Gaussian 09 GINC-KIMIK2035 CBGUSER 000025551 EM64L-G09RevD.01 29-Apr-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 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,9,10,7,11,5,8,6,3,4,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s5;s6;s3s8;s9;s10s12;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27701.inp" -scrdir="/scratch/" chk=000025551.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 000025551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 13 4 4 6 11 8 6 7 9 10 8 14 11 12 15 13 16 17 13 18 19 1.2563 1.2563 1.3465 1.3528 1.4169 1.4106 1.4013 1.4052 1.3921 1.3875 1.0884 1.3801 1.3919 1.0879 1.3971 1.0885 1.086 1.3893 1.0856 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 2 6 6 7 3 3 5 5 5 8 4 4 7 5 5 12 6 6 13 3 3 8 9 9 13 10 10 12 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 2 8 8 7 9 9 5 10 10 8 14 14 7 11 11 12 15 15 13 16 16 8 17 17 13 18 18 12 19 19 118.2127 121.7868 119.1084 119.1048 118.0882 120.3298 121.5821 121.8473 120.0875 118.0651 120.2006 118.8838 120.9156 121.2297 121.2379 117.5324 120.3997 120.6481 118.9522 121.6159 119.8004 118.5837 124.1188 113.4006 122.4805 119.5715 120.1911 120.2374 120.018 119.9127 120.0694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 1 1 2 2 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 14 14 4 4 7 7 5 5 15 15 6 6 16 16 9 9 18 18 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 11 11 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 10 8 17 7 11 7 11 3 10 3 10 8 14 8 14 12 15 12 15 13 16 13 16 4 11 4 11 3 17 3 17 13 18 13 18 12 19 12 19 10 19 10 19 0.0146 179.9948 -0.0095 179.9908 0.0014 -179.9791 179.9739 -0.0066 -0.0148 -179.9954 179.9897 0.0091 0.0094 -179.9907 -179.9951 0.0048 -0.0046 179.9967 180.0 0.0013 -179.995 0.0098 -0.014 179.9908 -179.9857 -0.0045 0.0144 179.9956 179.9857 -0.0146 0.0045 -179.9958 0.0047 179.9939 -179.9966 -0.0075 0.0144 -179.9998 -179.9903 -0.0046 -0.0094 -179.9952 -179.9986 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3813 LenP2D= 13746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.66D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01468 0.02035 0.02040 0.02047 0.02102 0.02122 0.02148 0.02156 0.02165 0.02182 0.02194 0.02213 0.02261 0.02338 0.02341 0.09639 0.12483 0.15689 0.16000 0.16000 0.16002 0.16037 0.21570 0.22254 0.22613 0.23046 0.24154 0.24811 0.24960 0.25038 0.29892 0.33658 0.34995 0.35047 0.35095 0.35287 0.35303 0.35557 0.39674 0.41930 0.43682 0.44758 0.45660 0.46369 0.46823 0.47617 0.47945 0.52492 0.55614 0.73299 0.81006 RFO step: Lambda=-7.26797094D-07. 1 2 0.00026907 0.00000011 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.44243 2.44069 2.63400 2.53657 2.79389 2.74571 2.69677 2.70850 2.69886 2.63603 2.06818 2.71046 2.63828 2.07147 2.64305 2.06719 2.06715 2.70675 2.06900 2.06975 2.06146 2.16810 2.06078 2.05430 2.05593 2.08492 2.14233 2.13905 2.06472 2.07941 2.06417 2.12396 2.09505 2.08565 2.08654 2.11099 2.09636 2.08053 2.10629 2.09737 2.05577 2.13005 2.13476 2.05990 2.08853 2.10078 2.09689 2.08552 2.10753 2.09225 2.08340 0.00001 -3.14158 -0.00001 3.14159 0.00057 -3.14100 3.14097 -0.00060 0.00000 3.14159 3.14159 0.00000 0.00001 3.14159 -3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 -0.00001 0.00002 -3.14159 -3.14159 -0.00001 0.00002 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00011 -0.00015 0.00036 -0.00004 0.00027 -0.00004 0.00016 0.00012 0.00011 -0.00001 0.00002 0.00020 0.00004 0.00003 0.00003 0.00002 0.00004 0.00019 0.00005 0.00003 -0.00006 0.00010 -0.00005 -0.00005 0.00003 0.00001 -0.00004 0.00001 -0.00007 0.00007 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00005 -0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00025 -0.00023 0.00030 -0.00027 0.00006 0.00001 0.00000 -0.00026 0.00000 0.00011 -0.00012 -0.00001 -0.00012 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00008 0.00027 -0.00022 -0.00006 0.00003 -0.00015 0.00012 0.00010 -0.00026 0.00015 -0.00020 0.00026 -0.00006 -0.00011 -0.00019 0.00031 0.00006 -0.00022 0.00015 -0.00002 -0.00036 0.00038 -0.00016 0.00050 -0.00034 0.00004 0.00015 -0.00019 -0.00009 0.00025 -0.00016 0.00000 0.00000 0.00000 -0.00002 -0.00053 -0.00053 0.00053 0.00053 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00026 0.00058 0.00000 0.00061 -0.00010 0.00034 0.00025 0.00020 0.00006 0.00005 0.00035 0.00011 0.00007 0.00010 0.00008 0.00010 0.00039 0.00015 0.00007 -0.00021 0.00008 0.00001 -0.00009 0.00014 0.00007 -0.00020 0.00002 -0.00024 0.00022 -0.00011 -0.00031 0.00042 0.00003 -0.00002 -0.00002 -0.00020 0.00029 -0.00009 -0.00022 0.00002 0.00020 0.00018 -0.00025 0.00008 0.00010 -0.00019 0.00008 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00005 -0.00007 0.00007 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00016 -0.00021 0.00083 -0.00023 0.00091 -0.00036 0.00040 0.00026 0.00021 -0.00020 0.00004 0.00046 -0.00001 0.00006 -0.00003 0.00005 0.00010 0.00038 0.00012 0.00005 -0.00028 0.00035 -0.00020 -0.00015 0.00017 -0.00008 -0.00008 0.00012 -0.00049 0.00037 -0.00031 -0.00005 0.00036 -0.00008 -0.00021 0.00029 -0.00013 0.00007 0.00006 -0.00024 -0.00034 0.00058 0.00001 0.00025 -0.00026 0.00014 -0.00004 -0.00011 -0.00006 0.00022 -0.00016 -0.00001 -0.00001 0.00001 0.00001 -0.00058 -0.00060 0.00060 0.00059 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 2.44227 2.44048 2.63483 2.53635 2.79480 2.74534 2.69717 2.70876 2.69907 2.63583 2.06822 2.71093 2.63828 2.07154 2.64302 2.06724 2.06724 2.70713 2.06912 2.06980 2.06118 2.16846 2.06057 2.05415 2.05610 2.08484 2.14225 2.13918 2.06423 2.07978 2.06386 2.12391 2.09542 2.08557 2.08633 2.11128 2.09623 2.08061 2.10635 2.09713 2.05542 2.13063 2.13478 2.06014 2.08827 2.10092 2.09685 2.08541 2.10747 2.09247 2.08325 0.00000 -3.14159 0.00000 -3.14159 -0.00001 3.14159 3.14158 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000068 0.001020 0.000269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.531337e-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 1 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 13 4 4 6 11 8 6 7 9 10 8 14 11 12 15 13 16 17 13 18 19 1.2925 1.2916 1.3939 1.3423 1.4785 1.453 1.4271 1.4333 1.4282 1.3949 1.0944 1.4343 1.3961 1.0962 1.3986 1.0939 1.0939 1.4323 1.0949 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 6 1 1 2 6 6 7 3 3 5 5 5 8 4 4 7 5 5 12 6 6 13 3 3 8 9 9 13 10 10 12 