Gaussian 09 GINC-KIMIK2063 CBGUSER 000139055 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.04981279999998 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:10FFFFN2N2C3C3C3C3/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5670.inp" -scrdir="/scratch/" chk=000139055.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 000139055 1 2 3 4 5 6 7 8 9 10 19 19 19 19 14 14 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 2 2 0 0 0 0 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 4 5 5 6 7 7 8 7 8 9 10 6 9 10 8 9 10 1.3376 1.3377 1.3409 1.3409 1.3601 1.3499 1.35 1.3839 1.3804 1.3803 estimate D2E/DX2|estimate D2E/DX2|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 6 5 1 1 8 2 2 7 3 3 5 4 4 6 5 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 8 9 9 7 10 10 5 7 7 6 8 8 119.1668 119.1658 120.9987 121.0982 117.9031 121.0015 121.0945 117.904 117.9362 119.1336 122.9302 117.9351 119.1348 122.9301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 5 5 1 1 9 9 1 1 8 8 2 2 7 7 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 6 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 10 10 3 7 4 8 2 10 2 10 3 5 3 5 4 6 4 6 0.0097 -179.9809 -0.0102 180.0 -0.0049 -0.005 179.985 -179.9903 -0.0003 -0.0096 -179.9799 179.9757 0.0054 -0.0148 179.9902 179.9952 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 100 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 10 10 10 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= 1830 NPrTT= 10080 LenC2= 1717 LenP2D= 6590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.81D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02152 0.02318 0.02329 0.02330 0.02350 0.02350 0.02350 0.16393 0.25000 0.25000 0.25000 0.25000 0.25068 0.25180 0.35788 0.45908 0.47445 0.49903 0.53283 0.53733 0.56705 0.57002 0.57732 0.63368 RFO step: Lambda=-1.10733089D-05. 1 2 3 0.00161424 0.00000208 0.00000000 0.00000202 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.60813 2.60814 2.60981 2.60980 2.60120 2.54210 2.54210 2.64892 2.68488 2.68488 2.07368 2.07368 2.11573 2.13277 2.03469 2.11572 2.13277 2.03470 2.03696 2.07142 2.17481 2.03695 2.07142 2.17481 0.00000 -3.14157 0.00000 3.14158 -0.00001 -0.00002 3.14158 3.14158 -0.00001 -0.00001 -3.14158 3.14157 0.00000 0.00002 -3.14158 -3.14158 0.00001 -0.00117 -0.00117 -0.00022 -0.00022 0.00115 -0.00084 -0.00084 -0.00065 0.00011 0.00011 -0.00020 -0.00020 0.00030 -0.00030 0.00000 0.00030 -0.00030 0.00000 0.00020 -0.00039 0.00020 0.00020 -0.00039 0.00020 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 0.00077 0.00076 0.00191 0.00191 0.00238 -0.00190 -0.00191 -0.00114 0.00024 0.00025 -0.00067 -0.00066 0.00083 -0.00052 -0.00031 0.00083 -0.00051 -0.00032 0.00065 -0.00162 0.00098 0.00065 -0.00163 0.00098 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00229 -0.00229 -0.00098 -0.00098 0.00154 -0.00090 -0.00089 -0.00102 0.00044 0.00044 -0.00050 -0.00049 0.00110 -0.00091 -0.00019 0.00110 -0.00091 -0.00019 0.00044 -0.00112 0.00068 0.00044 -0.00112 0.00068 -0.00002 -0.00006 0.00002 0.00002 0.00002 0.00003 0.00005 -0.00001 0.00001 0.00003 -0.00005 0.00007 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00151 -0.00153 0.00093 0.00094 0.00392 -0.00280 -0.00280 -0.00216 0.00068 0.00068 -0.00117 -0.00116 0.00192 -0.00143 -0.00049 0.00193 -0.00142 -0.00051 0.00109 -0.00274 0.00166 0.00109 -0.00275 