -0.00012 -0.00010 -0.00011 0.00012 -0.00011 0.00012 -0.00011 -0.00011 -0.00002 -0.00002 0.00003 -0.00073 0.00034 0.00034 -0.00011 -0.00011 0.00031 -0.00009 0.00008 0.00000 -0.00009 0.00008 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00010 -0.00005 -0.00005 -0.00024 0.00009 -0.00024 0.00013 0.00015 0.00013 0.00024 -0.00013 0.00032 -0.00026 0.00006 -0.00025 -0.00013 0.00031 0.00025 -0.00025 -0.00027 0.00005 0.00019 0.00057 -0.00020 -0.00027 0.00012 -0.00066 -0.00047 -0.00080 -0.00003 -0.00036 0.00047 0.00081 0.00002 0.00036 0.00005 -0.00001 -0.00007 -0.00007 -0.00013 -0.00019 0.00018 0.00012 0.00006 0.00013 -0.00020 0.00030 -0.00004 -0.00030 -0.00054 -0.00046 -0.00070 -0.00127 -0.00101 -0.00081 -0.00110 -0.00084 -0.00064 -0.00013 0.00020 -0.00030 0.00004 0.00030 0.00054 0.00046 0.00070 0.00093 0.00073 0.00119 0.00076 0.00056 0.00102 2.87844 2.67789 2.67782 2.93406 2.09219 2.09219 2.67778 2.67833 2.87287 2.67772 2.67839 2.87287 2.07591 2.07592 2.07542 2.08848 2.08972 2.08848 2.08717 2.09335 2.08727 2.09335 2.08725 2.08719 2.10613 2.10617 2.07017 1.96160 1.91686 1.91686 1.90100 1.90100 1.86384 2.06876 2.10800 2.10628 2.06875 2.10805 2.10624 2.11919 2.08167 2.08232 2.11919 2.08168 2.08232 2.12027 2.08145 2.08146 1.93447 1.93756 1.93448 1.88866 1.87802 1.88866 1.94571 1.93877 1.94686 1.87174 1.88572 1.87150 1.93877 1.94685 1.94573 1.87155 1.87169 1.88572 -1.54986 2.61412 0.56934 1.55048 -0.56873 -2.61350 3.10079 -0.03934 -0.00038 -3.14052 -3.10078 0.03934 0.00039 3.14051 -1.04207 3.14158 1.04205 1.08617 -1.01336 -3.11289 3.11288 1.01335 -1.08618 0.00462 -3.13550 -3.11907 0.02400 -0.00988 3.13339 3.11383 -0.02608 -2.64462 1.55209 -0.53485 0.51526 -1.57122 2.62503 -0.00464 3.13550 3.11904 -0.02401 0.00988 -3.13339 -3.11381 0.02610 -1.55634 0.53065 2.64043 1.56695 -2.62925 -0.51946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000028 0.003240 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.810967e-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 R23 R24 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 2 5 6 8 11 12 6 7 9 5 7 10 13 14 15 16 17 18 19 20 21 22 23 24 1.5232 1.4171 1.417 1.5522 1.1072 1.1072 1.417 1.4173 1.5203 1.4169 1.4173 1.5203 1.0985 1.0985 1.0983 1.1052 1.1059 1.1052 1.1045 1.1077 1.1046 1.1077 1.1046 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 2 2 5 1 1 1 8 8 11 6 6 7 5 5 7 1 1 4 1 1 3 3 3 4 2 2 2 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 8 11 12 11 12 12 7 9 9 7 10 10 4 13 13 3 14 14 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 120.6737 120.676 118.6102 112.4332 109.8081 109.8083 108.9257 108.9253 106.7725 118.5361 120.775 120.681 118.5357 120.7781 120.6783 121.4198 119.272 119.3082 121.4194 119.2722 119.3084 121.4766 119.2613 119.2619 110.8505 111.0088 110.8512 108.2052 107.5936 108.2047 111.467 111.091 111.5287 107.2581 108.0406 107.2438 111.0908 111.528 111.4675 107.2466 107.2554 108.