Gaussian 09 GINC-KIMIK2066 CBGUSER 000077049 EM64L-G09RevD.01 9-Jun-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 78.0489 0 1 AuxInfo=1/0/N:4,3,6,5,2,1/CRV:3.2,4.3,5.1,6.1/rA:11O1N1CCC3C2HHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-336.inp" -scrdir="/scratch/" chk=000077049.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 000077049 1 2 3 4 5 6 7 8 9 10 11 16 14 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 3 4 4 4 5 5 6 4 5 7 8 6 9 10 11 1.2263 1.1602 1.525 1.5126 1.0963 1.0963 1.4704 1.0964 1.0966 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 4 4 4 5 5 7 3 3 3 6 6 9 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 8 7 8 8 6 9 10 9 10 10 3 11 11 113.8893 110.3752 110.306 107.2272 107.3015 107.4778 111.8777 109.6985 109.7191 109.5399 109.4216 106.4337 124.9374 120.2924 114.7699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 2 2 6 6 4 4 7 7 -1 -2 180.089 estimate D2E/DX2|estimate D2E/DX2 179.9728 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 9 10 6 9 10 6 9 10 1 11 1 11 1 11 -179.1021 59.1228 -57.4628 -58.4361 179.7888 63.2031 60.1867 -61.5884 -178.174 0.7042 -179.4594 -121.7082 58.1281 123.0822 -57.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 100 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1051 LenP2D= 4152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00580 0.00777 0.03996 0.04685 0.05021 0.05984 0.06158 0.07936 0.09440 0.12679 0.13152 0.16275 0.16880 0.20790 0.21813 0.23088 0.29206 0.32319 0.32520 0.33724 0.34065 0.34091 0.34098 0.36221 0.80177 1.15309 RFO step: Lambda=-8.00066835D-07. 1 2 3 0.00207717 0.00001116 0.00000000 0.00001280 0.00000783 0.00000783 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.36862 2.25565 2.92536 2.87200 2.09610 2.09587 2.78032 2.08901 2.08895 2.11563 1.96211 1.93980 1.94033 1.88873 1.88976 1.83789 1.95424 1.91709 1.91667 1.91122 1.91192 1.84979 2.16801 2.11188 2.00329 3.13555 3.13783 -3.13605 1.01973 -1.00804 -1.01591 3.13986 1.11209 1.02529 -1.10212 -3.12989 0.00097 -3.13756 -2.14806 0.99660 2.15140 -0.98712 -0.00008 -0.00057 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00004 -0.00004 -0.00002 0.00002 -0.00004 0.00003 0.00000 0.00002 0.00005 -0.00001 -0.00003 -0.00003 0.00008 -0.00001 -0.00007 -0.00008 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00008 -0.00008 0.00009 -0.00007 0.00006 -0.00010 -0.00031 0.00017 -0.00086 0.00054 0.00003 -0.00001 0.00043 0.00013 0.00012 0.00036 0.00009 -0.00024 -0.00013 -0.00010 0.00003 0.00038 0.00004 -0.00040 -0.00046 0.00024 0.00033 0.00026 0.00050 0.00038 -0.00088 -0.00048 0.00009 0.00112 0.00106 0.00125 0.00087 0.00082 0.00100 0.00111 0.00106 0.00124 0.00138 -0.00031 0.00170 0.00002 0.00130 -0.00039 0.00063 -0.00059 0.00144 -0.00116 -0.00012 -0.00001 -0.00078 -0.00029 -0.00026 -0.00084 -0.00015 0.00026 -0.00008 0.00069 -0.00011 -0.00063 -0.00016 0.00063 0.00081 -0.00034 -0.00049 -0.00046 -0.00086 -0.00093 0.00183 -0.00226 0.00385 -0.00358 -0.00348 -0.00375 -0.00261 -0.00251 -0.00278 -0.00328 -0.00317 -0.00345 0.00489 -0.00790 0.00417 -0.00862 0.00461 -0.00818 0.00032 -0.00042 0.00058 -0.00062 -0.00008 -0.00002 -0.00036 -0.00016 -0.00014 -0.00047 -0.00006 0.00002 -0.00020 0.00059 -0.00009 -0.00025 -0.00013 0.00023 0.00035 -0.00010 -0.00016 -0.00021 -0.00039 -0.00058 0.00092 -0.00274 0.00394 -0.00247 -0.00242 -0.00250 -0.00174 -0.00169 -0.00178 -0.00217 -0.00212 -0.00221 0.00627 -0.00821 0.00587 -0.00860 0.00591 -0.00857 2.36894 2.25523 2.92594 2.87138 2.09602 2.09585 2.77997 2.08885 2.08880 2.11516 1.96205 1.93981 1.94013 1.88931 1.88967 1.83764 1.95411 1.91732 1.91702 1.91112 1.91176 1.84959 2.16762 2.11130 2.00421 3.13280 3.14177 -3.13851 1.01731 -1.01054 -1.01765 3.13817 1.11032 1.02312 -1.10424 -3.13210 0.00724 3.13742 -2.14218 0.98800 2.15731 -0.99569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000573 0.000098 0.007851 0.002077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.384227e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 3 4 4 4 5 5 6 4 5 7 8 6 9 10 11 1.2534 1.1936 1.548 1.5198 1.1092 1.1091 1.4713 1.1055 1.1054 1.1195 -DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 3 3 3 6 6 9 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 8 7 8 8 6 9 10 9 10 10 3 11 11 112.4203 111.1421 111.1727 108.2162 108.2752 105.3034 111.9695 109.8413 109.817 109.5048 109.5448 105.9854 124.2177 121.0019 114.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A16 2 6 4 7 -1 179.6536 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 5 5 5 7 7 7 8 8 8 4 4 7 7 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 9 10 6 9 10 6 9 10 1 11 1 11 1 -179.6822 58.4261 -57.7564 -58.2075 179.9008 63.7183 58.7448 -63.147 -179.3295 0.0555 180.2312 -123.0746 57.1011 123.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:4,3,6,5,2,1/CRV:3.2,4.3,5.1,6.1/rA:11O1N1CCC3C2HHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;/rC:;;;;;;;;;;; 0.000000 5.469425 0.000000 2.432354 3.498478 0.000000 2.859079 2.630603 1.524957 0.000000 1.226299 4.934392 1.512610 2.545927 0.000000 4.314984 1.160245 2.481628 1.470359 3.841834 0.000000 3.108508 3.568017 1.096253 2.165953 2.114700 2.733973 0.000000 3.116302 3.584876 1.096328 2.165134 2.115724 2.746396 1.767944 0.000000 2.816416 3.169851 2.157492 1.096414 2.792575 2.107718 3.069909 2.507650 0.000000 2.786872 3.168832 2.157909 1.096621 2.780350 2.106383 2.519590 3.069559 1.756418 0.000000 2.021828 5.708066 2.214834 3.530620 1.103820 4.690344 2.506292 2.501023 3.816151 3.811588 0.000000 16.3497746 1.5779021 1.4652010 -9.94174 -1.00058 -0.85861 -0.76577 -0.66484 -0.53855 -0.49511 -0.46699 -0.42405 -0.41225 -0.39104 -0.37126 -0.34724 -0.30797 -0.30570 -0.30338 -0.23122 -0.09335 -0.01088 -0.00601 0.05732 0.08270 0.11408 0.11977 0.12812 0.15028 0.17304 0.20031 0.21323 0.23178 0.25533 0.26820 0.27544 0.32964 0.33255 0.33892 0.35076 0.39683 0.40196 0.44709 0.48839 0.52834 0.60311 0.61318 0.61598 0.67155 0.70101 0.77003 0.85042 0.87746 0.90805 0.93687 1.02864 1.05216 1.11034 1.16361 1.27799 1.32269 1.59294 22.36604 22.47085 22.57850 22.62918 31.48659 41.46938 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 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 -18.79258 -14.01731 -10.01231 -9.95769 -9.95322 -9.94174 -1.00058 -0.85861 -0.76577 -0.66484 -0.53855 -0.49511 -0.46699 -0.42405 -0.41225 -0.39104 -0.37126 -0.34724 -0.30797 -0.30570 -0.30338 -0.23122 -0.09335 -0.01088 -0.00601 