0.00166 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 2.60662 2.60661 2.61074 2.61074 2.60512 2.53930 2.53930 2.64676 2.68556 2.68556 2.07252 2.07252 2.11765 2.13134 2.03420 2.11765 2.13134 2.03419 2.03804 2.06867 2.17647 2.03804 2.06867 2.17647 -0.00001 3.14158 0.00001 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00001 3.14157 -3.14157 -0.00001 0.00001 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001167 0.000410 0.004758 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.794164e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 5 6 7 7 8 7 8 9 10 6 9 10 8 9 10 1.3802 1.3802 1.3811 1.381 1.3765 1.3452 1.3452 1.4017 1.4208 1.4208 -DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 6 5 1 1 8 2 2 7 3 3 5 4 4 6 5 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 8 9 9 7 10 10 5 7 7 6 8 8 118.8133 118.813 121.2223 122.1986 116.5791 121.2219 122.1985 116.5797 116.709 118.6835 124.6076 116.7089 118.6837 124.6074 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 9 6 6 5 5 1 1 9 9 1 1 8 8 2 2 7 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 6 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 10 3 7 4 8 2 10 2 10 3 5 3 5 4 6 4 0.0002 180.0012 -0.0001 179.9994 -0.0005 -0.001 -180.0008 179.9994 -0.0004 -0.0007 180.0007 -180.0012 0.0002 0.0009 -179.9993 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.04981279999998 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:10FFFFN2N2C3C3C3C3/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;/rC:;;;;;;;;;; 0.000000 2.761800 0.000000 2.724248 4.713562 0.000000 4.713335 2.724186 5.357100 0.000000 3.613842 4.100902 2.305717 3.550057 0.000000 4.100724 3.613978 3.549998 2.305791 1.360100 0.000000 1.337586 2.368922 2.346482 3.594349 2.398729 2.763345 0.000000 2.368756 1.337741 3.594398 2.346419 2.763370 2.398731 1.383900 0.000000 2.366885 3.604630 1.340907 4.016605 1.349915 2.337034 1.380435 2.368293 0.000000 3.604384 2.366894 4.016602 1.340911 2.337105 1.350012 2.368225 1.380342 2.675900 0.000000 2.1072784 1.2252377 0.7747651 -14.09914 -10.08205 -10.08201 -10.07796 -10.07757 -1.22071 -1.20933 -1.19558 -1.19311 -1.01793 -0.83649 -0.82901 -0.69698 -0.66928 -0.60398 -0.58073 -0.55973 -0.53668 -0.52352 -0.52235 -0.47816 -0.46152 -0.44416 -0.42156 -0.41454 -0.40446 -0.39243 -0.38452 -0.33530 -0.31388 -0.29858 -0.24857 -0.13933 -0.10621 -0.05723 0.00126 0.02675 0.08405 0.09402 0.14936 0.16731 0.18504 0.19250 0.20630 0.25726 0.26766 0.28300 0.29566 0.30111 0.30805 0.33480 0.35940 0.37167 0.38215 0.39061 0.43048 0.47406 0.48984 0.50574 0.51340 0.57411 0.61478 0.61692 0.74246 0.74962 0.77713 0.79818 0.80685 0.84219 0.86480 0.89117 0.92173 0.94754 0.97288 0.99469 1.00756 1.05224 1.05384 1.07479 1.23079 1.39659 1.80225 1.86423 1.88856 1.96743 22.11582 22.39389 22.46138 22.58286 31.35851 31.46459 52.88688 52.90919 52.92215 52.96343 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 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 -24.35872 -24.35869 -24.34373 -24.34372 -14.09920 -14.09914 -10.08205 -10.08201 -10.07796 -10.07757 -1.22071 -1.20933 -1.19558 -1.19311 -1.01793 -0.83649 -0.82901 -0.69698 -0.66928 -0.60398 -0.58073 -0.55973 -0.53668 -0.52352 -0.52235 -0.47816 -0.46152 -0.44416 -0.42156 -0.41454 -0.40446 -0.39243 -0.38452 -0.33530 -0.31388 -0.29858 -0.24857 -0.13933 -0.10621 -0.05723 0.00126 0.02675 