Gaussian 09 GINC-KIMIK2025 CBGUSER 000101148 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:7,11,5,6,9,10,3,4,8,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s2;s5s8;s6s8;s2;s3;s5;s6;s7;s7;s7;s9;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20602.inp" -scrdir="/scratch/" chk=000101148.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 3 20 8 11 4 7 12 5 6 9 13 10 14 15 16 17 9 10 18 19 21 22 23 1.4325 0.9726 1.3611 1.4268 1.4912 1.5319 1.0963 1.3948 1.3949 1.3949 1.0868 1.3949 1.0866 1.0954 1.0948 1.0958 1.3949 1.3947 1.0865 1.0847 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 1 1 4 4 7 3 3 5 4 4 9 4 4 10 3 3 3 15 15 16 2 2 9 5 5 8 6 6 8 2 2 2 21 21 22 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 11 4 7 12 7 12 12 5 6 6 9 13 13 10 14 14 15 16 17 16 17 17 9 10 10 8 18 18 8 19 19 21 22 23 22 23 23 108.0882 117.0696 110.0247 108.5382 106.5955 112.7674 110.566 108.13 120.0092 119.9842 120.0066 119.997 120.899 119.1039 119.9925 121.0844 118.9203 111.9577 111.454 109.8873 108.6695 106.1499 108.5287 119.9605 120.0419 119.9976 119.9998 119.6751 120.3251 120.0064 116.1796 123.8138 111.5506 111.5507 107.1703 112.2656 106.974 106.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 11 11 8 8 8 1 1 7 7 12 12 1 1 1 4 4 4 12 12 12 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 2 2 10 10 2 2 9 9 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 3 3 3 8 8 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 4 7 12 9 10 21 22 23 5 6 5 6 5 6 15 16 17 15 16 17 15 16 17 9 13 9 13 10 14 10 14 8 18 8 18 8 19 8 19 5 18 5 18 6 19 6 19 44.4227 168.2471 -75.4952 179.9982 0.0437 63.1696 -63.2696 179.9486 -116.9469 63.0933 121.7243 -58.2356 0.5323 -179.4275 -56.5409 -178.4976 61.1545 65.6283 -56.3284 -176.6763 -171.8043 66.239 -54.1089 -179.9553 0.0454 0.0046 -179.9948 179.9649 -0.6493 0.0051 179.3909 -0.0093 -179.987 179.99 0.0124 -0.01 179.8601 -179.409 0.461 -179.9501 0.0275 0.0044 179.982 179.9597 0.1 0.0052 -179.8545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3875 LenP2D= 13653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.80D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00326 0.01208 0.01337 0.01635 0.02147 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02168 0.02207 0.04810 0.05594 0.05642 0.05722 0.08135 0.10191 0.10700 0.14194 0.15861 0.15997 0.16000 0.16000 0.16000 0.16007 0.16034 0.16095 0.16330 0.16355 0.17619 0.19649 0.21968 0.22828 0.23308 0.24371 0.25006 0.28155 0.29485 0.32497 0.34080 0.34161 0.34188 0.34208 0.34226 0.34271 0.34313 0.35175 0.35201 0.35229 0.35640 0.37085 0.41463 0.42246 0.43166 0.46301 0.46437 0.46748 0.49588 0.52591 0.54407 RFO step: Lambda=-1.21331986D-07. 1 2 0.00052642 0.00000034 0.00000061 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.80244 1.87371 2.65377 2.76748 2.88287 2.90413 2.10267 2.68138 2.67548 2.65963 2.07387 2.66929 2.07105 2.08604 2.08646 2.08581 2.67806 2.68020 2.06780 2.06793 2.09288 2.09311 2.07851 1.89121 2.05110 1.94660 1.83191 1.90885 1.97662 1.89586 1.90245 2.11002 2.10655 2.06653 2.11460 2.08779 2.08079 2.11676 2.07650 2.08990 1.92126 1.92970 1.92070 1.89428 1.89401 1.90326 2.01277 2.17577 2.09463 2.08963 2.12257 2.07097 2.08417 2.08561 2.11341 1.94327 1.94421 1.83468 1.91213 1.91426 1.91384 0.88122 3.02807 -1.21621 -3.13338 0.01374 1.06195 -1.07819 3.13348 -2.38833 0.76851 1.83296 -1.29338 -0.28327 2.87357 -1.08403 3.10636 1.00274 1.04337 -1.04943 3.13014 -3.12731 1.06308 -1.04054 -3.11562 0.02595 0.01107 -3.13054 3.11919 -0.02891 -0.00753 3.12756 -0.00621 -3.14159 3.13539 0.00002 -0.00079 3.13895 -3.13582 0.00391 -3.13872 -0.00316 -0.00238 3.13318 -3.14154 0.00194 0.00582 -3.13388 -0.00016 -0.00001 0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00005 -0.00003 -0.00015 0.00004 0.00001 0.00003 -0.00001 -0.00008 -0.00007 0.00002 -0.00011 0.00000 0.00000 -0.00005 -0.00004 0.00002 -0.00003 -0.00002 -0.00002 0.00007 0.00006 -0.00009 0.00005 -0.00013 0.00003 -0.00002 0.00014 -0.00007 -0.00017 0.00010 -0.00016 0.00018 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00029 -0.00003 0.00017 0.00008 0.00002 0.00006 -0.00002 0.00000 0.00003 -0.00005 0.00006 -0.00001 -0.00003 0.00023 -0.00020 0.00006 0.00011 -0.00009 -0.00027 0.00011 0.00010 0.00082 0.00073 0.00091 0.00000 0.00004 -0.00006 0.00016 0.00004 -0.00065 -0.00097 -0.00060 -0.00092 -0.00057 -0.00089 0.00110 0.00121 0.00105 0.00109 0.00120 0.00103 0.00091 0.00102 0.00085 -0.00017 -0.00025 0.00015 0.00007 0.00018 0.00012 -0.00013 -0.00020 -0.00007 -0.00008 0.00001 0.00000 0.00004 0.00001 0.00010 0.00008 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00005 0.00007 -0.00026 -0.00007 0.00012 0.00003 0.00012 0.00002 0.00004 0.00014 -0.00002 0.00001 0.00001 0.00005 0.00005 0.00007 0.00000 0.00000 0.00006 0.00003 0.00001 0.00003 0.00001 0.00001 0.00006 0.00000 0.00024 0.00004 -0.00018 0.00019 0.00003 -0.00012 0.00005 -0.00004 0.00004 0.00000 0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00007 0.00000 -0.00005 -0.00004 -0.00004 0.00005 -0.00003 -0.00003 0.00006 -0.00005 0.00014 -0.00009 -0.00003 0.00012 -0.00009 0.00001 -0.00002 0.00032 -0.00019 -0.00003 -0.00006 0.00141 0.00135 0.00140 -0.00024 -0.00028 -0.00016 0.00010 0.00000 0.00005 0.00010 0.00023 0.00029 0.00023 0.00029 -0.00033 -0.00033 -0.00036 -0.00038 -0.00038 -0.00042 -0.00048 -0.00048 -0.00051 -0.00022 -0.00015 -0.00028 -0.00021 0.00013 0.00017 0.00018 0.00023 0.00018 0.00020 0.00011 0.00013 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00007 -0.00008 -0.00011 -0.00012 -0.00062 -0.00002 0.00009 -0.00012 0.00016 0.00003 0.00006 0.00013 -0.00010 -0.00006 0.00003 -0.00006 0.00005 0.00006 -0.00005 -0.00003 0.00008 0.00000 -0.00001 0.00000 0.00008 0.00007 -0.00003 0.00005 0.00011 0.00008 -0.00020 0.00032 -0.00005 -0.00028 0.00015 -0.00020 0.00022 -0.00002 0.00003 -0.00008 0.00004 0.00006 -0.00004 -0.00002 -0.00022 -0.00003 0.00013 0.00004 -0.00002 0.00011 -0.00005 -0.00003 0.00009 -0.00010 0.00020 -0.00010 -0.00006 0.00035 -0.00029 0.00007 0.00009 0.00022 -0.00046 0.00008 0.00004 0.00222 0.00208 0.00231 -0.00024 -0.00025 -0.00022 0.00026 0.00004 -0.00060 -0.00087 -0.00037 -0.00064 -0.00034 -0.00060 0.00077 0.00088 0.00068 0.00071 0.00081 0.00062 0.00043 0.00054 0.00034 -0.00039 -0.00040 -0.00013 -0.00014 0.00031 0.00029 0.00005 0.00003 0.00011 0.00012 0.00012 0.00013 0.00004 0.00003 0.00006 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 -0.00004 -0.00007 -0.00005 2.80182 1.87369 2.65387 2.76737 2.88303 2.90416 2.10273 2.68151 2.67538 2.65957 2.07390 2.66924 2.07109 2.08610 2.08641 2.08578 2.67814 2.68020 2.06780 2.06793 2.09295 2.09319 2.07848 1.89126 2.05121 1.94668 1.83171 1.90918 1.97658 1.89558 1.90260 2.10982 2.10677 2.06651 2.11463 2.08771 2.08084 2.11682 2.07646 2.08988 1.92104 1.92967 1.92082 1.89432 1.89399 1.90337 2.01272 2.17574 2.09472 2.08953 2.12277 2.07087 2.08411 2.08596 2.11312 1.94334 1.94430 1.83490 1.91167 1.91434 1.91388 0.88345 3.03016 -1.21391 -3.13362 0.01350 1.06172 -1.07793 3.13352 -2.38894 0.76764 1.83259 -1.29402 -0.28360 2.87297 -1.08326 3.10724 1.00342 1.04407 -1.04861 3.13075 -3.12688 1.06362 -1.04020 -3.11601 0.02555 0.01094 -3.13068 3.11949 -0.02862 -0.00748 3.12759 -0.00610 -3.14147 3.13552 0.00015 -0.00074 3.13898 -3.13576 0.00396 -3.13874 -0.00318 -0.00239 3.13317 3.14159 0.00190 0.00576 -3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000024 0.002154 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.701034e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 3 20 8 11 4 7 12 5 6 9 13 10 14 15 16 17 9 10 18 19 21 22 23 1.483 0.9915 1.4043 1.4645 1.5255 1.5368 