Gaussian 09 GINC-KIMIK2027 CBGUSER 000074401 EM64L-G09RevD.01 6-Jun-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,9,8,10,6,11,5,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:23OO1N2C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s1;s5;s6;s3s10;s8;s6;s8;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17709.inp" -scrdir="/scratch/" chk=000074401.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 000074401 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 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 3 3 4 4 4 5 6 6 8 8 8 9 9 9 10 10 11 12 12 12 7 8 7 5 11 5 6 7 9 10 13 12 14 15 16 17 18 11 19 23 20 21 22 1.368 1.4317 1.2378 1.3519 1.3518 1.3856 1.3904 1.455 1.4939 1.3906 1.0867 1.5139 1.0955 1.0954 1.0947 1.0961 1.0943 1.3855 1.0841 1.0851 1.0936 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 3 3 4 4 4 10 1 1 2 1 1 1 12 12 14 5 5 5 16 16 17 6 6 11 3 3 10 8 8 8 20 20 21 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 11 6 7 7 4 9 9 10 13 13 2 4 4 12 14 15 14 15 15 16 17 18 17 18 18 11 19 19 10 23 23 20 21 22 21 22 22 116.8452 116.3688 117.8999 122.3122 119.7878 124.0478 115.6126 120.3396 119.7351 121.8531 118.4071 124.032 111.5498 124.4181 109.0092 109.3752 109.3713 109.8395 109.8304 109.3996 111.3573 110.3658 110.905 106.7559 110.2687 107.0152 117.9086 121.0254 121.0657 124.0398 115.1811 120.7791 110.9563 110.595 110.6001 108.8612 108.8487 106.8659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 11 11 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 3 4 4 4 4 4 13 13 1 1 1 14 14 14 15 15 15 6 6 19 19 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 7 7 8 8 8 5 5 11 11 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 2 4 12 14 15 4 9 10 23 3 9 3 9 10 13 10 13 1 2 1 2 16 17 18 16 17 18 11 19 11 19 20 21 22 20 21 22 20 21 22 3 23 3 23 0.0015 -179.9433 179.9991 -59.8907 59.9023 -0.0209 -179.9911 0.0085 179.9433 0.0228 179.9917 -179.976 -0.0072 -0.0116 -179.2112 179.9873 0.7876 -150.0556 29.9998 29.9456 -149.999 -126.0966 -7.7143 110.7051 53.932 172.3143 -69.2663 0.0004 -179.8133 179.2275 -0.5862 -179.9866 -59.0741 59.1133 60.1901 -178.8975 -60.7101 -60.1735 60.739 178.9264 0.0013 -179.93 179.815 -0.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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= 4465 NPrTT= 22863 LenC2= 4201 LenP2D= 14588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.05D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00308 0.00582 0.01273 0.01882 0.01996 0.02116 0.02204 0.02222 0.02250 0.02253 0.02318 0.02701 0.05314 0.05461 0.05717 0.05826 0.06118 0.06900 0.07250 0.11030 0.13570 0.15179 0.15979 0.15998 0.16001 0.16002 0.16021 0.16077 0.16149 0.16464 0.21782 0.22112 0.22808 0.23958 0.24922 0.24998 0.25153 0.25708 0.30536 0.31637 0.32914 0.33994 0.34147 0.34192 0.34218 0.34245 0.34301 0.34431 0.34697 0.35240 0.35443 0.35544 0.38454 0.38680 0.45361 0.46566 0.48381 0.50127 0.50843 0.54195 0.56651 0.89886 RFO step: Lambda=-4.26597597D-07. 1 2 3 0.00179975 0.00000246 0.00000000 0.00000237 0.00000029 0.00000029 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 2.65109 2.82182 2.37562 2.59662 2.57553 2.71471 2.68579 2.82218 2.85603 2.65869 2.06492 2.88260 2.08851 2.08847 2.08648 2.07971 2.08701 2.67030 2.06752 2.07218 2.08867 2.08527 2.08521 2.02019 2.08037 2.07342 2.11964 2.09013 2.10854 2.00969 2.16496 2.09074 2.07405 2.11839 2.12690 1.94655 2.20974 1.86351 1.89100 1.89128 1.96538 1.96561 1.88456 1.94632 1.89012 1.94543 1.92206 1.83954 1.92043 2.05835 2.11913 2.10571 2.15495 2.01719 2.11105 1.91427 1.93683 1.93676 1.89021 1.89037 1.89415 -0.00021 3.14113 3.14090 -1.02119 1.01937 -0.00008 -3.14077 -0.00008 3.14132 0.00035 3.14095 -3.14049 0.00011 -0.00045 3.14123 3.14040 -0.00111 3.13998 -0.00188 -0.00085 3.14048 -2.12229 -0.00476 2.11019 1.02024 3.13778 -1.03046 0.00029 -3.14137 -3.14139 0.00014 -3.14134 -1.05359 1.05393 1.06856 -3.12687 -1.01935 -1.06759 1.02017 3.12769 -0.00002 -3.14142 -3.14155 0.00025 0.00006 0.00027 -0.00015 0.00010 -0.00005 -0.00007 0.00006 -0.00012 0.00001 -0.00006 -0.00002 -0.00002 -0.00007 -0.00006 0.00001 -0.00001 -0.00006 -0.00007 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00009 0.00013 -0.00004 0.00001 -0.00010 0.00009 0.00008 0.00000 -0.00008 -0.00006 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 0.00003 -0.00007 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00023 0.00052 -0.00009 -0.00004 -0.00002 0.00002 -0.00001 -0.00015 -0.00003 -0.00005 -0.00004 -0.00026 -0.00006 -0.00008 0.00012 -0.00004 -0.00015 -0.00011 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00012 0.00005 -0.00012 0.00010 0.00002 0.00001 -0.00014 0.00014 0.00010 -0.00005 -0.00005 -0.00007 0.00008 0.00000 0.00001 -0.00006 -0.00017 0.00003 0.00005 0.00012 -0.00010 0.00001 0.00034 -0.00041 -0.00016 0.00033 -0.00001 0.00007 -0.00006 -0.00003 0.00008 -0.00004 0.00003 0.00013 0.00007 -0.00007 -0.00009 -0.00008 0.00050 0.00028 0.00018 0.00018 0.00021 -0.00019 -0.00006 0.00042 -0.00022 0.00001 -0.00013 -0.00002 -0.00016 -0.00004 0.00012 -0.00001 0.00015 0.00327 0.00304 0.00324 0.00301 0.00181 0.00124 0.00186 0.00194 0.00137 0.00199 0.00024 0.00030 0.00008 0.00015 -0.00015 -0.00013 -0.00010 -0.00010 -0.00008 -0.00005 -0.00032 -0.00030 -0.00027 -0.00044 0.00023 -0.00051 0.00017 0.00003 0.00032 -0.00006 0.00019 -0.00006 -0.00012 0.00013 -0.00020 0.00000 -0.00007 0.00001 0.00012 -0.00013 -0.00008 0.00007 0.00001 -0.00012 0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00010 0.00004 -0.00017 0.00019 -0.00002 0.00006 -0.00017 0.00011 0.00016 0.00008 -0.00024 -0.00007 0.00000 0.00007 -0.00035 -0.00025 -0.00022 0.00016 0.00009 0.00051 -0.00001 0.00006 0.00019 -0.00055 0.00022 0.00008 -0.00002 -0.00004 0.00006 -0.00006 0.00005 0.00001 0.00021 -0.00004 0.00001 0.00000 -0.00006 -0.00012 -0.00030 -0.00007 0.00017 0.00003 0.00038 0.00082 -0.00024 -0.00083 0.00082 -0.00078 0.00037 -0.00124 -0.00009 0.00073 0.00024 0.00118 0.00069 -0.00171 -0.00147 -0.00217 -0.00193 0.00368 0.00303 0.00329 0.00259 0.00194 0.00219 -0.00071 -0.00082 -0.00021 -0.00032 -0.00010 0.00001 -0.00017 0.00033 0.00045 0.00027 -0.00054 -0.00042 -0.00060 0.00077 -0.00096 0.00089 -0.00085 0.00026 0.00084 -0.00015 0.00015 -0.00008 -0.00010 0.00012 -0.00034 -0.00003 -0.00012 -0.00003 -0.00014 -0.00019 -0.00016 0.00019 -0.00002 -0.00027 -0.00009 -0.00006 -0.00001 -0.00004 -0.00006 -0.00002 -0.00022 0.00010 -0.00029 0.00029 0.00000 0.00007 -0.00031 0.00025 0.00026 0.00003 -0.00029 -0.00014 0.00007 0.00007 -0.00034 -0.00031 -0.00038 0.00019 0.00014 0.00063 -0.00012 0.00006 0.00052 -0.00095 0.00006 0.00041 -0.00004 0.00003 0.00000 -0.00010 0.00013 -0.00003 0.00024 0.00009 0.00007 -0.00007 -0.00015 -0.00020 0.00021 0.00021 0.00035 0.00021 0.00059 0.00063 -0.00030 -0.00042 0.00060 -0.00078 0.00024 -0.00126 -0.00025 0.00069 0.00036 0.00117 0.00084 0.00157 0.00157 0.00107 0.00108 0.00549 0.00427 0.00515 0.00452 0.00330 0.00418 -0.00047 -0.00052 -0.00013 -0.00018 -0.00025 -0.00012 -0.00026 0.00023 0.00037 0.00022 -0.00086 -0.00072 -0.00087 0.00033 -0.00073 0.00038 -0.00069 2.65135 2.82265 2.37547 2.59677 2.57546 2.71461 2.68591 2.82183 2.85600 2.65857 2.06488 2.88246 2.08833 2.08831 2.08666 2.07969 2.08674 2.67021 2.06745 2.07217 2.08864 2.08521 2.08519 2.01997 2.08046 2.07313 2.11993 2.09013 2.10860 2.00938 2.16521 2.09101 2.07407 2.11810 2.12676 1.94662 2.20980 1.86317 1.89070 1.89089 1.96557 1.96575 1.88519 1.94621 1.89018 1.94595 1.92111 1.83960 1.92084 2.05831 2.11916 2.10571 2.15485 2.01732 2.11102 1.91451 1.93693 1.93683 1.89014 1.89022 1.89395 0.00000 3.14134 3.14125 -1.02098 1.01996 0.00055 -3.14107 -0.00050 -3.14127 -0.00043 3.14119 3.14143 -0.00013 0.00024 3.14159 3.14157 -0.00027 3.14155 -0.00030 0.00023 3.14156 -2.11680 -0.00049 2.11534 1.02476 3.14108 -1.02628 -0.00018 3.14130 -3.14151 -0.00004 3.14159 -1.05371 1.05367 1.06879 -3.12651 -1.01913 -1.06844 1.01944 3.12682 0.00031 3.14103 -3.14117 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000049 0.007743 0.001800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.431961e-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 3 3 4 4 4 5 6 6 8 8 8 9 9 9 10 10 11 12 12 12 7 8 7 5 11 5 6 7 9 10 13 12 14 15 16 17 18 11 19 23 20 21 22 1.4029 1.4932 1.2571 1.3741 1.3629 1.4366 1.4213 1.4934 1.5113 1.4069 1.0927 1.5254 1.1052 1.1052 1.1041 1.1005 1.1044 1.4131 1.0941 1.0966 1.1053 1.1035 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 5 5 5 6 3 3 4 4 4 10 1 1 2 1 1 1 12 12 14 5 5 5 16 16 17 6 6 11 3 3 10 8 8 8 20 20 21 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 11 6 7 7 4 9 9 10 13 13 2 4 4 12 14 15 14 15 15 16 17 18 17 18 18 11 19 19 10 23 23 20 21 22 21 22 22 115.7483 119.1963 118.7985 121.4461 119.7554 120.8103 115.1468 124.0429 119.7908 118.8342 121.375 121.8625 111.529 126.6085 106.7714 108.3464 108.3622 112.6078 112.6212 107.9772 111.5161 108.2959 111.4649 110.1261 105.398 110.0326 117.9348 121.4171 120.6481 123.4694 115.5762 120.9544 109.6795 110.9725 110.9682 108.3009 108.3104 108.5269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 8 7 7 7 11 11 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 3 4 4 4 4 4 13 13 1 1 1 14 14 14 15 15 15 6 6 19 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 7 7 8 8 8 5 5 11 11 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 2 4 12 14 15 4 9 10 23 3 9 3 9 10 13 10 13 1 2 1 2 16 17 18 16 17 18 11 19 11 19 20 21 22 20 21 22 20 21 22 3 23 3 -0.0121 179.9735 179.9603 -58.51 58.4058 -0.0048 -179.9529 -0.0046 -180.0156 0.0198 179.9631 180.0631 0.0064 -0.0256 179.9791 179.9318 -0.0635 179.9078 -0.1075 -0.0485 179.9363 -121.5983 -0.2725 120.905 58.4555 179.7813 -59.0412 0.0167 180.0126 -179.9881 0.0078 180.0144 -60.3662 60.3857 61.224 -179.1565 -58.4046 -61.1682 58.4513 179.2032 -0.0014 180.0101 -179.9973 -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 0 154.10179999999997 AuxInfo=1/0/N:12,9,8,10,6,11,5,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:23OO1N2C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s1;s5;s6;s3s10;s8;s6;s8;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301879 0.000000 4.707197 4.289550 0.000000 2.334636 2.384327 2.417587 0.000000 3.584947 2.953868 1.351863 1.385558 0.000000 2.725292 3.567751 2.795165 1.390397 2.378209 0.000000 1.367962 1.237772 3.748213 1.455001 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2.436633 2.603604 1.511345 3.878648 3.061832 5.406360 0.000000 4.121141 4.899432 2.445094 2.446700 2.812559 1.406918 3.811271 5.612627 4.320909 0.000000 4.961619 5.116001 1.362914 2.775061 2.360651 2.416368 4.268481 6.433006 3.705557 1.413060 0.000000 2.423051 4.222109 7.235840 4.805538 6.165541 4.832073 3.726520 1.525408 6.775967 6.171248 7.219565 0.000000 2.310718 3.967861 3.918289 2.170707 3.447072 1.092708 2.710753 3.710254 4.767191 2.185002 3.422895 4.032838 0.000000 2.118992 2.667831 6.428800 4.085232 5.174002 4.688327 2.705100 1.105192 5.392335 6.072694 6.780593 2.201020 4.310134 0.000000 2.119180 2.666460 6.427987 4.085315 5.173118 4.689458 2.704581 1.105170 5.390194 6.073410 6.780451 2.201168 4.312375 1.787962 0.000000 4.399411 2.588507 3.192498 2.931525 2.174228 4.259845 3.037751 5.183014 1.104115 4.860425 4.380913 6.599428 5.034981 4.948203 5.252552 0.000000 5.503481 3.942157 2.448827 3.475272 2.130642 4.587934 4.133420 6.503183 1.100535 4.733381 3.811691 7.857401 5.571873 6.479265 6.478175 1.807335 0.000000 4.405100 2.598961 3.188044 2.934500 2.173806 4.261028 3.044571 5.190365 1.104398 4.858608 4.376796 6.605337 5.037560 5.264117 4.953126 1.756790 1.806536 0.000000 4.769143 5.861396 3.424962 3.449175 3.905951 2.186592 4.705099 6.225282 5.412906 1.094083 2.184022 6.552338 2.546130 6.748537 6.749679 5.939268 5.788888 