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 5 5 5 6 6 6 2 2 6 6 2 2 5 5 1 1 1 11 11 11 12 12 12 7 7 9 9 6 6 9 9 6 6 6 7 7 7 7 7 10 10 5 5 10 10 5 5 5 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 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 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 8 11 12 8 11 12 4 13 4 13 3 14 3 14 16 17 18 16 17 18 16 17 18 1 14 1 14 4 15 4 15 19 20 21 19 20 21 1 13 1 13 3 15 3 15 22 23 24 22 23 -88.811 149.7451 32.6325 88.8513 -32.5925 -149.7051 177.6893 -2.208 -0.0205 -179.9178 -177.6887 2.2076 0.0211 179.9173 -59.7091 180.0 59.7092 62.237 -58.0539 -178.3446 178.3447 58.0538 -62.237 0.2573 -179.639 -178.7265 1.3772 -0.5488 179.5611 178.436 -1.4541 -151.4532 88.9857 -30.5983 29.5849 -89.9762 150.4397 -0.2583 179.639 178.7249 -1.3778 0.5494 -179.5606 -178.4349 1.4551 -89.2252 30.3618 151.217 89.7362 -150.6768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17437 0.81392 0.76204 0.33388 0.91578 0.93319 0.75475 -0.15542 -0.26829 0.17938 1.17420 0.81419 0.72366 0.66646 0.87827 0.93836 0.88794 0.10779 0.22880 0.13276 1.17437 0.81397 0.76127 0.33216 0.92609 0.91814 0.75696 -0.20851 -0.16009 0.19219 1.17437 0.81397 0.76127 0.33213 0.92614 0.91813 0.75698 -0.20846 -0.16018 0.19219 1.17431 0.81394 0.74677 0.55885 0.92243 0.93102 0.79693 0.16984 0.24207 0.26345 1.17431 0.81394 0.74676 0.55898 0.92239 0.93098 0.79691 0.16957 0.24193 0.26345 1.17431 0.81395 0.74690 0.56170 0.92884 0.92228 0.79821 0.26060 0.13786 0.25945 1.17423 0.81435 0.72905 0.66419 0.90886 0.92879 0.88120 0.19621 0.24320 0.14540 1.17415 0.81428 0.72561 0.71648 0.92620 0.90064 0.92884 0.22496 0.17971 0.23308 1.17415 0.81428 0.72562 0.71640 0.92626 0.90060 0.92891 0.22495 0.17971 0.23304 0.51859 0.27145 0.51857 0.27149 0.52115 0.23232 0.52111 0.23241 0.52119 0.23398 0.51478 0.26098 0.51614 0.26645 0.51471 0.26112 0.51444 0.26269 0.51235 0.25279 0.51451 0.26232 0.51240 0.25269 0.51453 0.26232 0.51445 0.26265 -0.0151 0.0003 -0.0483 0.0506 -56.8889 -56.7029 -64.3571 0.0018 -1.1905 0.0001 2.4274 2.6134 -5.0408 0.0018 -1.1905 0.0001 -11.0244 0.0018 -4.6334 -1.8252 -0.0029 -1.6763 -2.6114 0.0038 -1.5582 0.0010 -1332.2059 -874.8134 -150.9391 0.0178 -22.3403 -0.0055 -0.0036 -2.5269 -0.0028 -371.9599 -253.5847 -170.5028 0.0060 0.5284 0.0158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:8,9,10,2,7,6,5,3,4,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;;;s1s4;s1s3;s3s4;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.523181 0.000000 2.471670 3.865905 0.000000 2.471674 3.865881 2.472857 0.000000 1.417055 2.555457 2.834453 1.416934 0.000000 1.417023 2.555458 1.416968 2.834460 2.437016 0.000000 2.832934 4.355449 1.417261 1.417296 2.436207 2.436211 0.000000 2.556157 1.552220 4.634861 4.634567 3.395300 3.395669 5.122465 0.000000 3.864255 5.107793 1.520296 3.864325 4.354564 2.554129 2.553192 5.791232 0.000000 3.864290 5.107803 3.864296 1.520297 2.554141 4.354572 2.553188 5.790802 5.104053 