0.08405 0.09402 0.14936 0.16731 0.18504 0.19250 0.20630 0.25726 0.26766 0.28300 0.29566 0.30111 0.30805 0.33480 0.35940 0.37167 0.38215 0.39061 0.43048 0.47406 0.48984 0.50574 0.51340 0.57411 0.61478 0.61692 0.74246 0.74962 0.77713 0.79818 0.80685 0.84219 0.86480 0.89117 0.92173 0.94754 0.97288 0.99469 1.00756 1.05224 1.05384 1.07479 1.23079 1.39659 1.80225 1.86423 1.88856 1.96743 22.11582 22.39389 22.46138 22.58286 31.35851 31.46459 52.88688 52.90919 52.92215 52.96343 0.57956 -0.00075 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.09041 0.08384 0.03121 -0.05056 0.00657 0.02931 0.00840 0.02715 -0.01722 0.00008 -0.02972 0.02312 -0.01639 -0.00001 0.01132 0.00000 0.00000 0.00000 0.00148 0.00209 -0.00113 0.00000 0.00067 -0.00169 0.00000 0.00000 0.00328 0.00000 0.00000 -0.03292 0.01140 0.00004 -0.03761 -0.01624 -0.00148 0.01367 0.00201 0.00000 0.00477 -0.00221 0.00000 0.01345 0.00001 -0.00655 0.01148 -0.00205 0.00147 0.00000 0.01023 -0.00877 -0.01489 0.01533 0.00001 -0.00332 -0.01611 0.00602 -0.00001 -0.00506 -0.00050 -0.00001 0.00824 -0.00110 -0.00683 0.00000 -0.00294 0.00000 0.00115 -0.00288 -0.00126 0.00000 -0.00038 0.00431 -0.00126 -0.00716 -0.00196 0.00439 0.06713 0.09561 0.08477 0.04942 -0.00003 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-0.00029 0.35483 -0.33093 -0.12389 0.20098 -0.02791 -0.12327 -0.03436 -0.11487 0.07219 -0.00066 0.11970 -0.09554 0.06754 0.00003 -0.04724 0.00000 0.00000 0.00000 -0.00693 -0.00953 0.00534 0.00000 -0.00105 0.00313 0.00000 0.00000 -0.01301 -0.00002 0.00001 0.12838 -0.04662 -0.00017 0.15494 0.06788 0.00806 -0.05465 -0.00582 0.00001 -0.01252 -0.00878 0.00000 -0.03322 -0.00004 0.00593 -0.03978 0.03361 -0.01807 0.00001 -0.01773 0.01504 0.01325 -0.09588 -0.00004 0.01615 0.06500 -0.01288 0.00008 0.04566 0.01577 0.00008 -0.01885 0.05065 0.04957 0.00000 0.04743 -0.00004 0.00001 0.02680 0.01049 -0.00001 -0.00240 -0.02397 0.01313 0.03241 0.01123 -0.04436 -0.89165 -1.31129 -1.16205 -0.69103 -0.00930 -0.00268 0.00834 0.01670 -0.00489 0.00401 -0.18874 -0.27460 -0.23743 -0.13812 -0.00475 0.00011 0.00015 0.00013 -0.00020 0.00026 0.00042 -0.00045 -0.00017 -0.00010 0.29040 -0.26727 -0.09928 0.15904 -0.01486 -0.09869 -0.03330 -0.10629 0.07293 0.00168 0.15321 -0.10155 0.07084 0.00003 -0.04399 0.00000 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-0.0025 0.0002 -0.0012 -229.0520 -128.5918 -89.4582 -0.0014 0.0002 0.0018 0 0 0 0 0 0 0 0 0 0 152.04981279999998 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:10FFFFN2N2C3C3C3C3/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;/rC:;;;;;;;;;; 0.000000 2.832586 0.000000 2.819405 4.831109 0.000000 4.831111 2.819407 5.433400 0.000000 3.701864 4.195573 2.320977 3.586916 0.000000 4.195578 3.701866 3.586922 2.320974 1.376497 0.000000 1.380165 2.423929 2.410282 3.664115 2.449330 2.815803 0.000000 2.423931 1.380168 3.664112 2.410282 2.815794 2.449329 1.401750 0.000000 2.452186 3.685807 1.381050 4.053598 1.345219 2.342910 1.420775 2.401186 0.000000 3.685812 2.452187 4.053602 1.381046 2.342908 1.345220 2.401193 1.420775 2.673166 0.000000 1.9877044 1.1902989 0.7444808 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= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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= 1830 NPrTT= 10080 LenC2= 1715 LenP2D= 