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 2 8 8 7 9 9 5 10 10 8 14 14 7 11 11 12 15 15 13 16 16 8 17 17 13 18 18 12 19 19 118.113 124.2231 118.0739 117.7029 117.7963 119.457 122.7467 122.5587 118.2998 119.1415 118.2683 121.6939 120.0378 119.4991 119.5501 120.9508 120.1126 119.2058 120.6816 120.1705 117.7868 122.0427 122.3128 118.0233 119.6639 120.3658 120.1427 119.4915 120.7526 119.8773 119.3701 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 6 6 1 1 2 2 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 14 14 4 4 7 7 5 5 15 15 6 6 16 16 9 9 18 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 11 11 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 10 8 17 7 11 7 11 3 10 3 10 8 14 8 14 12 15 12 15 13 16 13 16 4 11 4 11 3 17 3 17 13 18 13 18 12 19 12 19 10 19 10 0.0004 -179.9996 -0.0008 -180.0 0.0329 180.0337 179.9645 -0.0346 -0.0002 179.9998 -180.0003 -0.0003 0.0004 179.9996 -179.9996 -0.0004 0.0002 180.0002 -179.9998 0.0001 180.0 0.0 0.0 -180.0 180.0001 -0.0008 0.0009 -180.0 -179.9998 -0.0006 0.001 180.0002 0.0001 -180.0 -179.9999 0.0 0.0003 -180.0001 180.0003 0.0 -0.0003 180.0 179.9998 -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 = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:12,13,9,10,7,11,5,8,6,3,4,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s5;s6;s3s8;s9;s10s12;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.195267 0.000000 4.719040 4.097485 0.000000 1.256283 1.256280 3.700463 0.000000 4.148998 4.723583 2.409877 3.723109 0.000000 4.936419 4.893959 1.346549 4.180147 1.410603 0.000000 2.748829 3.572789 2.782450 2.443607 1.401342 2.411426 0.000000 2.306000 2.305955 2.414351 1.416887 2.417643 2.763813 1.387485 0.000000 5.061907 5.993146 3.683346 4.893163 1.405204 2.442603 2.449682 3.712202 0.000000 6.300733 6.258939 2.372888 5.572227 2.403219 1.392094 3.674539 4.155776 2.775186 0.000000 3.565913 2.744903 1.352768 2.437303 2.730386 2.316345 2.366459 1.380110 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0.25785 1.05470 0.00016 0.34615 0.19899 -0.00012 0.51050 -0.64515 -0.00037 0.72261 -0.00060 0.63097 -0.62018 2.70965 0.25876 -0.00104 -0.19278 -0.00050 -0.15200 -0.65041 -0.00018 0.68664 -0.44721 0.00041 -0.05212 -0.43165 0.00406 0.82997 0.81594 0.03014 2.88361 0.17696 -1.87164 -0.08920 0.00121 1.29429 0.00056 0.66801 0.60357 -0.13631 0.00045 -0.31309 0.55329 -0.88964 -0.23682 -0.11506 -1.19349 -0.30440 0.55110 -0.15227 -0.58861 -0.23593 0.25155 0.67616 -2.73010 -2.37790 0.96360 1.61963 0.66457 -0.13385 2.58930 0.88872 -0.18323 0.04221 -0.08571 0.05316 0.10320 -0.04331 0.06211 0.01227 0.01717 -0.07741 -0.01397 -0.00452 -0.05470 -0.00762 -0.01144 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13268 0.85888 0.98582 0.92342 1.34560 0.93031 1.04258 0.42757 0.19092 0.36188 1.13269 0.85887 0.98704 0.92496 1.15635 1.12266 1.03624 0.31991 0.29549 0.35859 1.15975 0.83024 0.89034 0.75670 0.94469 1.16460 0.82216 -0.10706 0.25635 0.27585 1.15952 0.83050 0.89711 0.58776 1.02185 0.96617 0.98486 0.16488 0.04453 0.30469 1.17426 0.81380 0.76191 0.35278 0.93606 0.93858 0.78583 -0.13798 -0.25446 0.20927 1.17427 0.81376 0.77218 0.32285 0.94052 0.91172 0.78534 -0.03334 0.12917 0.20637 