0.000000 2.165426 1.107235 4.098973 4.604104 3.411048 2.702325 4.855542 2.179502 5.116207 5.937168 0.000000 2.165430 1.107236 4.604020 4.099048 2.702482 3.410910 4.855538 2.179499 5.936998 5.116390 1.777498 0.000000 2.176499 2.754143 3.932994 2.176786 1.098543 3.432385 3.432111 3.461398 5.453094 2.754868 3.734914 2.497356 0.000000 2.176475 2.754163 2.176820 3.933004 3.432394 1.098545 3.432111 3.462056 2.754840 5.453105 2.497066 3.734714 4.339116 0.000000 3.931197 5.453585 2.176346 2.176384 3.431481 3.431485 1.098272 6.179057 2.752243 2.752232 5.934715 5.934712 4.339010 4.339008 0.000000 2.822604 2.202761 4.382835 4.859670 3.824535 3.206814 5.067497 1.105229 5.330833 6.124939 2.543171 3.104545 4.142492 3.070318 6.069770 0.000000 3.515065 2.205271 5.660137 5.659887 4.353116 4.353407 6.190865 1.105893 6.765947 6.765576 2.518841 2.518836 4.264592 4.265136 7.259250 1.791159 0.000000 2.822616 2.202771 4.860041 4.382417 3.206278 3.824986 5.067500 1.105230 6.125502 5.330186 3.104554 2.543178 3.069312 4.143244 6.069774 1.783680 1.791155 0.000000 4.622451 5.955448 2.181834 4.114720 4.873532 3.428905 2.715404 6.522808 1.104544 5.132248 6.083882 6.764780 5.952491 3.751913 2.502222 6.029519 7.546651 6.718200 0.000000 4.356387 5.550278 2.179507 4.359893 4.852589 3.081554 3.087589 6.440678 1.107687 5.536828 5.417130 6.292285 5.929312 3.183975 3.193803 6.065426 7.358786 6.860952 1.781277 0.000000 4.119160 5.134005 2.182641 4.622590 4.875869 2.722213 3.425858 5.632813 1.104593 5.957518 5.010401 6.086043 5.954786 2.514737 3.744477 5.001030 6.535496 6.081748 1.787689 1.781152 0.000000 4.357637 5.552267 4.358623 2.179506 3.083272 4.852579 3.085869 6.442267 5.534821 1.107687 6.294236 5.419864 3.186955 5.929303 3.190846 6.861905 7.360736 6.066937 5.614365 5.763731 6.470472 0.000000 4.118551 5.132988 4.623104 2.182626 2.721275 4.875852 3.426595 5.632066 5.958371 1.104581 6.085047 5.008943 2.512963 5.954771 3.745690 6.081386 6.534544 5.000351 6.021598 6.472430 6.715643 1.781175 0.000000 4.621958 5.954573 4.115335 2.181849 3.428193 4.873577 2.716331 6.520664 5.133327 1.104554 6.764430 6.083266 3.750747 5.952539 2.503976 6.715868 7.544535 6.026701 4.922654 5.618753 6.020759 1.781254 1.787692 0.000000 1.5900614 1.0367287 0.6688226 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3785 LenP2D= 13259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 8.14D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -388.662404339828 -388.759238839309 -0.096834499481 -388.918984293576 -0.159745454268 -388.917839901857 0.001144391719 -388.919930844190 -0.002090942333 -388.919992995075 -0.000062150885 -388.919997705577 -0.000004710502 -388.919987401549 0.000010304028 -388.919987742199 -0.000000340649 -388.919987728899 0.000000013299 -388.919987782824 -0.000000053925 -388.919987783956 -0.000000001132 -388.919987784109 -0.000000000153 -388.919987784140 -0.000000000031 -388.919987784143 -0.000000000004 -388.919987784 15 