6552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.99D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -660.465121187239 -660.450888225683 0.014232961556 -660.518635675897 -0.067747450214 -660.511434197819 0.007201478078 -660.523481104556 -0.012046906737 -660.523846938879 -0.000365834322 -660.523857546153 -0.000010607275 -660.523796597225 0.000060948928 -660.523796572842 0.000000024383 -660.523796752410 -0.000000179568 -660.523796755204 -0.000000002794 -660.523796762901 -0.000000007697 -660.523796762907 -0.000000000006 -660.523796762917 -0.000000000010 -660.523796762921 -0.000000000004 -660.523796763 15 6.584800101950e+02 -2.618900218896e+03 7.701483779013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13726927. IVT= 49770 IEndB= 49770 NGot= 402653184 MDV= 389849640 LenX= 389849640 LenY= 389839199 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26243869e-04 9.08104767e-01 2.47729602e-04 1 2 3 4 5 6 7 8 9 10 9 9 9 9 7 7 6 6 6 6 0.017323630 0.032905648 0.000003331 -0.017250886 0.032798940 -0.000000670 0.030332626 -0.003627909 0.000008888 -0.030321020 -0.003640084 -0.000005130 0.008612757 -0.005272747 0.000012099 -0.008656522 -0.005227490 -0.000003294 -0.008556288 0.000846688 -0.000000951 0.008523270 0.000988359 -0.000001561 -0.019574253 -0.024826338 -0.000029987 0.019566686 -0.024945068 0.000017276 0.032905648 0.015251779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.532158340843 -660.532224721147 -0.000066380304 -660.532208346658 0.000016374489 -660.532232480688 -0.000024134030 -660.532233611606 -0.000001130918 -660.532233661591 -0.000000049985 -660.532233667610 -0.000000006019 -660.532233667801 -0.000000000191 -660.532233667815 -0.000000000014 -660.532233667814 0.000000000001 -660.532233668 10 6.578598269195e+02 -2.597431147761e+03 7.598690893640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13726927. IVT= 49770 IEndB= 49770 NGot= 402653184 MDV= 389849640 LenX= 389849640 LenY= 389839199 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= 5050 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 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 -24.358666 -24.358665 -24.340681 -24.340678 -14.107575 -14.107523 -10.091003 -10.090968 -10.089050 -10.088724 -1.200086 -1.189820 -1.177178 -1.175332 -1.018006 -0.834475 -0.834396 -0.691799 -0.666900 -0.596165 -0.573156 -0.553345 -0.527558 -0.515725 -0.511826 -0.466015 -0.454365 -0.435997 -0.417108 -0.411841 -0.398844 -0.390984 -0.383163 -0.339958 -0.318068 -0.304216 -0.260260 -0.148385 -0.117766 -0.082243 -0.022320 0.008411 0.039491 0.063232 0.131009 0.149079 0.181344 0.193810 0.195809 0.234200 0.269110 0.277028 0.288737 0.294447 0.300094 0.319175 0.351871 0.371757 0.379571 0.384192 0.419285 0.442300 0.474284 0.486979 0.511903 0.569475 0.609078 0.612570 0.733180 0.750878 0.780011 0.796536 0.813573 0.836689 0.865946 0.880416 0.922941 0.949991 0.963256 0.980692 0.997449 1.042556 1.049251 1.081449 1.229028 1.385714 1.778673 1.853445 1.877235 1.951208 22.110177 22.388245 22.436454 22.551097 31.357915 31.448195 52.873706 52.904635 52.916347 52.956314 37.167276 37.167284 37.166957 37.167532 22.047680 22.045838 15.954123 15.958079 15.956740 15.955991 3.544434 3.665592 3.651771 3.716052 2.048048 2.316593 2.032830 2.140000 2.283635 1.707212 2.690700 3.081234 2.767607 2.776023 1.660741 2.371361 2.483985 3.011657 3.261346 3.088829 3.292846 2.563811 3.147011 2.085163 2.304434 