1.17436 0.81387 0.75865 0.58116 0.93801 0.97313 0.71374 0.06179 0.21108 0.19477 1.17421 0.81395 0.76769 0.27480 0.82004 0.96852 0.86412 -0.09273 -0.20691 0.22304 1.17435 0.81400 0.75507 0.54690 0.93023 0.94610 0.75293 0.06743 0.16510 0.23302 1.17436 0.81399 0.75805 0.52445 0.92345 0.96064 0.74605 0.03205 0.14625 0.21658 1.17435 0.81401 0.76719 0.52792 0.91205 0.96016 0.74203 0.21355 0.19396 0.19288 1.17437 0.81409 0.75693 0.52671 0.94212 0.93984 0.74790 0.07767 0.03697 0.23181 1.17440 0.81409 0.76001 0.52712 0.95681 0.92692 0.73597 0.13025 -0.04552 0.23150 0.50996 0.18929 0.51766 0.23405 0.51402 0.21641 0.51236 0.18419 0.51876 0.23366 0.51836 0.23411 -5.7147 -1.5692 0.0009 5.9262 -80.1051 -73.6123 -74.9923 4.7965 0.0040 -0.0005 -3.8686 2.6242 1.2443 4.7965 0.0040 -0.0005 -125.3277 -13.9627 -0.0040 -14.4609 10.5747 0.0094 14.5426 1.2248 0.0004 -0.0005 -2618.5923 -620.0855 -75.7099 21.8723 0.0605 31.2108 -0.0015 -0.0069 0.0034 -515.6441 -443.9620 -125.2739 0.0005 0.0038 -6.2968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,9,10,7,11,5,8,6,3,4,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s5;s6;s3s8;s9;s10s12;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.283926 0.000000 4.807634 4.130467 0.000000 1.292479 1.291557 3.762883 0.000000 4.200552 4.794977 2.496747 3.782006 0.000000 5.010253 4.950094 1.393854 4.243466 1.452966 0.000000 2.774572 3.634247 2.869910 2.482483 1.427068 2.466067 0.000000 2.378007 2.372635 2.432550 1.478463 2.422377 2.765852 1.394929 0.000000 5.150749 6.106878 3.784963 4.992553 1.433275 2.492712 2.510697 3.757846 0.000000 6.414304 6.342601 2.422810 5.671476 2.484311 1.428176 3.770579 4.194023 2.853284 0.000000 3.675631 2.788224 1.342297 2.516901 2.808589 2.346877 2.461927 1.434315 4.239630 3.642672 0.000000 6.494672 7.245196 4.242129 6.218278 2.451787 2.848815 3.773736 4.872777 1.396120 2.461008 5.038997 0.000000 7.034899 7.344157 3.705525 6.501911 2.839276 2.450239 4.265402 5.045985 2.454094 1.398639 4.796502 1.432349 0.000000 2.440726 3.972959 3.963786 2.692252 2.208035 3.477553 1.094433 2.161483 2.790867 4.683324 3.453460 4.177290 4.952781 0.000000 5.019454 6.358855 4.677543 5.140348 2.188409 3.483368 2.750883 4.132950 1.096177 3.949453 4.906656 2.170846 3.453428 2.580343 0.000000 7.127667 6.735042 2.611865 6.245142 3.464537 2.166323 4.630198 4.800854 3.946978 1.093911 3.949481 3.465488 2.185476 5.615992 5.043102 0.000000 4.008315 2.459004 2.092384 2.725590 3.902410 3.336702 3.444082 2.192454 5.333471 4.513512 1.093887 6.102939 5.759104 4.344962 5.985954 4.621985 0.000000 7.299006 8.229446 5.336553 7.147505 3.447264 3.943511 4.669601 5.861153 2.164032 3.444018 6.115490 1.094866 2.189616 4.897040 2.505258 4.363505 7.186454 0.000000 8.129749 8.382846 4.584633 7.577736 3.934439 3.443527 5.360665 6.113481 3.437847 2.163790 5.764955 2.188621 1.095264 6.032451 4.348743 2.524714 6.672138 2.508518 0.000000 2.2017715 0.4880810 0.3995174 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= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3804 LenP2D= 13646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.34D-04 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -605.361851000545 -605.450646277202 -0.088795276657 -605.587784044850 -0.137137767648 -604.920169348466 0.667614696384 -605.576963889321 -0.656794540855 -605.643587001109 -0.066623111788 -605.645826450392 -0.002239449283 -605.646875166583 -0.001048716191 -605.647220330209 -0.000345163626 -605.647315965393 -0.000095635184 -605.647322790584 -0.000006825190 -605.647224748090 0.000098042493 -605.647224778731 -0.000000030641 -605.647224861684 -0.000000082953 -605.647224878996 -0.000000017311 -605.647224958202 -0.000000079207 -605.647224961327 -0.000000003125 -605.647224961703 -0.000000000376 -605.647224961710 -0.000000000007 -605.647224961723 -0.000000000014 -605.647224962 20 6.039265806922e+02 -2.853648783601e+03 9.239188048077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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. -2.24833642e+00 -6.17376116e-01 3.36666653e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.004711168 -0.050695873 0.000015743 0.026214284 0.042174325 0.000012101 0.029251396 0.024109224 -0.000015732 0.006116034 -0.002172719 -0.000042839 0.008232128 -0.016940399 -0.000014649 -0.008472296 -0.003173308 0.000039772 0.011355342 -0.020285584 0.000011914 -0.025658769 -0.019410328 -0.000004188 -0.015126625 -0.016044125 0.000002813 -0.033977500 0.015674427 -0.000021533 -0.016909800 0.052509701 0.000008256 0.006509580 -0.026969471 -0.000018121 -0.002745831 0.026582449 0.000020387 0.004455370 -0.003466658 0.000001992 0.003907104 -0.004961737 0.000001229 0.003093666 0.005016565 -0.000001199 0.008497743 0.000249939 0.000003245 -0.004041675 -0.004839724 0.000005708 -0.005411318 0.002643296 -0.000004899 0.052509701 0.016339393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -605.663924200595 -605.664593659162 -0.000669458568 -605.664516007255 0.000077651907 -605.664614941191 -0.000098933936 -605.664610117395 0.000004823796 -605.664616734984 -0.000006617590 -605.664530715376 0.000086019608 -605.664530825407 -0.000000110031 -605.664530764444 0.000000060963 -605.664530855656 -0.000000091212 -605.664530874362 -0.000000018706 -605.664530875960 -0.000000001598 -605.664530876162 -0.000000000203 -605.664530876171 -0.000000000008 -605.664530876163 0.000000000007 -605.664530876 15 6.029176079096e+02 -2.825954203019e+03 9.107898652177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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 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 -18.809841 -18.809105 -14.221128 -14.030358 -9.989623 -9.974636 -9.971301 -9.962610 -9.959175 -9.943389 -9.942417 -9.941427 -9.935009 -1.118576 -0.963327 -0.900131 -0.804983 -0.793466 -0.732466 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1.472075 1.537180 1.730976 22.232916 22.430692 22.515314 22.538443 22.579701 22.612085 22.652131 22.702754 22.740860 31.336789 31.522363 41.439783 41.541420 29.116812 29.116887 22.046777 22.045738 15.953727 15.953943 15.954024 15.952993 15.953383 15.954474 15.955887 15.955762 15.954198 2.494776 2.816895 1.808911 1.583947 1.840084 1.737199 1.697700 1.952654 1.658337 1.601724 1.759279 1.333377 2.312771 1.397545 1.692573 1.591203 2.275264 1.452981 1.522355 1.322612 1.077585 1.366414 1.505645 1.424447 