5.937191 0.000000 3.394849 4.857942 8.231881 5.788783 7.100053 5.913927 4.585626 2.164268 7.570498 7.266064 8.284293 1.105277 5.136581 2.548659 2.548489 7.317812 8.666809 7.324383 7.657547 0.000000 2.679051 4.649630 7.263177 4.903225 6.289447 4.743067 4.007875 2.179326 7.023630 6.005998 7.127265 1.103475 3.867671 3.115279 2.550207 7.016013 8.077045 6.793161 6.287122 1.790321 0.000000 2.679138 4.650298 7.264160 4.903404 6.290350 4.742409 4.008311 2.179250 7.025291 6.005775 7.127799 1.103444 3.865758 2.549653 3.115311 6.790671 8.077950 7.023524 6.286494 1.790404 1.791381 0.000000 6.037103 6.184866 2.085750 3.870733 3.327606 3.422934 5.363986 7.515756 4.521909 2.189325 1.096552 8.253556 4.352880 7.865730 7.865447 5.228111 4.403614 5.222515 2.534802 9.329857 8.121015 8.121715 0.000000 1.7700262 0.5652942 0.4319610 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= 140 140 140 141 141 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 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= 4465 NPrTT= 22863 LenC2= 4185 LenP2D= 14447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.16D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.792270851850 -553.768972316791 0.023298535059 -553.921062967844 -0.152090651052 -553.583041780143 0.338021187700 -554.011530167470 -0.428488387327 -554.036357193191 -0.024827025721 -554.037551156343 -0.001193963152 -554.037575718001 -0.000024561658 -554.037581627156 -0.000005909154 -554.037582701534 -0.000001074378 -554.037603233571 -0.000020532037 -554.037603328807 -0.000000095236 -554.037603347647 -0.000000018840 -554.037603415514 -0.000000067867 -554.037603421575 -0.000000006061 -554.037603421947 -0.000000000372 -554.037603421989 -0.000000000042 -554.037603421990 -0.000000000001 -554.037603422 18 5.522591734550e+02 -2.656137925915e+03 8.682754028810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13503814e-01 -1.13760286e+00 -6.57038607e-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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008976236 -0.022136328 -0.006987494 0.014610061 0.025006793 0.007895959 -0.008051745 -0.002344195 -0.001311058 0.008658269 -0.019391462 0.001944785 -0.011950577 0.037325742 -0.005498076 0.006805633 -0.023119132 0.004590950 -0.007647009 0.000595585 0.001275622 0.027787866 0.005842834 0.001601807 -0.011258763 0.010934186 -0.006008605 0.002996938 -0.013004301 0.002999935 -0.021555290 0.000506983 -0.003523555 -0.005266349 -0.007658269 -0.002680185 0.006833668 0.000602183 -0.000266008 -0.000107526 0.008178381 -0.000771044 0.000525612 0.006197656 0.005718490 0.008082580 0.004024502 0.000745097 -0.005934637 -0.002346742 -0.001050968 0.006985395 0.003392834 0.002236172 -0.001967366 -0.006203737 0.000801322 0.005820813 0.002572200 0.000647918 0.000935987 -0.004807522 0.004633132 0.000255181 -0.000900364 -0.006486742 -0.007582505 -0.003267827 -0.000507453 0.037325742 0.009884271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.051234137991 -554.051317721423 -0.000083583432 -554.051316805651 0.000000915772 -554.051364434774 -0.000047629123 -554.051363719895 0.000000714879 -554.051364723341 -0.000001003446 -554.051364745482 -0.000000022141 -554.051364748341 -0.000000002859 -554.051364748903 -0.000000000562 -554.051364748928 -0.000000000025 -554.051364748934 -0.000000000005 -554.051364749 11 5.513851994658e+02 -2.628778755818e+03 8.552417326074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 V V V V V -18.807772 -18.763387 -14.002896 -10.034790 -9.961133 -9.960976 -9.947325 -9.938784 -9.932682 -9.924078 -9.900777 -9.881400 -1.009478 -0.931515 -0.872845 -0.750946 -0.723723 -0.704319 -0.643673 -0.606341 -0.576578 -0.550557 -0.518971 -0.477702 -0.451819 -0.440053 -0.439522 -0.406609 -0.395363 -0.391510 -0.367567 -0.365199 -0.361565 -0.354880 -0.335570 -0.333761 -0.329966 -0.324428 -0.305120 -0.266065 -0.258816 -0.241175 -0.230054 -0.206707 -0.096226 -0.062056 -0.009420 0.049867 0.083823 0.087121 0.100370 0.103954 0.115551 0.126829 0.138475 0.152857 0.155237 0.158053 0.165425 0.178222 0.183788 0.191760 0.195515 0.195949 0.209850 0.223156 0.238146 0.241629 0.257812 0.264771 0.269493 0.276725 0.279182 0.292202 0.301570 0.318830 0.324521 0.328810 0.338437 0.350104 0.350640 0.358951 0.373970 0.395054 0.403565 0.405092 0.409929 0.422493 0.444865 0.466196 0.482897 0.499617 0.517163 0.541802 0.558197 0.593583 0.624811 0.636035 0.644633 0.697144 0.720947 0.721969 0.763704 0.805797 0.832729 0.845467 0.858458 0.871285 0.891546 0.912775 0.942268 0.965181 0.991660 1.033239 1.037642 1.055347 1.071487 1.079656 1.100698 1.113422 1.130488 1.164037 1.211092 1.260422 1.276140 1.336524 1.368989 1.455383 1.693392 1.755262 22.298810 22.463824 22.488859 22.557960 22.579400 22.617752 22.642048 22.670142 22.721593 31.523781 41.517558 41.556451 29.115654 29.116804 22.045922 15.956011 15.956083 15.959761 15.955574 15.953351 15.954384 15.954780 15.956584 15.955038 2.476965 2.806607 1.818873 1.708975 1.624474 1.562645 1.542780 1.618261 1.563332 1.567492 1.693795 1.383441 1.462672 1.132042 1.432679 2.124100 1.083463 1.401670 1.276886 1.377208 1.499442 1.271457 1.045400 1.487429 1.228916 1.232305 2.080345 1.545183 2.098286 1.290677 2.466122 1.908733 1.804835 1.618753 1.998495 2.262204 1.193837 1.916834 1.122731 1.272440 1.224750 1.240746 1.208722 1.170263 1.403906 1.111670 1.659105 1.285774 1.159484 1.672676 1.398735 1.129638 1.609886 1.607399 1.068969 1.398275 1.531968 1.343705 1.254816 1.715429 1.323528 1.610462 1.872083 1.172587 1.265925 1.640539 2.094513 2.049431 1.379946 1.593371 2.366132 2.429888 1.556766 2.587496 1.359972 2.426902 2.242771 2.184506 2.534283 1.555645 1.946642 2.583448 2.893532 2.672664 2.513440 2.285406 2.083895 2.138002 2.635566 2.415621 2.388830 2.666570 2.741736 2.638520 3.003224 2.691873 2.811441 2.962938 2.964798 3.036347 2.749053 2.817525 2.731935 2.452988 2.637210 2.735348 2.561666 2.833634 2.757465 2.728039 2.971399 2.731173 2.850053 2.765032 3.395782 3.514596 5.081253 5.410500 57.410217 57.408084 57.404886 57.400536 57.404129 57.385587 57.395194 57.388691 57.384137 80.069686 105.848265 105.840072 5.513851994658D+02 PT1151.100S Tue Jun 6 17:00:18 2017 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 N C C C C C C C C C H H H H H H H H H H H -0.248153 -0.229908 -0.011316 0.129899 0.047614 -0.262168 0.163292 -0.222925 -0.754622 -0.178951 -0.370827 -0.680747 0.271219 0.225808 0.227274 0.224037 0.247195 0.256583 0.240094 0.217923 0.226366 0.231263 0.251052 0.00000 -9.96098 -9.94733 -9.93878 -9.93268 -9.92408 -9.90078 -9.88140 -1.00948 -0.93151 -0.87285 -0.75095 -0.72372 -0.70432 -0.64367 -0.60634 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85927 0.94903 0.90548 0.98077 1.17566 1.25805 0.18171 0.37912 0.47338 1.13253 0.85915 0.97434 0.86712 1.30213 1.06017 1.01355 0.42760 0.22554 0.38554 1.15980 0.83027 0.89259 0.75087 1.07405 1.01691 0.82364 0.16013 0.04106 0.29044 1.17432 0.81389 0.74877 0.49075 0.88645 0.92067 0.80932 -0.04499 -0.12749 0.23943 1.17450 0.81387 0.77095 0.39896 0.86922 0.93266 0.71895 0.09373 -0.05781 0.19683 1.17443 0.81399 0.76111 0.53651 0.95731 0.92757 0.71130 0.07948 0.07009 0.21472 1.17461 0.81378 0.80123 0.26073 0.88036 0.83306 0.73490 0.06670 0.07381 0.17620 1.17444 0.81421 0.75082 0.59832 0.67419 0.92026 0.97891 0.02164 0.08900 0.19906 1.17419 0.81428 0.72763 0.71046 0.95801 0.85202 0.92884 0.21377 0.13515 0.22142 1.17438 0.81415 0.75454 0.51297 0.91397 0.94367 0.76255 -0.09244 0.14489 0.24830 1.17446 0.81414 0.77317 0.49837 0.96675 0.87330 0.73085 0.16787 0.13372 0.21681 1.17422 0.81436 0.72597 0.68279 0.90327 0.88183 0.93534 0.17930 0.14766 0.22907 0.51081 0.20481 0.51274 0.25701 0.51273 0.25697 0.50401 0.25363 0.50790 0.24966 0.50396 0.25411 0.51306 0.25267 0.50713 0.27850 0.50878 0.26173 0.50880 0.26173 0.51588 0.23934 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 