3.874443221282e+02 -1.909767493152e+03 6.295818706388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.95463922e-03 1.34407692e-04 -1.90092054e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010471280 0.000055906 -0.006447692 0.007617605 -0.000046918 -0.008242456 -0.005400477 0.010581992 0.003322252 -0.005443345 -0.010601596 0.003334750 0.001464951 -0.002400343 0.000296551 0.001398183 0.002370720 0.000311597 -0.002967120 0.000057142 -0.000116367 0.005369813 -0.000100665 0.004177577 -0.003516886 0.006977763 0.004065111 -0.003406766 -0.006934653 0.004112867 0.002094846 0.006002222 -0.002636786 0.002102042 -0.005980802 -0.002631555 0.003346246 -0.005657603 -0.000467680 0.003305185 0.005608595 -0.000460867 -0.006234858 -0.000001943 0.001675415 -0.001475784 0.004859968 0.003909153 0.007860496 0.000004417 0.000296978 -0.001456491 -0.004767328 0.003838571 -0.006409379 0.000306741 0.001431566 -0.004063135 0.005592998 -0.005594088 0.002955144 0.005914294 0.000019762 -0.004126117 -0.005606083 -0.005666269 0.002962543 -0.005919326 0.000002633 -0.006447977 -0.000315498 0.001468978 0.010601596 0.004574147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -388.926969665876 -388.926988381046 -0.000018715170 -388.926988283926 0.000000097120 -388.926988480697 -0.000000196771 -388.926988485910 -0.000000005213 -388.926988486989 -0.000000001079 -388.926988487052 -0.000000000063 -388.926988487062 -0.000000000010 -388.926988487060 0.000000000002 -388.926988487 9 3.867453252746e+02 -1.892384501696e+03 6.213075757758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.905469 -9.905465 -9.902184 -9.893111 -9.888259 -9.888089 -9.888069 -9.885971 -9.885968 -9.880728 -0.771843 -0.709329 -0.698633 -0.651984 -0.615098 -0.605301 -0.561506 -0.507209 -0.499200 -0.436549 -0.421062 -0.389539 -0.373482 -0.370724 -0.362248 -0.360194 -0.347900 -0.343304 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17443 0.81398 0.75962 0.37382 0.90032 0.91881 0.75198 -0.14716 -0.25268 0.18465 1.17426 0.81422 0.72177 0.68483 0.86103 0.93269 0.87821 0.11015 0.22695 0.13378 1.17443 0.81403 0.75903 0.37172 0.91100 0.90352 0.75510 -0.19554 -0.15547 0.19383 1.17443 0.81403 0.75903 0.37173 0.91101 0.90350 0.75510 -0.19545 -0.15559 0.19383 1.17437 0.81398 0.74652 0.58135 0.91147 0.92236 0.78715 0.15290 0.22887 0.26773 1.17437 0.81398 0.74651 0.58141 0.91147 0.92236 0.78716 0.15263 0.22878 0.26771 1.17437 0.81399 0.74684 0.58276 0.91952 0.91048 0.78967 0.24982 0.11821 0.26530 1.17428 0.81438 0.72740 0.67731 0.90165 0.92299 0.86988 0.19720 0.24292 0.14727 1.17420 0.81432 0.72348 0.73171 0.91819 0.88852 0.92257 0.22804 0.18183 0.23460 1.17420 0.81432 0.72348 0.73171 0.91823 0.88848 0.92257 0.22805 0.18183 0.23458 0.51400 0.27952 0.51400 0.27952 0.51650 0.24815 0.51650 0.24817 0.51665 0.24985 0.51078 0.26685 0.51145 0.27459 0.51078 0.26685 0.51046 0.26693 0.50730 0.25961 0.51048 0.26659 0.50730 0.25961 0.51050 0.26658 0.51044 0.26693 