1.1127 1.4189 1.4158 1.4074 1.0974 1.4125 1.096 1.1039 1.1041 1.1038 1.4172 1.4183 1.0942 1.0943 1.1075 1.1076 1.0999 -DE/DX = -0.0002|-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 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 3 8 1 1 1 4 4 7 3 3 5 4 4 9 4 4 10 3 3 3 15 15 16 2 2 9 5 5 8 6 6 8 2 2 2 21 21 22 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 20 11 4 7 12 7 12 12 5 6 6 9 13 13 10 14 14 15 16 17 16 17 17 9 10 10 8 18 18 8 19 19 21 22 23 22 23 23 108.3586 117.5193 111.5322 104.9606 109.3692 113.2522 108.6246 109.0025 120.895 120.6962 118.4032 121.1576 119.6217 119.2207 121.2816 118.975 119.7424 110.0802 110.5636 110.0477 108.5341 108.5188 109.0491 115.3233 124.6624 120.0136 119.7269 121.6143 118.6578 119.4141 119.4964 121.0894 111.3414 111.395 105.1192 109.5572 109.6792 109.6551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 20 11 11 8 8 8 1 1 7 7 12 12 1 1 1 4 4 4 12 12 12 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 2 2 10 10 2 2 9 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 3 3 3 8 8 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 4 7 12 9 10 21 22 23 5 6 5 6 5 6 15 16 17 15 16 17 15 16 17 9 13 9 13 10 14 10 14 8 18 8 18 8 19 8 19 5 18 5 18 6 19 6 50.4904 173.4958 -69.6839 -179.5292 0.7874 60.845 -61.7755 179.5351 -136.8414 44.0322 105.021 -74.1054 -16.23 164.6436 -62.1103 177.9815 57.4528 59.7805 -60.1277 179.3435 -179.1815 60.9103 -59.6185 -178.512 1.4871 0.634 -179.3669 178.7162 -1.6565 -0.4316 179.1957 -0.3561 -180.0 179.6449 0.001 -0.045 179.8486 -179.6695 0.2241 -179.8355 -0.1811 -0.1362 179.5182 180.003 0.1112 0.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:7,11,5,6,9,10,3,4,8,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s2;s5s8;s6s8;s2;s3;s5;s6;s7;s7;s7;s9;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278726 0.000000 1.432465 5.641969 0.000000 2.395521 4.150772 1.491197 0.000000 3.452823 3.658337 2.499904 1.394773 0.000000 2.995900 3.658881 2.499681 1.394881 2.415991 0.000000 2.407044 6.392480 1.531857 2.517590 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13230 0.85952 0.94251 0.90602 1.24192 1.25485 0.96697 0.46368 0.47153 0.19591 1.13221 0.85947 0.93923 0.87949 1.03518 1.12842 1.31115 0.20122 0.27861 0.47003 1.17435 0.81402 0.74287 0.57881 0.89243 0.91996 0.77306 0.09418 0.18381 0.03491 1.17430 0.81397 0.75491 0.36203 0.91617 0.92446 0.79253 -0.14519 -0.31220 0.24300 1.17436 0.81403 0.75197 0.54255 0.92901 0.94053 0.76217 0.12168 0.16663 0.25156 1.17434 0.81393 0.75047 0.55065 0.93149 0.94646 0.75465 0.09320 0.15849 0.22746 1.17422 0.81430 0.72928 0.67227 0.92484 0.91129 0.89114 0.21927 0.20458 0.17175 1.17439 0.81400 0.77928 0.26212 0.77674 0.97521 0.81854 -0.02641 -0.10268 0.19099 1.17430 0.81410 0.74821 0.52403 0.93011 0.92858 0.79295 0.06277 0.12784 0.24682 1.17426 0.81406 0.74647 0.52066 0.93577 0.92768 0.80211 0.04630 0.12344 0.28999 1.17427 0.81430 0.74874 0.67898 0.92030 0.77461 0.97304 0.20619 0.09206 0.18254 0.52606 0.27575 0.52014 0.23328 0.51913 0.22599 0.51351 0.25863 0.51205 0.26381 0.51327 0.25304 0.51578 0.23208 0.52027 0.22855 0.49760 0.16043 0.51665 0.25937 0.51667 0.25996 0.51649 0.23270 1.9944 0.5563 0.1603 2.0767 -67.5380 -60.3068 -66.2639 10.4330 -2.9992 1.4616 -2.8351 4.3961 -1.5610 10.4330 -2.9992 1.4616 66.1412 -11.4318 -12.9723 7.6913 9.2449 12.6927 -1.6092 -3.2881 -0.1415 -5.7366 -2219.9292 -382.2455 -189.6827 111.9936 -49.3421 -15.8235 -4.5373 37.3267 -3.1953 -429.1631 -413.7405 -114.1220 15.5684 3.2676 4.7574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:7,11,5,6,9,10,3,4,8,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s2;s5s8;s6s8;s2;s3;s5;s6;s7;s7;s7;s9;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.492788 0.000000 1.482987 5.770400 0.000000 2.487415 4.245450 1.525548 0.000000 