1.123504 1.260717 2.435289 2.356850 1.289563 2.585783 1.306323 1.959892 2.341157 1.700239 1.733881 1.523238 1.834297 2.867628 1.255778 1.902333 1.684584 1.233823 1.408666 1.932731 1.741350 1.579887 2.379999 2.012559 1.630785 1.141508 1.500336 1.304197 1.467619 1.263645 1.840392 1.311315 1.507491 1.383599 2.050741 1.917905 2.224058 1.390740 2.387798 1.486032 1.429184 1.688516 1.909016 2.373169 1.447069 2.118833 1.555689 2.154727 2.474424 1.576599 1.903662 2.402891 1.555670 2.950711 2.690221 2.474470 2.001769 1.991357 2.254927 2.486235 2.863868 2.575516 2.034969 2.608335 2.620535 2.136538 2.399368 2.390741 2.293237 2.166042 2.331815 2.199916 2.673988 2.898095 2.889682 2.797536 2.867774 2.707757 2.750728 2.985351 2.980130 2.885634 2.713019 2.613136 2.650258 2.695427 2.946230 3.928020 3.052202 3.839619 4.868018 5.347395 57.411058 57.408625 57.414791 57.399954 57.398297 57.400770 57.398641 57.394538 57.379343 80.066641 80.067542 105.851660 105.838933 6.029176079096D+02 PT617.400S 2017-04-29T09:06:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.199656 -0.192800 0.006386 0.038144 0.419954 -0.022855 -0.420557 0.393263 -0.385136 -0.295848 -0.498101 -0.248399 -0.211549 0.300745 0.248282 0.269567 0.303447 0.247581 0.247533 0.00000 -9.97464 -9.97130 -9.96261 -9.95918 -9.94339 -9.94242 -9.94143 -9.93501 -1.11858 -0.96333 -0.90013 -0.80498 -0.79347 -0.73247 -0.70862 -0.66056 -0.61644 -0.57840 -0.57204 -0.50798 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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|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 -18.80984 -18.80910 -14.22113 -14.03036 -9.98962 -9.97464 -9.97130 -9.96261 -9.95918 -9.94339 -9.94242 -9.94143 -9.93501 -1.11858 -0.96333 -0.90013 -0.80498 -0.79347 -0.73247 -0.70862 -0.66056 -0.61644 -0.57840 -0.57204 -0.50798 -0.50277 -0.49478 -0.47877 -0.45812 -0.44679 -0.42684 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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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13277 0.85882 0.99163 0.93238 1.34292 0.90001 1.04124 0.43772 0.19782 0.37120 1.13277 0.85881 0.99253 0.93420 1.16840 1.07955 1.03405 0.33884 0.29302 0.36783 1.15981 0.83021 0.89222 0.77401 0.94442 1.14378 0.81815 -0.08918 0.25843 0.28171 1.15966 0.83046 0.89431 0.65021 1.00028 0.94559 0.96325 0.16974 0.04284 0.31197 1.17434 0.81388 0.75751 0.41531 0.92063 0.91691 0.77602 -0.13196 -0.28286 0.21642 1.17440 0.81384 0.76629 0.41307 0.91740 0.88509 0.77079 -0.02366 0.10527 0.21598 1.17439 0.81391 0.75845 0.58674 0.92756 0.96681 0.71383 0.05542 0.19127 0.20179 1.17437 0.81398 0.76627 0.36223 0.78755 0.94899 0.84686 -0.09533 -0.19791 0.23223 1.17439 0.81403 0.75488 0.55744 0.92089 0.93765 0.75143 0.06538 0.15997 0.23794 1.17441 0.81402 0.75835 0.54001 0.90887 0.95729 0.74162 0.03977 0.13214 0.22168 1.17441 0.81404 0.76919 0.53903 0.91295 0.93577 0.73828 0.18990 0.17992 0.19668 1.17442 0.81413 0.75662 0.54157 0.93602 0.92324 0.74308 0.07526 0.03741 0.23648 1.17444 0.81413 0.75909 0.54499 0.95073 0.91168 0.73286 0.12621 -0.04277 0.23662 0.50507 0.19498 0.51346 0.24066 0.51030 0.21953 0.50794 0.19822 0.51444 0.24531 0.51422 