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 24 C C C C C C C C C C H H H H H H H H H H H H H H 0.522248 -0.537891 0.468367 0.468390 -0.586692 -0.586379 -0.570952 -0.675282 -0.817452 -0.817453 0.206473 0.206477 0.235345 0.235337 0.233501 0.222368 0.213956 0.222371 0.222612 0.233089 0.222932 0.233091 0.222916 0.222629 0.00000 -1.54230414e-02 1.29299899e-04 -1.22206999e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0392 0.0003 -0.0311 0.0500 -56.5254 -56.1827 -64.9527 0.0008 -1.2488 0.0003 2.6949 3.0376 -5.7324 0.0008 -1.2488 0.0003 -11.1891 0.0039 -4.3481 -3.6240 -0.0058 -1.0795 -2.3608 0.0040 -1.8970 0.0022 -1371.1264 -898.2670 -157.2429 0.0419 -20.0190 0.0129 -0.0020 0.2524 -0.0109 -380.9755 -262.2793 -178.5512 0.0027 1.3616 0.0228 0 -388.9269885 2.037E-9 5.467E-5 2.0035621,2.2583528,-4.261915,0.0005704,-0.9284345,0.0001973 C01 [X(C10H14)] -0.015423 0.0001293 -0.0122207 @ 0.000003409 0.000000557 0.000025257 -0.000084703 0.000000079 -0.000300695 -0.000038427 0.000056846 -0.000006185 -0.000039658 -0.000057514 -0.000005771 0.000050311 -0.000028862 0.000006608 0.000050276 0.000027939 0.000006897 -0.000032808 0.000000321 0.000009504 0.000114384 0.000000180 0.000214426 0.000036231 -0.000039057 0.000085957 0.000038296 0.000039516 0.000085807 0.000009193 -0.000036361 0.000033136 0.000009054 0.000036249 0.000033574 -0.000011373 0.000015582 -0.000011852 -0.000011501 -0.000015296 -0.000011871 0.000017027 -0.000000070 0.000021105 0.000000365 -0.000016402 -0.000035859 -0.000030397 0.000000133 0.000001771 0.000000231 0.000016606 -0.000035882 0.000012239 0.000026757 -0.000030628 -0.000009524 0.000018720 -0.000015358 -0.000042305 -0.000001656 -0.000011835 -0.000010306 -0.000018664 -0.000015336 -0.000042193 0.000001728 -0.000012318 0.000012178 -0.000027328 -0.000030451 120.107 AuxInfo=1/0/N:8,9,10,2,7,6,5,3,4,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;;;s1s4;s1s3;s3s4;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000013627 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:8,9,10,2,7,6,5,3,4,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;;;s1s4;s1s3;s3s4;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9113.inp" -scrdir="/scratch/" chk=000013627-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 000013627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 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| 0.000302 0.000055 0.126277 0.035311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.521036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 495.4046072479 128 296 128 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 120.107 AuxInfo=1/0/N:8,9,10,2,7,6,5,3,4,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;;;s1s4;s1s3;s3s4;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.523180 0.000000 2.471671 3.865905 0.000000 2.471674 3.865881 2.472857 0.000000 1.417055 2.555457 2.834453 1.416934 0.000000 1.417023 2.555458 1.416968 2.834460 