3.696908 3.685520 2.561949 1.418925 0.000000 2.961218 3.763366 2.556748 1.415802 2.434958 0.000000 2.395350 6.520398 1.536801 2.557371 3.542827 3.268827 0.000000 5.113616 1.404315 4.369700 2.844344 2.442795 2.444303 5.157849 0.000000 4.859180 2.383892 3.860565 2.461842 1.407418 2.820905 4.745406 1.417168 0.000000 4.325489 2.499848 3.862353 2.465069 2.824507 1.412529 4.549160 1.418300 2.455755 0.000000 7.172897 1.464488 6.645870 5.149282 4.894468 4.302210 7.302376 2.453024 3.725031 2.890698 0.000000 2.128813 6.201498 1.112686 2.156290 2.634067 3.442180 2.171035 4.845279 4.035299 4.612791 7.239712 0.000000 4.006451 4.549670 2.767701 2.181073 1.097443 3.432117 3.709415 3.433659 2.166388 3.921915 5.855174 2.388018 0.000000 2.693435 4.666245 2.748440 2.170006 3.426837 1.095951 3.221015 3.438082 3.916825 2.175395 4.963734 3.792130 4.336253 0.000000 2.649846 6.424055 2.178352 2.813768 3.988116 3.019618 1.103884 5.105361 4.993862 4.260404 7.002902 3.090752 4.405868 2.696605 0.000000 3.377281 6.398991 2.184675 2.823998 3.430021 3.658358 1.104109 5.112396 4.557846 4.740021 7.279204 2.519514 3.461220 3.848574 1.792333 0.000000 2.609642 7.590797 2.177849 3.504804 4.459807 4.246756 1.103765 6.214621 5.741261 5.582161 8.376361 2.503082 4.460548 4.063567 1.791882 1.798013 0.000000 5.810907 2.561332 4.749538 3.460892 2.189237 3.914931 5.616685 2.166355 1.094235 3.437792 4.022620 4.738190 2.516892 5.010848 5.956244 5.300050 6.575462 0.000000 4.981021 2.790584 4.727457 3.448668 3.918685 2.171376 5.294905 2.193614 3.454287 1.094301 2.587394 5.570549 5.016098 2.495035 4.817012 5.552800 6.299035 4.348268 0.000000 0.991526 6.251383 2.026976 2.597516 3.644102 3.004142 3.266695 4.928696 4.693887 4.215222 6.932323 2.446582 3.982506 2.865654 3.528060 4.151531 3.550696 5.608192 4.864056 0.000000 7.176192 2.133495 6.629361 5.195673 5.120085 4.223881 7.065461 2.774108 4.090391 2.875617 1.107502 7.332648 6.121608 4.755859 6.636298 7.013150 8.146988 4.517400 2.385862 7.074437 0.000000 6.954795 2.134254 6.650240 5.207644 5.130643 4.231296 7.427991 2.781571 4.100257 2.878968 1.107627 7.284337 6.131169 4.758588 7.093044 7.565425 8.456456 4.524931 2.378037 6.610758 1.809605 0.000000 8.218552 2.048118 7.643350 6.128726 5.716972 5.368550 8.307970 3.329332 4.431707 3.963272 1.099901 8.171547 6.597730 6.060157 8.042500 8.216329 9.390308 4.488329 3.681298 7.948863 1.804653 1.804488 0.000000 2.8746482 0.5301483 0.4907980 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3857 LenP2D= 13539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.87D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.709135760445 -499.772457320284 -0.063321559839 -499.907459128202 -0.135001807918 -499.918267117569 -0.010807989367 -499.923528313454 -0.005261195885 -499.924378916201 -0.000850602746 -499.924397167265 -0.000018251064 -499.924399570231 -0.000002402966 -499.924362149781 0.000037420450 -499.924362317870 -0.000000168089 -499.924362358997 -0.000000041127 -499.924362428182 -0.000000069185 -499.924362431573 -0.000000003391 -499.924362431677 -0.000000000105 -499.924362431711 -0.000000000034 -499.924362431723 -0.000000000012 -499.924362432 16 4.982258060919e+02 -2.365319657456e+03 7.678425670278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.84647939e-01 2.18851941e-01 6.30864186e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.021639711 0.024024397 -0.012389140 0.024310163 -0.025867580 0.000928239 -0.005039864 -0.004892138 0.018406762 -0.011040537 -0.002763487 0.004392411 0.006488904 -0.004751735 0.000322473 0.004120823 0.004988694 -0.001378514 -0.007237020 0.001331027 -0.004183491 -0.006452382 0.010225491 -0.000184603 0.005009577 -0.017515590 0.000429265 -0.014720338 0.018507795 -0.000937371 0.019280526 0.005743665 -0.000069315 0.000701481 -0.012122482 0.006012008 -0.004465004 -0.004745326 0.000332016 -0.004949956 0.003613498 -0.000242902 0.004493044 0.004889547 -0.001392389 0.002728840 -0.003006304 0.003768466 -0.006296431 -0.001588564 0.000190455 0.005668264 -0.003276349 0.000099062 0.006795464 0.002204989 -0.000059882 0.006715556 -0.004376621 -0.013646298 -0.004325984 0.007314257 0.003624080 -0.004292200 0.007131674 -0.004211020 0.004146784 -0.005068858 0.000189688 0.025867580 0.008978726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.937140617415 -499.937274249824 -0.000133632409 -499.937272654550 0.000001595275 -499.937275335358 -0.000002680808 -499.937319127084 -0.000043791726 -499.937319137138 -0.000000010054 -499.937319251292 -0.000000114154 -499.937319284801 -0.000000033509 -499.937319292986 -0.000000008186 -499.937319293182 -0.000000000196 -499.937319293187 -0.000000000005 -499.937319293201 -0.000000000014 -499.937319293 12 4.974452536333e+02 -2.340937924299e+03 7.562047242601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793337 -18.752680 -9.965373 -9.952476 -9.951982 -9.908529 -9.908312 -9.907055 -9.906713 -9.904092 -9.879829 -0.968659 -0.919131 -0.777578 -0.705395 -0.681042 -0.664420 -0.628578 -0.562792 -0.549972 -0.516421 -0.481400 -0.455015 -0.440091 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2.763658 2.702221 2.924393 2.890020 2.679097 2.654888 2.735345 2.741526 2.634930 2.603554 2.784208 2.882052 2.769277 2.994424 4.753182 5.379686 57.409670 57.393127 57.410741 57.407501 57.406052 57.386045 57.387597 57.398306 57.383242 105.851487 105.841636 4.974452536333D+02 PT777.900S 2017-07-24T21:00:27.000+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 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.435208 -0.235007 -0.208398 0.476017 -0.454489 -0.401152 -0.712934 0.337826 -0.349699 -0.380735 -0.565028 0.198191 0.246580 0.254882 0.227859 0.224141 0.233690 0.252141 0.251181 0.341969 0.223986 0.223373 0.250812 0.00000 -9.90853 -9.90831 -9.90706 -9.90671 -9.90409 -9.87983 -0.96866 -0.91913 -0.77758 -0.70540 -0.68104 -0.66442 -0.62858 -0.56279 -0.54997 -0.51642 -0.48140 -0.45502 -0.44009 -0.41393 -0.40871 -0.40112 -0.37844 -0.36762 -0.36706 -0.35078 -0.33203 -0.33009 -0.31836 -0.30576 -0.28149 -0.27399 -0.27073 -0.22918 -0.21819 -0.19014 -0.04056 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13239 0.85945 0.94674 0.92306 1.24500 1.21069 0.97209 0.47949 0.46344 0.21750 1.13233 0.85936 0.94541 0.90131 0.99719 1.12253 1.30910 0.20760 0.31305 0.47860 1.17446 0.81404 0.73972 0.61359 0.87292 0.87906 0.78813 0.09663 0.15391 0.06468 1.17438 0.81401 0.75295 0.40340 0.89844 0.90878 0.78724 -0.14779 -0.25130 0.23165 1.17440 0.81406 0.75108 0.55474 0.91990 0.92759 0.76203 0.11235 0.15298 0.25275 1.17439 0.81399 0.74930 0.56757 0.91776 0.93460 0.75739 0.07941 0.14961 0.24135 1.17425 0.81430 0.72968 0.67301 0.91953 0.91603 0.87523 0.21252 0.21708 0.14946 1.17448 0.81404 0.77706 0.32025 0.75748 0.95761 0.80958 -0.03660 -0.08822 0.19600 1.17435 0.81411 0.74950 0.54093 0.92237 0.91745 0.78694 0.06572 0.12667 0.24660 1.17432 0.81412 0.74568 0.53032 0.92070 0.91340 0.80244 0.04124 0.12069 0.28436 1.17435 0.81432 0.74824 0.68669 0.88677 0.78663 0.96156 0.18478 0.10770 0.18699 0.51776 0.28683 0.51565 0.25054 0.51320 0.22447 0.50929 0.26041 0.50897 0.27624 0.50925 0.25664 0.51169 0.23841 0.51571 0.24463 0.48977 0.17252 0.51170 0.26676 0.51176 0.26784 0.51304 0.24177 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.449852 -0.266471 -0.197141 0.428243 -0.421888 -0.385362 -0.681089 0.318318 -0.344633 -0.347258 -0.538035 0.195414 0.233817 0.262322 0.230296 0.214792 0.234113 0.249909 0.239656 0.337712 0.221547 0.220400 0.245192 0.00000 7.49520059e-01 1.60273180e-01 -1.00057959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9051 0.4074 -0.2543 1.9647 -65.8679 -61.3766 -65.8423 