N C C C C C C C C C H H H H H H H H H H H -0.294875 -0.247665 -0.039758 0.088888 0.088123 -0.246500 0.184621 -0.220850 -0.735774 -0.176988 -0.349453 -0.673815 0.284381 0.230249 0.230298 0.242359 0.242445 0.241929 0.234271 0.214374 0.229494 0.229472 0.244775 0.00000 8.63956850e-01 -1.11651202e+00 1.80498064e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1960 -2.8379 0.0459 3.5886 -64.4730 -69.2009 -71.4396 2.0116 -0.3395 0.1550 3.8982 -0.8297 -3.0684 2.0116 -0.3395 0.1550 43.7901 -20.3340 17.3143 -24.4092 -24.4353 5.3420 0.5662 4.0462 6.8449 0.9415 -2275.2901 -807.1132 -94.7617 122.1627 7.6698 42.6077 10.3340 16.5852 8.5097 -530.4561 -431.1782 -155.5560 3.2097 7.0628 12.2844 0 -554.0513647 5.614E-9 8.433E-5 2.8981817,-0.6168667,-2.2813151,1.4956097,-0.2523811,0.1152022 C01 [X(C9H11N1O2)] 0.8639568 -1.116512 0.0180498 @ -0.000189092 -0.000116227 0.000021105 -0.000001938 -0.000154734 0.000024784 -0.000079969 -0.000064858 -0.000037739 0.000115911 0.000233212 0.000020208 0.000188473 -0.000080310 0.000040492 -0.000094447 -0.000002239 0.000005110 -0.000150216 0.000079789 -0.000072192 0.000361023 0.000241830 -0.000038480 0.000030993 -0.000050819 0.000105292 0.000029355 -0.000019445 -0.000016963 0.000005468 0.000015299 0.000035474 -0.000016154 0.000060803 0.000017408 -0.000034046 -0.000018918 0.000025297 -0.000041776 -0.000076868 0.000025205 -0.000043768 -0.000079427 -0.000007706 -0.000064258 0.000031923 -0.000037988 0.000020893 0.000031307 -0.000031445 -0.000049065 -0.000004102 -0.000052730 0.000001960 0.000029163 -0.000005803 -0.000014845 -0.000033453 -0.000006936 0.000004797 0.000001584 -0.000029564 0.000006669 -0.000005361 0.000023160 0.000014030 -0.000018149 -0.000005989 154.10179999999997 AuxInfo=1/0/N:12,9,8,10,6,11,5,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:23OO1N2C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s1;s5;s6;s3s10;s8;s6;s8;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000074401 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,9,8,10,6,11,5,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:23OO1N2C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s1;s5;s6;s3s10;s8;s6;s8;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29006.inp" -scrdir="/scratch/" chk=000074401-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 000074401 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000388 0.000094 0.012105 0.003013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.1004846548 142 332 142 44 44 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 0 154.10179999999997 AuxInfo=1/0/N:12,9,8,10,6,11,5,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:23OO1N2C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s1;s5;s6;s3s10;s8;s6;s8;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326036 0.000000 4.837134 4.371182 0.000000 2.395029 2.459651 2.444154 0.000000 3.742841 3.000379 1.374072 1.436564 0.000000 2.714557 3.704669 2.825780 1.421261 2.459844 0.000000 1.402897 1.257124 3.814007 1.493432 2.555888 2.521341 0.000000 1.493240 2.729324 6.203717 3.772803 5.000819 4.206713 2.453157 0.000000 4.449123 2.851144 2.436632 2.603604 1.511345 3.878648 3.061832 5.406359 0.000000 4.121141 4.899432 2.445094 2.446700 2.812558 1.406919 3.811272 5.612627 4.320908 0.000000 4.961619 5.116001 1.362915 2.775060 2.360651 2.416368 4.268481 6.433006 3.705557 1.413059 0.000000 2.423052 4.222110 7.235840 4.805539 6.165540 4.832073 3.726520 1.525409 6.775967 6.171248 7.219565 0.000000 2.310718 3.967862 3.918288 2.170706 3.447071 1.092707 2.710754 3.710254 4.767191 2.185002 3.422894 4.032839 0.000000 2.118992 2.667832 6.428800 4.085233 5.174003 4.688327 2.705100 1.105192 5.392335 6.072695 6.780593 2.201019 4.310135 0.000000 2.119181 2.666460 6.427987 4.085315 5.173118 4.689458 2.704581 1.105170 5.390194 6.073410 6.780451 2.201167 4.312376 1.787962 0.000000 4.399412 2.588507 3.192498 