2.437016 0.000000 2.832935 4.355449 1.417261 1.417296 2.436207 2.436211 0.000000 2.556157 1.552221 4.634861 4.634567 3.395300 3.395669 5.122466 0.000000 3.864256 5.107793 1.520295 3.864325 4.354564 2.554130 2.553192 5.791232 0.000000 3.864290 5.107803 3.864296 1.520297 2.554141 4.354572 2.553188 5.790802 5.104053 0.000000 2.165425 1.107234 4.098973 4.604104 3.411048 2.702324 4.855542 2.179502 5.116206 5.937168 0.000000 2.165430 1.107236 4.604020 4.099047 2.702482 3.410910 4.855538 2.179500 5.936998 5.116390 1.777499 0.000000 2.176499 2.754143 3.932994 2.176785 1.098542 3.432384 3.432111 3.461398 5.453094 2.754868 3.734914 2.497355 0.000000 2.176475 2.754163 2.176820 3.933004 3.432393 1.098545 3.432112 3.462055 2.754840 5.453105 2.497065 3.734713 4.339115 0.000000 3.931197 5.453584 2.176346 2.176384 3.431481 3.431485 1.098271 6.179057 2.752243 2.752232 5.934714 5.934712 4.339009 4.339008 0.000000 2.822603 2.202762 4.382835 4.859669 3.824534 3.206813 5.067497 1.105228 5.330833 6.124939 2.543171 3.104545 4.142492 3.070318 6.069770 0.000000 3.515065 2.205272 5.660137 5.659887 4.353115 4.353407 6.190865 1.105894 6.765947 6.765576 2.518841 2.518836 4.264592 4.265136 7.259250 1.791160 0.000000 2.822616 2.202772 4.860042 4.382417 3.206278 3.824986 5.067500 1.105230 6.125502 5.330185 3.104554 2.543179 3.069312 4.143244 6.069774 1.783680 1.791155 0.000000 4.622451 5.955448 2.181834 4.114720 4.873532 3.428905 2.715404 6.522808 1.104544 5.132248 6.083882 6.764780 5.952491 3.751914 2.502222 6.029519 7.546651 6.718200 0.000000 4.356388 5.550277 2.179507 4.359893 4.852590 3.081554 3.087590 6.440678 1.107686 5.536829 5.417129 6.292285 5.929311 3.183975 3.193803 6.065425 7.358786 6.860952 1.781278 0.000000 4.119160 5.134005 2.182641 4.622589 4.875869 2.722212 3.425858 5.632813 1.104593 5.957518 5.010400 6.086042 5.954785 2.514737 3.744477 5.001029 6.535496 6.081748 1.787689 1.781152 0.000000 4.357637 5.552267 4.358623 2.179507 3.083273 4.852579 3.085869 6.442267 5.534821 1.107687 6.294236 5.419864 3.186955 5.929303 3.190846 6.861905 7.360735 6.066937 5.614366 5.763732 6.470473 0.000000 4.118551 5.132988 4.623104 2.182626 2.721275 4.875852 3.426595 5.632066 5.958371 1.104581 6.085047 5.008942 2.512963 5.954771 3.745690 6.081386 6.534544 5.000351 6.021598 6.472430 6.715642 1.781175 0.000000 4.621958 5.954572 4.115335 2.181850 3.428193 4.873577 2.716331 6.520664 5.133327 1.104554 6.764430 6.083266 3.750746 5.952539 2.503976 6.715868 7.544534 6.026701 4.922655 5.618754 6.020760 1.781254 1.787691 0.000000 C10H14 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 0 120.107 AuxInfo=1/0/N:8,9,10,2,7,6,5,3,4,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:s1;;;s1s4;s1s3;s3s4;s2;s3;s4;s2;s2;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5900613 1.0367287 0.6688226 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= 3916 NPrTT= 19558 LenC2= 3785 LenP2D= 13259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 