0.24489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.206511 -0.200013 -0.013559 0.031687 0.423809 -0.038464 -0.390169 0.360756 -0.373988 -0.288159 -0.450165 -0.238243 -0.207982 0.299952 0.245888 0.270176 0.293845 0.240248 0.240893 0.00000 -2.22536990e+00 -6.06386465e-01 4.63996790e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6563 -1.5413 0.0012 5.8626 -79.9744 -73.1201 -75.8412 4.7298 0.0051 -0.0008 -3.6625 3.1918 0.4708 4.7298 0.0051 -0.0008 -126.6417 -14.7091 -0.0047 -14.4258 10.6703 0.0115 14.7980 1.2395 0.0002 -0.0003 -2682.8750 -648.5817 -77.4377 21.7024 0.0742 28.9802 -0.0026 -0.0037 0.0013 -529.4617 -459.1516 -131.6033 -0.0054 0.0047 -7.0833 0 -605.6645309 3.473E-9 1.344E-4 -2.7229961,2.3730008,0.3499953,3.5164708,0.0038032,-0.0005587 C01 [X(C9H6N2O2)] -2.2253699 -0.6063865 0.000464 @ -0.000088112 0.000089340 0.000053124 -0.000141593 -0.000072383 0.000053442 0.000260688 0.000316573 -0.000003214 0.000497008 -0.000077799 -0.000151551 -0.000072057 0.000232792 -0.000004388 -0.000142346 -0.000439230 0.000000017 0.000232952 -0.000069971 0.000007531 -0.000276776 -0.000097806 0.000038091 -0.000021499 -0.000127382 -0.000000710 -0.000121171 0.000111153 0.000001071 -0.000115230 0.000144381 0.000007672 0.000052252 -0.000098929 0.000000391 -0.000016236 0.000134536 0.000000501 -0.000034929 -0.000034763 0.000000242 -0.000011187 -0.000029450 -0.000000390 0.000025852 0.000029828 -0.000000137 0.000026220 0.000028574 -0.000001458 -0.000027947 -0.000042705 0.000000038 -0.000025890 0.000003239 -0.000000273 168.10849999999994 AuxInfo=1/0/N:12,13,9,10,7,11,5,8,6,3,4,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s5;s6;s3s8;s9;s10s12;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000025551 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,9,10,7,11,5,8,6,3,4,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s5;s6;s3s8;s9;s10s12;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28122.inp" -scrdir="/scratch/" chk=000025551-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 000025551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000496 0.000134 0.001230 0.000395 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -9.018121e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.5822225345 142 336 142 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,9,10,7,11,5,8,6,3,4,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s5;s6;s3s8;s9;s10s12;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.283926 0.000000 4.807634 4.130467 0.000000 1.292479 1.291556 3.762883 0.000000 4.200553 4.794977 2.496747 3.782005 0.000000 5.010252 4.950094 1.393855 4.243465 1.452966 0.000000 2.774572 3.634247 2.869910 2.482483 1.427068 2.466067 0.000000 2.378007 2.372635 2.432549 1.478464 2.422376 2.765851 1.394929 0.000000 5.150749 6.106877 3.784963 4.992553 1.433275 2.492712 2.510696 3.757845 0.000000 6.414305 6.342601 2.422811 5.671476 2.484311 1.428176 3.770579 4.194023 2.853285 0.000000 3.675631 2.788223 1.342296 2.516901 2.808588 2.346877 2.461926 1.434314 4.239629 3.642672 0.000000 6.494672 7.245196 4.242129 6.218278 2.451787 2.848815 3.773736 4.872777 1.396121 2.461009 5.038997 0.000000 7.034899 7.344157 3.705525 