2.357543 2.291955 2.170303 2.200707 2.982156 3.243409 2.568079 3.689303 3.493703 2.896086 2.068708 1.407100 1.211462 1.451602 2.711676 1.281855 2.081811 2.517079 1.329527 2.272817 2.329179 2.471125 1.405130 1.990789 1.691127 3.258897 2.182883 3.900464 2.045720 2.292124 1.851447 2.043193 2.206667 2.446355 3.348224 2.892507 2.855899 2.824778 3.359063 2.764217 3.362553 3.131881 2.949159 3.175211 3.277504 3.231750 3.314436 3.221439 3.237735 4.013223 3.915658 6.313394 6.394510 6.411704 6.483085 57.409234 57.405926 57.393523 57.386175 80.093971 80.042349 135.439882 135.436880 135.435503 135.430086 6.578598269195D+02 PT149.300S 2017-07-12T08:36:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 F F F F N N C C C C -0.109546 -0.109632 -0.122803 -0.122798 -0.037239 -0.037288 0.133079 0.133065 0.136563 0.136600 0.00000 -14.10752 -10.09100 -10.09097 -10.08905 -10.08872 -1.20009 -1.18982 -1.17718 -1.17533 -1.01801 -0.83448 -0.83440 -0.69180 -0.66690 -0.59617 -0.57316 -0.55334 -0.52756 -0.51573 -0.51183 -0.46602 -0.45437 -0.43600 -0.41711 -0.41184 -0.39884 -0.39098 -0.38316 -0.33996 -0.31807 -0.30422 -0.26026 -0.14838 -0.11777 -0.08224 -0.02232 0.00841 0.03949 0.06323 0.13101 0.14908 0.18134 0.19381 0.19581 0.23420 0.26911 0.27703 0.28874 0.29445 0.30009 0.31918 0.35187 0.37176 0.37957 0.38419 0.41928 0.44230 0.47428 0.48698 0.51190 0.56947 0.60908 0.61257 0.73318 0.75088 0.78001 0.79654 0.81357 0.83669 0.86595 0.88042 0.92294 0.94999 0.96326 0.98069 0.99745 1.04256 1.04925 1.08145 1.22903 1.38571 1.77867 1.85344 1.87723 1.95121 22.11018 22.38825 22.43645 22.55110 31.35791 31.44819 52.87371 52.90463 52.91635 52.95631 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 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 -24.35867 -24.35867 -24.34068 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0.0000 0.0000 -2.5914 -5.4326 8.0241 0.0002 0.0000 0.0000 -0.0016 19.6025 -0.0031 -0.0004 6.4607 -0.0010 -0.0002 2.1119 -0.0013 0.0000 -839.0931 -591.2951 -42.1112 -0.0087 0.0010 -0.0087 -0.0004 0.0009 -0.0006 -238.0818 -132.7927 -93.9704 -0.0002 0.0004 -0.0028 0 -660.5322337 4.892E-9 7.07E-4 -1.9266685,-4.0390336,5.9657021,0.0001832,0.0000353,0.0000091 C01 [X(C4F4N2)] -0.0000624 0.8236967 0.000011 @ -0.000406686 -0.001116824 0.000000448 0.000407270 -0.001118306 -0.000000469 -0.000211290 0.000233561 0.000000854 0.000209010 0.000233900 0.000000288 0.001619676 0.000695028 0.000000538 -0.001619254 0.000695665 -0.000000238 -0.000200939 0.001259928 -0.000000184 0.000199227 0.001264008 0.000000539 -0.000304104 -0.001073100 -0.000001959 0.000307090 -0.001073859 0.000000182 152.04981279999998 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:10FFFFN2N2C3C3C3C3/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000139055 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4F4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.04981279999998 0 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:10FFFFN2N2C3C3C3C3/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5433.inp" -scrdir="/scratch/" chk=000139055-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 000139055 1 2 3 4 5 6 7 8 9 10 19 19 19 19 14 14 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 2 2 0 0 0 0 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| 0.001620 0.000707 0.006526 0.002823 