8.14D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -388.692648228829 -388.779985272484 -0.087337043655 -388.926124766362 -0.146139493878 -388.925175281203 0.000949485159 -388.926908576650 -0.001733295448 -388.926976197840 -0.000067621190 -388.926980133238 -0.000003935398 -388.926988724980 -0.000008591742 -388.926988962704 -0.000000237723 -388.926988981673 -0.000000018969 -388.926989037796 -0.000000056123 -388.926989038724 -0.000000000928 -388.926989038914 -0.000000000190 -388.926989038934 -0.000000000020 -388.926989038936 -0.000000000002 -388.926989039 15 3.867453233553e+02 -1.892384485609e+03 6.213075659667e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35171695. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.49D-15 1.33D-09 XBig12= 2.05D+02 8.48D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.49D-15 1.33D-09 XBig12= 4.88D+01 1.52D+00. 72 vectors produced by pass 2 Test12= 4.49D-15 1.33D-09 XBig12= 1.37D-01 5.19D-02. 72 vectors produced by pass 3 Test12= 4.49D-15 1.33D-09 XBig12= 1.48D-05 5.55D-04. 34 vectors produced by pass 4 Test12= 4.49D-15 1.33D-09 XBig12= 1.97D-09 6.87D-06. 4 vectors produced by pass 5 Test12= 4.49D-15 1.33D-09 XBig12= 9.33D-14 3.80D-08. 1 vectors produced by pass 6 Test12= 4.49D-15 1.33D-09 XBig12= 1.43D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.101 0.003 122.586 5.587 0.001 66.744 223.231 0.009 223.993 18.605 0.002 104.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT668.800S 2017-04-20T20:00:53.000+02:00 -9.90547 -9.90546 -9.90218 -9.89311 -9.88826 -9.88809 -9.88807 -9.88597 -9.88597 -9.88073 -0.77184 -0.70933 -0.69863 -0.65198 -0.61510 -0.60530 -0.56151 -0.50721 -0.49920 -0.43655 -0.42106 -0.38954 -0.37348 -0.37072 -0.36225 -0.36019 -0.34790 -0.34330 -0.33804 -0.32264 -0.31659 -0.29530 -0.28448 -0.28100 -0.27690 -0.20248 -0.20206 -0.02458 -0.02349 0.08891 0.09482 0.10005 0.10530 0.11336 0.11842 0.14184 0.15162 0.15980 0.16057 0.16876 0.16883 0.17175 0.17390 0.18091 0.18793 0.19300 0.20526 0.21764 0.22509 0.23729 0.25090 0.26078 0.26770 0.26827 0.29149 0.29850 0.30097 0.31862 0.32664 0.33446 0.34651 0.34811 0.38408 0.39051 0.39268 0.40014 0.42279 0.43324 0.44348 0.45184 0.46201 0.46640 0.47964 0.49097 0.53052 0.53630 0.54458 0.60245 0.65403 0.66551 0.66920 0.67523 0.78587 0.80391 0.81320 0.87636 0.90392 0.92037 0.95503 0.97567 0.98116 1.00544 1.05596 1.07300 1.07599 1.08645 1.08689 1.09926 1.11764 1.11797 1.13326 1.13850 1.23803 1.26853 1.28791 1.31447 1.34832 1.45363 22.32572 22.54471 22.55992 22.60822 22.63770 22.64726 22.66590 22.70864 22.71235 22.81110 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 24 C C C C C C C C C C H H H H H H H H H H H H H H 0.522247 -0.537891 0.468367 0.468390 -0.586693 -0.586379 -0.570954 -0.675281 -0.817452 -0.817453 0.206473 0.206477 0.235346 0.235337 0.233502 0.222368 0.213956 0.222371 0.222612 0.233089 0.222932 0.233090 0.222916 