0.05732 0.08270 0.11408 0.11977 0.12812 0.15028 0.17304 0.20031 0.21323 0.23178 0.25533 0.26820 0.27544 0.32964 0.33255 0.33892 0.35076 0.39683 0.40196 0.44709 0.48839 0.52834 0.60311 0.61318 0.61598 0.67155 0.70101 0.77003 0.85042 0.87746 0.90805 0.93687 1.02864 1.05216 1.11034 1.16361 1.27799 1.32269 1.59294 22.36604 22.47085 22.57850 22.62918 31.48659 41.46938 0.58054 0.00000 -0.00007 0.00001 0.00000 0.00000 -0.12042 0.00234 0.02322 -0.02899 0.04120 -0.01548 0.00056 0.02483 0.04318 -0.00066 0.03203 0.00012 0.00167 -0.00166 -0.00018 0.00138 -0.00003 -0.00153 -0.00014 -0.02023 -0.00533 0.00045 -0.00691 0.00171 -0.04437 0.01245 -0.01148 0.00190 0.02426 0.00036 0.00057 0.01079 -0.00465 0.00018 -0.02220 -0.00374 -0.00740 -0.00070 -0.02366 0.02648 0.02904 0.00357 0.00017 0.00597 -0.00045 0.00007 -0.00820 0.00182 -0.00246 0.01192 -0.00242 0.00019 -0.01599 0.00007 0.02321 -0.01058 -0.02860 0.14483 -0.00667 0.00240 0.00159 -0.00234 -0.00141 -1.73059 0.45931 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.16028 0.00305 0.03114 -0.03894 0.05538 -0.02086 0.00075 0.03318 0.05770 -0.00088 0.04256 0.00017 0.00220 -0.00219 -0.00024 0.00197 -0.00004 -0.00204 -0.00019 -0.02698 -0.00729 0.00103 -0.00935 0.00229 -0.05875 0.01661 -0.01561 0.00249 0.03133 0.00047 0.00076 0.01457 -0.00758 0.00029 -0.02920 -0.00708 -0.00994 -0.00095 -0.03262 0.03557 0.04183 0.00539 0.00014 0.00556 0.00042 0.00011 -0.01369 0.00392 -0.00392 0.01936 -0.00389 0.00026 -0.02586 0.00006 0.03813 -0.01795 -0.04762 0.24246 0.00193 -0.00095 -0.00052 0.00060 0.00097 1.88499 0.00860 -0.00006 0.00012 -0.00027 -0.00006 0.00001 0.46889 -0.00759 -0.09419 0.11823 -0.16794 0.06411 -0.00226 -0.09711 -0.16801 0.00247 -0.12041 -0.00047 -0.00617 0.00596 0.00070 -0.00813 0.00005 0.00546 0.00056 0.06893 0.02507 -0.01676 0.02968 -0.00618 0.14434 -0.04597 0.04791 -0.00517 -0.05529 -0.00113 -0.00204 -0.04103 0.05165 -0.00198 0.06338 0.07046 0.02568 0.00272 0.10889 -0.09596 -0.18357 -0.03062 0.00176 0.04730 -0.02637 -0.00073 0.10888 -0.05363 0.02663 -0.14083 0.02676 -0.00080 0.18854 0.00066 -0.29346 0.15011 0.38482 -2.09775 0.00723 0.00902 -0.00022 0.00913 0.00421 -0.44952 -0.00665 0.00026 -0.00063 0.00067 -0.00043 -0.00069 0.31493 -0.01471 -0.06433 0.09139 -0.16370 0.07489 -0.00273 -0.12775 -0.25135 0.00409 -0.19321 -0.00077 -0.00623 0.01188 0.00130 0.00251 0.00091 0.02689 0.00217 0.41492 0.05675 0.11880 0.06141 -0.02834 0.92749 -0.22205 0.18858 -0.05536 -0.80497 -0.00835 -0.01346 -0.26216 -0.14708 0.00471 0.65891 -0.37142 0.23036 0.02206 0.42387 -0.58214 0.04593 -0.10073 -0.00728 -0.25795 -0.15084 -0.00250 -0.51183 0.44955 -0.04833 0.28239 -0.13740 -0.00973 -0.22437 -0.01388 0.34185 -0.22119 -0.46769 3.87148 0.01382 -0.01337 0.00906 -0.04391 -0.01846 0.50637 0.00075 0.00001 -0.00028 -0.00005 -0.00011 0.00007 0.09296 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13253 0.85916 0.98106 0.85205 1.31466 1.13704 0.92303 0.39903 0.23334 0.34032 1.16037 0.82966 0.94907 0.72687 1.07566 0.83706 0.82915 0.15433 0.21402 0.21184 1.17423 0.81421 0.73379 0.60920 0.86872 0.89700 0.93888 0.04344 0.12284 0.22623 1.17418 0.81430 0.72812 0.62971 0.82520 0.91703 0.97384 0.06249 0.09145 0.21052 1.17465 0.81402 0.80187 0.45497 