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.550145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 519.1699702583 100 240 100 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 152.04981279999998 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:10FFFFN2N2C3C3C3C3/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;/rC:;;;;;;;;;; 0.000000 2.832587 0.000000 2.819406 4.831110 0.000000 4.831111 2.819406 5.433400 0.000000 3.701865 4.195573 2.320978 3.586916 0.000000 4.195578 3.701866 3.586922 2.320974 1.376497 0.000000 1.380165 2.423929 2.410283 3.664115 2.449331 2.815803 0.000000 2.423932 1.380168 3.664112 2.410281 2.815794 2.449329 1.401750 0.000000 2.452186 3.685807 1.381051 4.053598 1.345218 2.342909 1.420776 2.401186 0.000000 3.685812 2.452186 4.053603 1.381046 2.342908 1.345221 2.401193 1.420775 2.673166 0.000000 C4F4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 152.04981279999998 AuxInfo=1/0/N:7,8,9,10,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,9.2,10.2/rA:10FFFFN2N2C3C3C3C3/rB:;;;;s5;s1;s2s7;s3s5s7;s4s6s8;/rC:;;;;;;;;;; 1.9877042 1.1902988 0.7444807 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= 1830 NPrTT= 10080 LenC2= 1715 LenP2D= 6552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.99D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -660.460345498394 -660.427562747617 0.032782750777 -660.527078393806 -0.099515646189 -660.518850497082 0.008227896724 -660.529979901129 -0.011129404048 -660.532246527649 -0.002266626520 -660.532254946390 -0.000008418741 -660.532255270203 -0.000000323813 -660.532233540951 0.000021729252 -660.532233645162 -0.000000104211 -660.532233597968 0.000000047194 -660.532233664030 -0.000000066062 -660.532233667111 -0.000000003081 -660.532233667243 -0.000000000132 -660.532233667261 -0.000000000018 -660.532233667264 -0.000000000003 -660.532233667 16 6.578598252060e+02 -2.597431092831e+03 7.598690636990e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727087. IVT= 49930 IEndB= 49930 NGot= 402653184 MDV= 389849480 LenX= 389849480 LenY= 389839039 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= 5050 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 402652980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13697022. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 7.06D-15 3.03D-09 XBig12= 1.85D+02 9.14D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.06D-15 3.03D-09 XBig12= 9.22D+01 2.58D+00. 30 vectors produced by pass 2 Test12= 7.06D-15 3.03D-09 XBig12= 4.59D-01 1.84D-01. 30 vectors produced by pass 3 Test12= 7.06D-15 3.03D-09 XBig12= 1.80D-03 9.55D-03. 30 vectors produced by pass 4 Test12= 7.06D-15 3.03D-09 XBig12= 3.11D-07 1.43D-04. 13 vectors produced by pass 5 Test12= 7.06D-15 3.03D-09 XBig12= 1.67D-10 3.03D-06. 2 vectors produced by pass 6 Test12= 7.06D-15 3.03D-09 XBig12= 4.06D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 165 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.504 0.000 65.793 0.000 0.000 24.259 176.665 0.000 163.444 0.000 0.000 34.