0.222629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.522247 -0.124941 0.468367 0.468390 -0.351346 -0.351042 -0.337452 -0.016587 -0.138819 -0.138818 0.00000 1.54379707e-02 -1.27647194e-04 -1.22049621e-02 1.30100534e+02 3.11838476e-03 1.22585904e+02 5.58656106e+00 8.12931920e-04 6.67443997e+01 -39.2467 -18.3530 -8.8271 0.0005 0.0006 0.0006 10.9187 11.0042 45.8520 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 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|A|A|A -37.1985 -17.7258 44.3863 118.1106 196.3045 203.7317 216.5384 255.3000 287.2430 308.7023 446.3356 500.7512 505.0149 523.5503 553.9532 603.1465 714.2114 788.9844 863.2600 890.9936 897.6990 904.4337 937.9353 971.7351 989.8120 1015.6280 1029.0380 1044.6104 1049.6201 1065.3340 1067.7743 1175.7985 1176.5526 1244.2360 1296.6819 1298.9074 1329.4533 1377.0608 1390.6997 1394.6100 1395.5895 1432.0751 1448.0024 1471.4434 1471.8424 1472.1537 1474.5082 1479.3914 1486.1877 1490.4751 1612.9377 1614.4785 2971.8443 2972.3866 2977.5378 2984.3304 3034.7975 3052.9438 3053.1389 3075.0138 3080.1796 3080.3793 3082.3658 3104.1327 3105.8496 3111.6075 1.0213 1.0153 2.3344 3.1925 3.0355 1.2187 3.0508 2.5406 1.7202 3.2443 2.3136 4.5277 4.5352 3.2342 4.1320 3.2835 2.0290 1.1692 1.4273 2.8286 1.3122 1.3957 3.0307 1.6690 6.1236 1.5068 2.1266 1.5372 1.5971 1.9310 1.4659 1.4143 1.4087 1.2523 1.2210 1.7560 3.1989 6.7568 1.2042 1.2243 1.2519 2.0922 2.2116 1.0508 1.0440 1.0557 1.0604 1.2448 1.2854 1.1056 5.9394 6.0495 1.0381 1.0381 1.0354 1.0595 1.1017 1.0955 1.0955 1.0999 1.0997 1.0997 1.1011 1.0910 1.0911 1.0922 0.0008 0.0002 0.0027 0.0262 0.0689 0.0298 0.0843 0.0976 0.0836 0.1822 0.2716 0.6689 0.6815 0.5223 0.7471 0.7038 0.6098 0.4288 0.6267 1.3231 0.6230 0.6727 1.5708 0.9286 3.5348 0.9157 1.3268 0.9883 1.0367 1.2912 0.9847 1.1520 1.1489 1.1423 1.2096 1.7456 3.3312 7.5492 1.3722 1.4030 1.4366 2.5280 2.7321 1.3405 1.3325 1.3480 1.3584 1.6051 1.6727 1.4471 9.1039 9.2905 5.4020 5.4040 5.4083 5.5597 5.9783 6.0157 6.0165 6.1278 6.1473 6.1480 6.1636 6.1938 6.2009 6.2303 0.1905 0.6678 0.0521 2.5767 3.5360 0.1195 0.0335 0.7054 0.2288 1.2271 0.0380 0.3521 0.4289 0.1549 0.0861 0.2965 17.5941 2.4333 28.9652 6.0638 0.1411 2.6805 2.9771 3.5511 0.3625 1.6704 2.3181 5.3171 26.8668 12.6747 0.1543 0.1879 1.7787 0.0524 0.1631 0.8283 1.0596 0.1965 9.4522 16.8270 5.6462 1.0950 1.2107 0.5921 11.4177 25.4395 0.8833 16.2421 21.4489 16.5407 28.7555 32.9767 55.7279 23.8685 40.7588 36.1977 9.2103 2.4793 45.5554 59.5526 6.0278 26.0677 39.8916 33.0290 32.4832 2.1306 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 0.00 0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.01 -0.23 -0.10 0.32 0.34 0.20 0.07 -0.12 -0.09 -0.35 -0.36 0.21 -0.08 0.12 -0.09 0.37 0.24 -0.11 -0.34 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.01 -0.23 -0.11 0.32 0.36 0.22 0.05 -0.11 -0.10 -0.40 0.34 -0.21 0.05 -0.11 0.09 -0.38 -0.22 0.10 0.30 0.00 -0.07 0.00 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