11.1903 -2.2917 -0.1352 -1.5056 2.9857 -1.4801 11.1903 -2.2917 -0.1352 74.8900 -16.9454 -17.3813 10.2805 3.3724 6.2220 -5.4726 -3.0152 0.1648 -4.6062 -2327.4294 -380.3751 -199.1799 131.1956 -43.3697 -8.3451 17.3484 42.9734 19.0946 -460.8827 -428.8360 -111.2811 22.0023 2.4779 -0.4434 0 -499.9373193 5.536E-9 4.211E-5 -1.1193957,2.2197834,-1.1003877,8.3197451,-1.70382,-0.1005025 C01 [X(C9H12O2)] 0.7495201 0.1602732 -0.100058 @ 0.000077893 -0.000046888 0.000135312 0.000050315 0.000014415 0.000008541 -0.000098534 0.000052829 -0.000130445 0.000005628 0.000105871 0.000001669 0.000064268 -0.000024666 -0.000003370 0.000036688 -0.000082818 0.000013960 -0.000040595 -0.000012238 -0.000003616 -0.000059097 0.000036315 -0.000008203 -0.000043832 -0.000066048 0.000006406 -0.000059437 0.000049418 -0.000012467 0.000037170 -0.000090174 0.000010668 0.000033401 -0.000027557 0.000003374 -0.000012887 -0.000000864 0.000014893 -0.000008561 0.000011941 -0.000002727 0.000007367 0.000017868 -0.000009545 0.000004759 0.000007357 -0.000014010 0.000008235 0.000005762 -0.000001789 0.000019001 0.000014783 0.000000974 0.000036397 -0.000019437 0.000002538 -0.000022427 -0.000028299 0.000007997 -0.000015880 0.000036200 -0.000012482 -0.000013285 0.000034256 -0.000003313 -0.000006586 0.000011971 -0.000004366 140.0951 AuxInfo=1/0/N:7,11,5,6,9,10,3,4,8,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s2;s5s8;s6s8;s2;s3;s5;s6;s7;s7;s7;s9;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000101148 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:7,11,5,6,9,10,3,4,8,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s2;s5s8;s6s8;s2;s3;s5;s6;s7;s7;s7;s9;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21134.inp" -scrdir="/scratch/" chk=000101148-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 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 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| 0.000156 0.000048 0.024163 0.010280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.858042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 587.3506376652 134 312 134 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:7,11,5,6,9,10,3,4,8,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s2;s5s8;s6s8;s2;s3;s5;s6;s7;s7;s7;s9;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.492788 0.000000 1.482987 5.770400 0.000000 2.487415 4.245450 1.525548 0.000000 3.696907 3.685520 2.561949 1.418925 0.000000 2.961217 3.763367 2.556747 1.415801 2.434958 0.000000 2.395350 6.520398 1.536801 2.557371 3.542827 3.268827 0.000000 5.113616 1.404316 4.369700 2.844344 2.442795 2.444303 5.157849 0.000000 4.859179 2.383893 3.860564 2.461842 1.407418 2.820905 4.745406 1.417169 0.000000 4.325488 2.499849 3.862353 2.465068 2.824506 1.412529 4.549159 1.418300 2.455755 0.000000 7.172897 1.464489 6.645870 5.149282 4.894469 4.302211 7.302376 2.453024 3.725032 2.890699 0.000000 2.128813 6.201498 1.112686 2.156291 2.634066 3.442179 2.171036 4.845279 4.035298 4.612791 7.239712 0.000000 4.006450 4.549670 2.767701 2.181073 1.097443 3.432116 3.709415 3.433659 2.166387 3.921914 5.855174 2.388018 0.000000 2.693434 4.666245 2.748440 2.170006 3.426837 1.095951 3.221015 3.438082 3.916825 2.175395 4.963735 3.792130 4.336253 0.000000 2.649846 6.424056 2.178352 2.813768 3.988116 3.019618 1.103884 5.105361 4.993862 4.260404 7.002903 3.090752 4.405868 2.696605 0.000000 3.377280 6.398991 2.184674 2.823997 3.430021 3.658358 1.104109 5.112396 4.557846 4.740021 7.279204 2.519514 3.461220 3.848574 1.792333 0.000000 2.609642 7.590798 2.177849 3.504804 4.459807 4.246756 1.103766 6.214622 5.741261 5.582161 8.376361 2.503083 4.460548 4.063567 1.791882 1.798014 0.000000 5.810907 2.561332 4.749538 3.460893 2.189237 3.914932 5.616685 2.166355 1.094236 3.437792 4.022620 4.738190 2.516893 5.010848 