2.931525 2.174228 4.259845 3.037751 5.183014 1.104115 4.860425 4.380913 6.599429 5.034981 4.948204 5.252553 0.000000 5.503480 3.942157 2.448827 3.475272 2.130642 4.587933 4.133420 6.503183 1.100535 4.733381 3.811691 7.857400 5.571872 6.479266 6.478175 1.807335 0.000000 4.405099 2.598960 3.188044 2.934500 2.173805 4.261028 3.044570 5.190364 1.104398 4.858608 4.376796 6.605336 5.037559 5.264117 4.953125 1.756790 1.806536 0.000000 4.769142 5.861396 3.424962 3.449175 3.905951 2.186592 4.705100 6.225281 5.412905 1.094083 2.184021 6.552338 2.546130 6.748537 6.749679 5.939268 5.788888 5.937191 0.000000 3.394850 4.857943 8.231881 5.788784 7.100053 5.913927 4.585626 2.164269 7.570498 7.266065 8.284294 1.105277 5.136581 2.548659 2.548489 7.317813 8.666809 7.324383 7.657547 0.000000 2.679052 4.649631 7.263177 4.903226 6.289447 4.743067 4.007875 2.179327 7.023630 6.005998 7.127266 1.103475 3.867672 3.115279 2.550208 7.016014 8.077046 6.793161 6.287122 1.790321 0.000000 2.679138 4.650298 7.264159 4.903404 6.290349 4.742409 4.008311 2.179250 7.025291 6.005775 7.127798 1.103445 3.865758 2.549652 3.115312 6.790671 8.077950 7.023523 6.286494 1.790404 1.791380 0.000000 6.037102 6.184866 2.085750 3.870733 3.327606 3.422934 5.363986 7.515755 4.521909 2.189325 1.096552 8.253555 4.352879 7.865730 7.865447 5.228111 4.403613 5.222515 2.534802 9.329857 8.121016 8.121715 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,9,8,10,6,11,5,4,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:23OO1N2C3C3C3C3CCC3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s4;s1;s5;s6;s3s10;s8;s6;s8;s8;s9;s9;s9;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7700262 0.5652943 0.4319611 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= 4465 NPrTT= 22863 LenC2= 4185 LenP2D= 14447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.16D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.815456055167 -553.767801142656 0.047654912511 -553.935778727603 -0.167977584947 -553.944634602754 -0.008855875151 -554.044209428935 -0.099574826181 -554.050687153221 -0.006477724286 -554.051230996672 -0.000543843451 -554.051386237428 -0.000155240755 -554.051394130411 -0.000007892983 -554.051358251073 0.000035879338 -554.051357291303 0.000000959771 -554.051358554023 -0.000001262720 -554.051358525968 0.000000028055 -554.051358568696 -0.000000042728 -554.051358571327 -0.000000002631 -554.051358571410 -0.000000000083 -554.051358571425 -0.000000000015 -554.051358571430 -0.000000000005 -554.051358571 18 5.513851881506e+02 -2.628778786847e+03 8.552417554704e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 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= 5.99D-15 1.39D-09 XBig12= 2.61D+02 1.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.29D+02 2.48D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 5.24D-01 8.46D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 2.38D-04 1.67D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.65D-08 1.48D-05. 8 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.92D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 6.25D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.212 6.246 124.176 -0.030 0.016 58.879 252.907 14.993 256.946 -0.098 0.012 91.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT788.300S Tue Jun 6 17:03:42 2017 -18.80777 -18.76338 -14.00290 -10.03479 -9.96113 -9.96098 -9.94733 -9.93878 -9.93268 -9.92408 -9.90078 -9.88140 -1.00948 -0.93151 -0.87285 -0.75095 -0.72372 -0.70432 -0.64367 -0.60634 -0.57658 -0.55056 -0.51897 -0.47770 -0.45182 -0.44005 -0.43952 -0.40661 -0.39536 -0.39151 -0.36757 -0.36520 -0.36156 -0.35488 -0.33557 -0.33376 -0.32997 -0.32443 -0.30512 -0.26606 -0.25882 -0.24117 -0.23005 -0.20671 -0.09622 -0.06205 -0.00942 0.04986 0.08382 0.08712 0.10036 0.10395 0.11555 0.12683 0.13847 0.15286 0.15525 0.15805 0.16543 0.17822 0.18379 0.19176 0.19551 0.19595 0.20985 0.22315 0.23814 0.24162 