0.93919 0.90580 0.63967 0.11312 0.06649 0.15228 1.17462 0.81379 0.78370 0.31805 0.94825 0.79824 0.78818 0.12313 0.20537 0.21077 0.50820 0.23630 0.50833 0.23710 0.50579 0.22439 0.50547 0.22397 0.51765 0.29101 -2.3576 1.7216 -0.0549 2.9198 -54.0768 -33.4068 -33.0396 -6.8415 -0.0290 0.0246 -13.9024 6.7676 7.1348 -6.8415 -0.0290 0.0246 -28.0339 -1.5277 0.0036 1.0196 10.4791 -0.3237 -0.1115 -1.3109 0.0178 -0.0389 -1008.2212 -110.6058 -43.0008 -39.1793 -0.3967 2.0047 -0.1097 -0.0512 0.0482 -153.0826 -139.4541 -22.6461 0.0671 0.0129 2.5911 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:4,3,6,5,2,1/CRV:3.2,4.3,5.1,6.1/rA:11O1N1CCC3C2HHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;/rC:;;;;;;;;;;; 0.000000 5.491971 0.000000 2.454241 3.544255 0.000000 2.842578 2.664906 1.548032 0.000000 1.253422 4.976525 1.519797 2.549670 0.000000 4.303362 1.193637 2.503046 1.471284 3.852474 0.000000 3.160430 3.622963 1.109209 2.205765 2.143381 2.772596 0.000000 3.162006 3.628856 1.109087 2.206061 2.144060 2.777082 1.763462 0.000000 2.777351 3.209236 2.186347 1.105458 2.790999 2.114901 3.114618 2.565050 0.000000 2.767280 3.210027 2.186009 1.105422 2.785408 2.115381 2.568019 3.114502 1.765517 0.000000 2.066395 5.775004 2.233711 3.555799 1.119543 4.726702 2.536882 2.534405 3.835951 3.833516 0.000000 15.5139554 1.5668681 1.4487426 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1050 LenP2D= 4142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.94D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -284.872536285740 -284.905684287011 -0.033148001270 -284.963977312566 -0.058293025556 -284.825495254097 0.138482058470 -284.979895814961 -0.154400560865 -284.990507544193 -0.010611729232 -284.990721937154 -0.000214392960 -284.990723548985 -0.000001611832 -284.990710429931 0.000013119054 -284.990710299669 0.000000130261 -284.990710463553 -0.000000163884 -284.990710480425 -0.000000016871 -284.990710481164 -0.000000000740 -284.990710481716 -0.000000000552 -284.990710481756 -0.000000000040 -284.990710481756 0.000000000001 -284.990710482 16 2.839181079822e+02 -1.058946402255e+03 2.931517935011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.27564530e-01 6.77333177e-01 -2.15845382e-02 1 2 3 4 5 6 7 8 9 10 11 8 7 6 6 6 6 1 1 1 1 1 -0.014916760 -0.037748883 0.000159038 0.071825414 0.016407259 0.000791626 -0.004310369 0.002126289 -0.000315991 0.005331194 -0.003798348 0.000429501 0.013833742 0.023519621 0.000003291 -0.070847408 -0.017073970 -0.001010530 0.002205164 0.007227526 0.004300482 0.002160780 0.007306281 -0.004080022 -0.000441531 -0.004171796 -0.004146154 -0.000690715 -0.004193546 0.003934780 -0.004149510 0.010399567 -0.000066021 0.071825414 0.020258110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -284.994751455280 -284.994973818250 -0.000222362970 -284.994976993135 -0.000003174885 -284.994977442326 -0.000000449191 -284.994977792696 -0.000000350370 -284.994984520499 -0.000006727802 -284.994984506566 0.000000013933 -284.994984530317 -0.000000023751 -284.994984540037 -0.000000009720 -284.994984540271 -0.000000000234 -284.994984540326 -0.000000000055 -284.994984540329 -0.000000000003 -284.994984540 12 2.835743918121e+02 -1.054537901405e+03 