5.956244 5.300050 6.575463 0.000000 4.981021 2.790585 4.727457 3.448668 3.918685 2.171377 5.294905 2.193614 3.454288 1.094301 2.587394 5.570549 5.016098 2.495036 4.817013 5.552800 6.299035 4.348268 0.000000 0.991525 6.251383 2.026975 2.597516 3.644101 3.004141 3.266694 4.928696 4.693887 4.215222 6.932323 2.446582 3.982505 2.865654 3.528060 4.151530 3.550696 5.608192 4.864056 0.000000 7.176191 2.133495 6.629361 5.195672 5.120085 4.223881 7.065460 2.774107 4.090391 2.875617 1.107502 7.332647 6.121608 4.755858 6.636298 7.013149 8.146988 4.517400 2.385862 7.074436 0.000000 6.954795 2.134255 6.650240 5.207643 5.130644 4.231296 7.427991 2.781571 4.100258 2.878969 1.107628 7.284337 6.131170 4.758588 7.093044 7.565425 8.456456 4.524931 2.378037 6.610757 1.809605 0.000000 8.218552 2.048118 7.643350 6.128726 5.716973 5.368550 8.307970 3.329332 4.431708 3.963272 1.099900 8.171547 6.597731 6.060158 8.042500 8.216329 9.390308 4.488329 3.681298 7.948863 1.804653 1.804489 0.000000 C9H12O2 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 0 140.0951 AuxInfo=1/0/N:7,11,5,6,9,10,3,4,8,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:23OOCC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;s1;s3;s4;s4;s3;s2;s5s8;s6s8;s2;s3;s5;s6;s7;s7;s7;s9;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8746486 0.5301484 0.4907980 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3857 LenP2D= 13539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.87D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.736321177281 -499.791313580705 -0.054992403424 -499.920641609311 -0.129328028606 -499.932474220559 -0.011832611248 -499.936468838778 -0.003994618219 -499.937363108099 -0.000894269320 -499.937386940024 -0.000023831926 -499.937389510496 -0.000002570471 -499.937326490090 0.000063020406 -499.937326631931 -0.000000141841 -499.937326642374 -0.000000010443 -499.937326704412 -0.000000062037 -499.937326707012 -0.000000002601 -499.937326707142 -0.000000000129 -499.937326707181 -0.000000000039 -499.937326707185 -0.000000000004 -499.937326707 16 4.974452094321e+02 -2.340937986138e+03 7.562048123338e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.61D+02 1.18D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 8.89D+01 1.87D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 4.05D-01 7.41D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 1.70D-04 1.62D-03. 37 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 1.00D-08 1.48D-05. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 1.18D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 5.63D-16 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.688 2.920 99.931 -0.135 -2.023 64.909 251.053 -3.555 203.378 -4.833 -6.452 97.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT725.900S 2017-07-24T21:03:55.000+02:00 -18.79333 -18.75268 -9.96537 -9.95248 -9.95199 -9.90852 -9.90831 -9.90705 -9.90671 -9.90409 -9.87983 -0.96866 -0.91913 -0.77758 -0.70540 -0.68104 -0.66442 -0.62858 -0.56279 -0.54997 -0.51642 -0.48140 -0.45502 -0.44009 -0.41393 -0.40871 -0.40112 -0.37844 -0.36762 -0.36706 -0.35078 -0.33202 -0.33009 -0.31836 -0.30576 -0.28149 -0.27398 -0.27073 -0.22918 -0.21819 -0.19014 -0.04055 -0.03041 0.04230 0.05743 0.08912 0.09511 0.09581 0.11552 0.11650 0.13429 0.14262 0.15001 0.16082 0.16661 0.16716 0.17662 0.18553 0.18645 0.19972 0.21172 0.22386 0.23004 0.25048 0.25899 0.27024 0.29103 0.29623 0.30024 0.31588 0.31738 0.34154 0.34361 0.35335 0.37381 0.38388 0.38859 0.39682 0.40343 0.41822 0.42805 0.43213 0.43611 0.45860 0.46952 0.48869 0.50531 0.54630 0.55756 0.61212 0.62202 0.64417 0.65455 0.70418 0.73196 0.75441 0.77468 0.78168 0.79807 0.84453 0.85954 0.91312 0.92497 0.95017 0.96811 1.00229 1.03612 1.04443 1.04682 1.05748 1.07231 1.08446 1.11472 1.11784 1.13596 1.18628 1.20446 1.26747 1.31958 