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT162.500S 2017-07-12T08:38:29.000+02:00 -24.35867 -24.35867 -24.34068 -24.34068 -14.10758 -14.10752 -10.09100 -10.09097 -10.08905 -10.08872 -1.20009 -1.18982 -1.17718 -1.17533 -1.01801 -0.83448 -0.83440 -0.69180 -0.66690 -0.59617 -0.57316 -0.55334 -0.52756 -0.51573 -0.51183 -0.46602 -0.45437 -0.43600 -0.41711 -0.41184 -0.39884 -0.39098 -0.38316 -0.33996 -0.31807 -0.30422 -0.26026 -0.14838 -0.11777 -0.08224 -0.02232 0.00841 0.03949 0.06323 0.13101 0.14908 0.18134 0.19381 0.19581 0.23420 0.26911 0.27703 0.28874 0.29445 0.30009 0.31918 0.35187 0.37176 0.37957 0.38419 0.41928 0.44230 0.47428 0.48698 0.51190 0.56947 0.60908 0.61257 0.73318 0.75088 0.78001 0.79654 0.81357 0.83669 0.86595 0.88042 0.92294 0.94999 0.96326 0.98069 0.99745 1.04256 1.04925 1.08145 1.22903 1.38571 1.77867 1.85344 1.87723 1.95121 22.11018 22.38825 22.43645 22.55110 31.35791 31.44820 52.87371 52.90463 52.91635 52.95631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 F F F F N N C C C C -0.120991 -0.120994 -0.138302 -0.138299 -0.029877 -0.029878 0.152759 0.152756 0.136411 0.136413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F F F N N C C C C -0.120991 -0.120994 -0.138302 -0.138299 -0.029877 -0.029878 0.152759 0.152756 0.136411 0.136413 0.00000 -7.06813638e-06 8.23695884e-01 1.09262357e-05 7.65037325e+01 5.51529468e-05 6.57925720e+01 -8.36892961e-05 7.50069169e-05 2.42591586e+01 -5.2937 -2.0106 -0.0011 -0.0005 0.0006 13.9352 128.6497 128.9073 247.9607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 128.6449 128.9065 247.9607 261.3111 273.7968 314.9897 394.8631 452.0330 458.6798 546.0611 593.7257 623.1224 626.6127 687.9133 722.8150 925.6840 1014.5814 1143.6817 1174.8046 1239.8867 1331.9395 1424.3218 1501.7977 1553.4801 18.5216 16.8872 18.8153 18.3278 13.2724 17.5092 13.5677 15.9252 16.2885 12.9684 14.0761 15.8392 12.2567 15.3818 12.2895 14.1703 13.7180 13.8307 13.1075 12.6430 12.5738 12.5509 12.1435 12.1722 0.1806 0.1653 0.6816 0.7374 0.5862 1.0235 1.2464 1.9172 2.0191 2.2783 2.9235 3.6235 2.8354 4.2887 3.7830 7.1541 8.3198 10.6587 10.6586 11.4516 13.1427 15.0017 16.1367 17.3074 0.0000 0.0020 0.5546 0.3967 16.3944 1.8715 0.0000 1.9713 0.0786 0.0000 1.5981 7.0136 4.5639 28.2344 0.0000 67.2362 111.3055 2.1347 19.0833 1.6563 341.4278 65.0294 85.5182 51.9147 9 9 9 9 7 7 6 6 6 6 0.00 0.00 0.61 0.00 0.00 -0.61 0.00 0.00 -0.30 0.00 0.00 0.31 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.53 0.00 0.00 0.53 0.00 0.00 -0.45 0.00 0.00 -0.45 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.04 0.58 -0.29 0.00 -0.58 -0.29 0.00 -0.08 0.26 0.00 0.08 0.26 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 0.00 0.07 0.00 0.00 0.07 0.00 -0.09 0.01 0.00 0.09 0.01 0.00 0.28 -0.39 0.00 0.28 0.39 0.00 -0.11 0.46 0.00 -0.11 -0.46 0.00 -0.01 -0.07 0.00 -0.01 0.07 0.00 -0.14 -0.10 0.00 -0.14 0.10 0.00 -0.12 -0.03 0.00 -0.12 0.03 0.00 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.54 0.00 0.00 -0.54 0.00 0.00 -0.29 0.00 0.00 -0.29 -0.29 -0.14 0.00 0.29 -0.14 0.00 0.03 0.52 0.00 -0.03 0.52 0.00 0.05 -0.20 0.00 -0.05 -0.20 0.00 -0.06 -0.23 0.00 0.06 -0.23 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.45 0.00 0.00 -0.45 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 0.46 0.00 0.00 -0.46 0.32 0.32 0.00 0.32 -0.32 0.00 -0.19 0.11 0.00 -0.19 -0.11 0.00 -0.21 0.22 0.00 -0.21 -0.22 0.00 0.20 0.25 0.00 0.20 -0.25 0.00 -0.14 0.18 0.00 -0.14 -0.18 0.00 0.05 -0.14 0.00 -0.05 -0.14 0.00 0.52 0.01 0.00 -0.52 0.01 0.00 0.03 0.23 0.00 -0.03 0.23 0.00 0.06 -0.12 0.00 -0.06 -0.12 0.00 0.36 0.05 0.00 -0.36 0.05 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.43 0.00 0.00 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