2.911814615830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 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 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 -18.794677 -14.022477 -10.016867 -9.961384 -9.958390 -9.948246 -0.986446 -0.845460 -0.760611 -0.664921 -0.538529 -0.494286 -0.460916 -0.422586 -0.409824 -0.386652 -0.372031 -0.342574 -0.308594 -0.301234 -0.296938 -0.232926 -0.101122 -0.021741 -0.016746 0.052327 0.079559 0.107650 0.117493 0.121362 0.145046 0.165125 0.196615 0.205365 0.230966 0.255036 0.269742 0.273115 0.324149 0.336581 0.337993 0.351053 0.381848 0.404434 0.441841 0.477729 0.504801 0.594105 0.606593 0.616515 0.668800 0.698872 0.757739 0.839048 0.850428 0.898023 0.930076 1.019241 1.035185 1.088797 1.150287 1.280233 1.313905 1.587956 22.354817 22.458396 22.571765 22.618814 31.474153 41.464492 29.117582 22.047989 15.957054 15.957560 15.949718 15.956134 2.679363 2.203946 1.510771 1.553621 1.563446 1.242424 0.928687 1.635697 1.670682 1.262238 1.765159 1.660342 1.970056 1.488616 1.428350 2.237764 2.007431 1.801089 1.732135 1.230039 1.233516 1.544000 1.088438 1.213075 1.155724 1.581777 1.337671 1.708868 1.341064 1.148907 1.252924 1.407407 2.384358 1.260872 1.351814 1.542103 2.453376 1.110760 1.762703 2.105743 2.642547 2.535359 2.033727 2.162629 2.085528 2.572138 3.004786 3.913810 2.885386 3.096447 3.143662 2.426789 2.816278 2.687257 2.795216 3.328796 3.356334 4.920480 57.412274 57.409927 57.397695 57.377841 80.061372 105.848322 2.835743918121D+02 PT174.100S Fri Jun 9 16:26:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C H H H H H -0.172224 0.011962 -0.428538 -0.426852 -0.062047 -0.164092 0.255500 0.254568 0.269820 0.270564 0.191339 0.00000 -9.94825 -0.98645 -0.84546 -0.76061 -0.66492 -0.53853 -0.49429 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0.34695 1.16045 0.82962 0.95437 0.74994 1.05310 0.82947 0.82409 0.16259 0.22589 0.22448 1.17428 0.81423 0.73220 0.62732 0.86037 0.88839 0.93210 0.04509 0.12721 0.22716 1.17421 0.81431 0.72746 0.63811 0.82162 0.90842 0.96922 0.05954 0.09464 0.21064 1.17470 0.81405 0.80166 0.46758 0.93308 0.89336 0.62974 0.11119 0.05942 0.15900 1.17467 0.81382 0.78779 0.33284 0.93933 0.78598 0.77567 0.11006 0.21069 0.21751 0.50269 0.24153 0.50276 0.24146 0.50151 0.22769 0.50143 0.22745 0.50989 0.30011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C H H H H H -0.190837 -0.014011 -0.428357 -0.418171 -0.043773 -0.148345 0.255790 0.255778 0.270803 0.271120 0.190004 0.00000 -9.59013541e-01 7.33220140e-01 -2.56570814e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4376 1.8637 -0.0065 3.0684 -54.2501 -33.3598 -33.3438 -6.9076 -0.0454 -0.0053 -13.9322 6.9581 6.9741 -6.9076 -0.0454 -0.0053 -30.2965 -0.0847 0.4215 0.6841 11.6773 0.2030 -0.3677 -1.0395 0.1587 0.0366 -1018.5098 -114.4419 -43.7497 -39.0650 -0.4048 1.7998 -0.2824 -0.0962 -0.1150 -155.7579 -141.8722 -23.3335 -0.1336 -0.0607 2.7492 0 -284.9949845 6.614E-9 1.681E-4 -10.3582287,5.1731451,5.1850836,-5.1356604,-0.0337869,-0.0039215 C01 [X(C4H5N1O1)] -0.9590135 0.7332201 -0.0025657 @ -0.000009142 0.000089900 0.000113452 -0.000567192 -0.000095948 0.000008673 -0.000025892 0.000136968 0.000174281 -0.000049680 0.000043350 -0.000011639 -0.000017199 -0.000121772 -0.000387720 0.000575795 0.000052693 -0.000011389 0.000024233 -0.000042595 -0.000009061 -0.000012491 -0.000047882 -0.000025969 0.000007657 -0.000010492 0.000026489 0.000042428 -0.000009381 -0.000005117 0.000031483 0.000005159 0.000128000 78.0489 AuxInfo=1/0/N:4,3,6,5,2,1/CRV:3.2,4.3,5.1,6.1/rA:11O1N1CCC3C2HHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000077049 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H5NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 78.0489 0 1 AuxInfo=1/0/N:4,3,6,5,2,1/CRV:3.2,4.3,5.1,6.1/rA:11O1N1CCC3C2HHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23750.inp" -scrdir="/scratch/" chk=000077049-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 000077049 1 2 3 4 5 6 7 8 9 10 11 16 14 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 (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| 0.000577 0.000169 0.011609 0.003812 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.900634e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 194.7870777705 70 164 70 22 22 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:4,3,6,5,2,1/CRV:3.2,4.3,5.1,6.1/rA:11O1N1CCC3C2HHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;/rC:;;;;;;;;;;; 0.000000 5.491971 0.000000 2.454240 3.544255 0.000000 2.842577 2.664906 1.548032 0.000000 1.253422 4.976525 1.519796 2.549669 0.000000 4.303362 1.193637 2.503046 1.471284 3.852474 0.000000 3.160430 3.622962 1.109209 2.205764 2.143381 2.772595 0.000000 3.162006 3.628856 1.109088 2.206060 2.144061 2.777082 1.763462 0.000000 2.777352 3.209235 2.186348 1.105458 2.791000 2.114900 3.114618 2.565050 0.000000 2.767280 3.210027 2.186009 1.105422 2.785408 2.115380 2.568019 3.114502 1.765517 0.000000 2.066395 5.775004 2.233711 3.555800 1.119543 4.726702 2.536883 2.534405 3.835951 3.833517 0.000000 C4H5NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:4,3,6,5,2,1/CRV:3.2,4.3,5.1,6.1/rA:11O1N1CCC3C2HHHHH/rB:;;s3;s1s3;s2s4;s3;s3;s4;s4;s5;/rC:;;;;;;;;;;; 15.5139619 1.5668682 1.4487427 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= 1081 NPrTT= 5601 LenC2= 1050 LenP2D= 4142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.94D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -284.879648153456 -284.908643979082 -0.028995825626 -284.967785963254 -0.059141984172 -284.815624517835 0.152161445419 -284.982473483600 -0.166848965765 -284.994744167266 -0.012270683667 -284.994986676398 -0.000242509131 -284.994990018835 -0.000003342438 -284.994990428157 -0.000000409321 -284.994983327321 0.000007100835 -284.994983344346 -0.000000017024 -284.994983340263 0.000000004083 -284.994983344990 -0.000000004727 -284.994983345294 -0.000000000304 -284.994983345297 -0.000000000003 -284.994983345299 -0.000000000002 -284.994983345 16 2.835744035755e+02 -1.054537951023e+03 2.911814863317e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 939524096 MDV= 936401014 LenX= 936401014 LenY= 936395673 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3983499. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.93D-15 2.78D-09 XBig12= 9.27D+01 4.89D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.93D-15 2.78D-09 XBig12= 1.01D+02 3.38D+00. 