1.36650 1.47064 1.65129 1.78222 22.28625 22.50993 22.51794 22.57418 22.58537 22.64247 22.65526 22.71975 22.78300 41.49867 41.55717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C H H H H H H H H H H H H -0.449787 -0.266459 -0.197504 0.428315 -0.421876 -0.385299 -0.680949 0.318291 -0.344653 -0.347201 -0.538053 0.195482 0.233791 0.262318 0.230297 0.214787 0.234107 0.249907 0.239630 0.337706 0.221560 0.220396 0.245194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.112081 -0.266459 -0.002022 0.428315 -0.188085 -0.122981 -0.001757 0.318291 -0.094746 -0.107571 0.149097 0.00000 -7.51356665e-01 -1.72127075e-01 -5.71396184e-02 1.47688327e+02 2.92044233e+00 9.99307381e+01 -1.35035571e-01 -2.02324730e+00 6.49091878e+01 -8.5652 -0.0002 0.0003 0.0007 3.6491 11.6333 50.3812 71.5261 120.4286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.8165 71.1820 120.4168 154.2421 204.9368 229.1759 256.0930 265.9348 292.1573 362.6042 405.6748 414.6546 431.1352 496.6932 545.9227 550.6814 627.6387 705.9670 736.4513 792.2294 818.1938 833.8654 872.7011 946.2550 962.7045 983.4240 989.1224 1003.3517 1057.0031 1075.1980 1111.1535 1114.2776 1156.1406 1175.3457 1202.6099 1228.9785 1242.8081 1290.0924 1316.2358 1350.6906 1390.0617 1391.2482 1417.4515 1435.5589 1459.2960 1466.9221 1472.6617 1474.1286 1500.7778 1585.4531 1621.0568 2940.8886 2958.7036 2994.1316 3046.2242 3097.3989 3099.4932 3118.9924 3124.4048 3135.6718 3160.7761 3166.1455 3550.9455 3.5643 3.2286 3.8584 3.7217 1.8269 1.1181 1.5629 3.1798 3.4892 1.1823 4.1513 2.9480 3.6038 3.7403 2.4692 4.2859 6.9500 3.4187 3.6795 4.6634 1.3161 1.5568 2.8111 1.3589 1.3564 2.7264 5.6633 2.4955 1.6431 1.8520 1.2605 1.3475 1.3389 1.2217 1.8708 3.4988 1.2965 1.4336 1.3749 1.6783 1.4665 2.5553 3.0605 1.1759 1.0543 1.0505 1.0681 1.0625 2.4222 7.0328 6.3703 1.0848 1.0330 1.0350 1.1039 1.1002 1.1005 1.0895 1.0992 1.0880 1.0948 1.0951 1.0658 0.0052 0.0096 0.0330 0.0522 0.0452 0.0346 0.0604 0.1325 0.1755 0.0916 0.4025 0.2986 0.3947 0.5437 0.4336 0.7658 1.6131 1.0039 1.1758 1.7245 0.5191 0.6378 1.2614 0.7169 0.7407 1.5535 3.2645 1.4802 1.0816 1.2614 0.9169 0.9857 1.0544 0.9944 1.5941 3.1135 1.1798 1.4058 1.4034 1.8040 1.6696 2.9141 3.6229 1.4278 1.3228 1.3319 1.3648 1.3603 3.2143 10.4156 9.8629 5.5279 5.3276 5.4667 6.0353 6.2188 6.2290 6.2444 6.3223 6.3027 6.4441 6.4680 7.9183 2.6026 2.3962 4.8169 3.0089 1.2588 3.8096 0.7420 1.4888 11.0122 175.4790 0.5328 1.0695 7.0872 5.0068 28.4134 24.9513 1.3614 4.8402 1.2145 3.5392 14.1131 65.4389 27.1761 0.9486 0.3088 48.1796 28.7270 11.6761 31.9497 38.3591 0.2246 10.5631 0.7246 53.7749 5.3329 162.9128 53.7584 22.3990 2.5681 45.3051 21.8020 12.8979 2.9053 8.9239 4.6444 13.3557 26.6499 33.0842 86.6750 7.9443 60.8007 56.1143 64.3213 19.7759 50.1252 27.4579 34.1178 17.4242 26.2842 4.9564 14.6006 5.0446 5.2313 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.17 -0.14 -0.01 -0.01 -0.10 0.00 0.02 0.07 0.00 0.02 0.08 -0.01 0.00 -0.08 0.01 0.02 0.19 0.03 -0.23 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.14 0.01 0.02 0.15 0.00 0.00 0.02 -0.01 0.09 0.24 -0.01 -0.01 -0.17 0.01 0.03 0.30 0.04 -0.30 -0.15 0.06 -0.35 0.16 0.03 -0.23 -0.02 -0.02 -0.02 -0.26 0.01 0.02 0.24 -0.07 0.30 -0.10 -0.03 0.12 0.10 0.04 -0.11 0.12 0.00 -0.01 -0.06 -0.10 -0.07 -0.04 0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 0.01 0.07 0.00 0.01 0.06 0.00 0.02 0.14 0.13 0.07 -0.10 0.00 0.01 0.08 0.00 0.01 0.07 0.00 0.01 0.15 -0.01 -0.03 -0.28 -0.03 -0.04 -0.16 -0.01 0.00 0.01 0.00 0.02 0.18 0.15 0.11 0.00 0.23 0.13 -0.13 0.13 0.04 -0.22 0.00 0.00 0.03 0.00 0.02 0.19 -0.20 -0.13 0.01 -0.19 -0.13 -0.29 0.17 0.07 -0.32 -0.02 -0.05 -0.44 0.13 0.05 0.00 0.01 0.04 0.28 0.00 0.00 -0.01 0.00 -0.02 -0.12 0.00 -0.03 -0.18 0.00 -0.01 -0.01 -0.16 -0.04 0.05 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