0.25783 0.26477 0.26949 0.27672 0.27920 0.29222 0.30157 0.31882 0.32452 0.32880 0.33844 0.35009 0.35064 0.35895 0.37397 0.39506 0.40358 0.40509 0.40993 0.42248 0.44485 0.46618 0.48288 0.49961 0.51714 0.54180 0.55820 0.59358 0.62481 0.63602 0.64463 0.69712 0.72094 0.72195 0.76372 0.80579 0.83272 0.84546 0.85845 0.87127 0.89156 0.91279 0.94227 0.96519 0.99166 1.03326 1.03766 1.05534 1.07148 1.07967 1.10070 1.11343 1.13049 1.16405 1.21112 1.26042 1.27615 1.33653 1.36898 1.45539 1.69338 1.75524 22.29881 22.46382 22.48886 22.55796 22.57940 22.61775 22.64205 22.67014 22.72159 31.52378 41.51756 41.55645 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 N C C C C C C C C C H H H H H H H H H H H -0.294850 -0.247647 -0.039803 0.088954 0.088122 -0.246584 0.184594 -0.220890 -0.735833 -0.177001 -0.349396 -0.673746 0.284396 0.230259 0.230306 0.242369 0.242465 0.241945 0.234276 0.214356 0.229479 0.229457 0.244772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.294850 -0.247647 -0.039803 0.088954 0.088122 0.037812 0.184594 0.239675 -0.009053 0.057275 -0.104624 -0.000454 0.00000 9.28772652e-01 -1.06334985e+00 7.54817772e-04 1.48212459e+02 6.24638725e+00 1.24176500e+02 -3.03280491e-02 1.64069656e-02 5.88794670e+01 -22.0698 -4.2520 -0.0008 -0.0007 -0.0007 8.8429 13.1545 55.6016 88.4820 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 -10.5974 55.2287 88.4765 109.1734 137.8240 169.2304 228.6851 250.2972 258.2403 295.3141 369.0544 389.7580 434.2342 480.6907 481.6001 561.5240 654.4456 699.0439 749.4201 769.9462 796.7813 811.5323 829.2297 867.0300 955.4083 963.3432 998.0736 1012.6444 1039.3750 1044.3411 1063.4868 1111.5693 1133.5663 1136.2497 1210.4120 1235.7575 1249.1196 1264.4571 1305.8487 1356.7039 1397.7647 1398.0173 1414.4455 1430.9208 1452.7477 1455.0728 1463.6390 1473.3597 1486.5659 1542.7187 1579.9401 1616.2003 2995.0124 2999.3600 3008.4007 3066.3613 3077.4914 3092.1839 3106.3409 3125.7406 3127.9135 3160.2241 3185.0361 2.7234 4.6907 3.0014 3.7169 2.8488 1.0507 1.9440 3.9190 1.7277 4.8417 5.4866 3.4258 4.5079 4.2024 2.8321 6.3289 7.0964 6.7790 2.0464 6.9061 1.0993 3.9498 1.7565 4.7686 1.4045 2.0312 1.3856 2.4814 4.1353 1.6130 2.3282 2.2265 1.5058 1.4706 2.6202 2.4553 1.1313 2.1274 6.5449 1.3858 1.2457 1.2464 1.6351 3.1041 1.2137 1.0472 1.0407 1.0589 1.0690 6.1399 6.0557 10.7649 1.0356 1.0369 1.0580 1.1066 1.0953 1.0986 1.1026 1.1014 1.0894 1.0931 1.0974 0.0002 0.0084 0.0138 0.0261 0.0319 0.0177 0.0599 0.1447 0.0679 0.2488 0.4403 0.3066 0.5008 0.5721 0.3870 1.1757 1.7907 1.9518 0.6772 2.4121 0.4112 1.5326 0.7116 2.1121 0.7554 1.1106 0.8133 1.4992 2.6321 1.0365 1.5514 1.6209 1.1400 1.1187 2.2618 2.2091 1.0400 2.0040 6.5756 1.5029 1.4339 1.4353 1.9274 3.7447 1.5092 1.3063 1.3135 1.3544 1.3919 8.6096 8.9063 16.5672 5.4733 5.4961 5.6417 6.1301 6.1121 6.1889 6.2686 6.3402 6.2799 6.4317 6.5592 0.0191 0.6087 0.0934 0.9612 9.2383 0.3122 0.9070 2.3131 0.1428 4.6021 8.5168 6.5612 1.3387 4.8234 8.4825 0.3634 2.2333 5.3994 33.9439 1.1390 2.1638 3.6627 23.3975 2.3276 0.4440 14.1906 0.2254 31.0034 302.9497 7.9080 9.6616 3.4332 70.6412 5.6045 123.1622 121.4874 0.0154 46.2084 13.1678 2.0345 9.0384 41.1833 2.2089 51.3576 27.2871 14.7348 12.6148 5.7011 11.5217 46.1264 22.3271 213.4531 20.9645 5.3699 19.1970 7.8298 9.6572 30.1487 44.8318 17.0600 15.1290 17.9776 8.4927 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.25 0.00 0.00 0.17 -0.05 0.22 0.25 0.05 -0.22 0.25 0.07 -0.05 -0.13 0.00 0.00 -0.24 -0.07 0.05 -0.13 0.00 0.00 0.13 0.00 0.00 -0.21 0.05 -0.23 -0.40 -0.05 0.23 -0.40 0.00 0.00 -0.04 0.00 0.00 -0.24 0.00 0.00 0.34 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.10 0.08 -0.20 -0.36 -0.08 0.20 -0.36 0.14 -0.03 -0.05 0.00 0.00 -0.29 -0.14 0.03 -0.05 0.00 0.00 0.09 0.00 0.00 0.09 -0.06 0.21 0.25 0.06 -0.21 0.25 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 0.16 0.00 0.00 -0.10 0.00 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