33 vectors produced by pass 2 Test12= 2.93D-15 2.78D-09 XBig12= 3.47D-01 1.21D-01. 33 vectors produced by pass 3 Test12= 2.93D-15 2.78D-09 XBig12= 2.49D-04 3.28D-03. 20 vectors produced by pass 4 Test12= 2.93D-15 2.78D-09 XBig12= 3.93D-08 4.11D-05. 3 vectors produced by pass 5 Test12= 2.93D-15 2.78D-09 XBig12= 4.40D-12 4.21D-07. 1 vectors produced by pass 6 Test12= 2.93D-15 2.78D-09 XBig12= 8.72D-16 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 156 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.438 -4.152 43.493 0.034 -0.001 31.154 118.531 -22.437 81.545 0.124 -0.006 47.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT114.200S Fri Jun 9 23:18:22 2017 -18.79468 -14.02248 -10.01687 -9.96138 -9.95839 -9.94825 -0.98645 -0.84546 -0.76061 -0.66492 -0.53853 -0.49429 -0.46092 -0.42259 -0.40982 -0.38665 -0.37203 -0.34257 -0.30859 -0.30123 -0.29694 -0.23293 -0.10112 -0.02174 -0.01675 0.05233 0.07956 0.10765 0.11749 0.12136 0.14505 0.16513 0.19661 0.20536 0.23097 0.25504 0.26974 0.27312 0.32415 0.33658 0.33799 0.35105 0.38185 0.40443 0.44184 0.47773 0.50480 0.59411 0.60659 0.61652 0.66880 0.69887 0.75774 0.83905 0.85043 0.89802 0.93008 1.01924 1.03518 1.08880 1.15029 1.28023 1.31390 1.58796 22.35482 22.45840 22.57177 22.61882 31.47415 41.46449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C H H H H H -0.190836 -0.014013 -0.428356 -0.418163 -0.043775 -0.148344 0.255788 0.255777 0.270800 0.271117 0.190005 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N C C C C -0.190836 -0.014013 0.083210 0.123754 0.146230 -0.148344 0.00000 9.64726783e-01 7.25660107e-01 6.47284114e-03 6.64381879e+01 -4.15188207e+00 4.34930119e+01 3.42060771e-02 -1.17063447e-03 3.11543547e+01 -0.0005 -0.0004 0.0004 3.3136 13.5817 32.8474 56.0652 143.3648 176.2987 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 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 55.3323 143.3647 176.2839 231.0510 368.2167 506.8987 656.0310 665.2852 842.5603 894.9853 960.4668 1045.5322 1068.4643 1167.9209 1267.4859 1269.4899 1347.9605 1369.1165 1429.4144 1446.0051 1643.5263 2200.1700 2887.5712 2983.6825 3016.6852 3028.1106 3072.7905 4.1123 6.2163 1.7737 8.6082 3.5527 7.2923 6.2514 1.1698 1.3332 3.1438 4.0759 1.8995 2.7827 1.2168 1.4330 1.0990 1.6062 1.2217 1.0849 1.0843 7.7021 12.4220 1.0858 1.0624 1.0595 1.0983 1.1008 0.0074 0.0753 0.0325 0.2708 0.2838 1.1040 1.5852 0.3050 0.5576 1.4836 2.2153 1.2234 1.8717 0.9779 1.3564 1.0435 1.7195 1.3492 1.3061 1.3358 12.2577 35.4285 5.3340 5.5722 5.6809 5.9335 6.1240 15.2206 16.6485 2.1464 3.0655 0.5093 4.1018 11.9775 13.8197 0.0718 11.1905 0.3177 0.0664 2.9187 1.2333 31.3487 0.3828 11.5817 6.5974 29.5570 29.3508 119.6653 13.7630 119.4934 18.9486 4.2063 4.4676 4.9187 8 7 6 6 6 6 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 0.26 0.00 0.00 -0.16 0.00 0.00 -0.34 0.00 0.00 0.04 0.00 0.00 -0.03 0.10 0.06 -0.14 -0.11 -0.06 -0.14 0.15 -0.21 -0.52 -0.14 0.21 -0.52 0.00 0.00 0.04 0.23 0.18 0.00 0.07 0.37 0.00 -0.13 -0.25 0.00 -0.07 -0.30 0.00 -0.08 0.05 0.00 -0.03 -0.09 0.00 -0.22 -0.27 0.01 -0.22 -0.27 -0.01 -0.10 -0.29 0.01 -0.10 -0.30 -0.01 -0.31 0.23 -0.01 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.17 0.24 0.35 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