6.501911 2.839277 2.450239 4.265401 5.045984 2.454094 1.398639 4.796502 1.432350 0.000000 2.440726 3.972958 3.963785 2.692252 2.208035 3.477552 1.094432 2.161482 2.790866 4.683324 3.453459 4.177290 4.952781 0.000000 5.019454 6.358855 4.677543 5.140348 2.188409 3.483368 2.750883 4.132950 1.096176 3.949453 4.906656 2.170846 3.453428 2.580343 0.000000 7.127667 6.735042 2.611866 6.245141 3.464536 2.166323 4.630198 4.800853 3.946978 1.093910 3.949480 3.465488 2.185476 5.615991 5.043101 0.000000 4.008315 2.459003 2.092384 2.725590 3.902410 3.336702 3.444082 2.192454 5.333470 4.513512 1.093887 6.102939 5.759104 4.344962 5.985953 4.621984 0.000000 7.299007 8.229446 5.336554 7.147506 3.447265 3.943511 4.669601 5.861153 2.164033 3.444019 6.115490 1.094866 2.189617 4.897041 2.505258 4.363505 7.186455 0.000000 8.129749 8.382846 4.584633 7.577736 3.934440 3.443528 5.360665 6.113481 3.437848 2.163790 5.764955 2.188621 1.095264 6.032451 4.348743 2.524713 6.672138 2.508518 0.000000 C9H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,9,10,7,11,5,8,6,3,4,1,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:19O1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;;s3s5;s5;s4s7;s5;s6;s3s8;s9;s10s12;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 2.2017716 0.4880810 0.3995174 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3804 LenP2D= 13646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.34D-04 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -605.370416306461 -605.457689199048 -0.087272892587 -605.605730890240 -0.148041691192 -605.040946577268 0.564784312972 -605.605430095061 -0.564483517792 -605.661516617454 -0.056086522393 -605.662187020222 -0.000670402768 -605.664316848918 -0.002129828696 -605.664573626636 -0.000256777718 -605.664612134967 -0.000038508331 -605.664617338609 -0.000005203642 -605.664530690105 0.000086648504 -605.664530535697 0.000000154408 -605.664530659940 -0.000000124243 -605.664530780533 -0.000000120593 -605.664530872496 -0.000000091963 -605.664530874590 -0.000000002094 -605.664530874841 -0.000000000252 -605.664530874865 -0.000000000024 -605.664530874869 -0.000000000004 -605.664530875 20 6.029176100378e+02 -2.825954250632e+03 9.107898871844e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.28D-15 1.67D-09 XBig12= 7.75D+02 1.71D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.28D-15 1.67D-09 XBig12= 4.80D+02 5.74D+00. 57 vectors produced by pass 2 Test12= 7.28D-15 1.67D-09 XBig12= 1.46D+00 1.22D-01. 57 vectors produced by pass 3 Test12= 7.28D-15 1.67D-09 XBig12= 1.72D-03 5.70D-03. 51 vectors produced by pass 4 Test12= 7.28D-15 1.67D-09 XBig12= 3.07D-07 9.60D-05. 15 vectors produced by pass 5 Test12= 7.28D-15 1.67D-09 XBig12= 5.55D-11 7.83D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.67D-09 XBig12= 6.77D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.051 7.848 124.019 -0.001 -0.001 44.150 464.990 36.398 342.414 -0.003 -0.006 65.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.900S 2017-04-29T09:09:57.000+02:00 -18.80984 -18.80910 -14.22113 -14.03036 -9.98962 -9.97464 -9.97130 -9.96261 -9.95918 -9.94339 -9.94242 -9.94143 -9.93501 -1.11858 -0.96333 -0.90013 -0.80498 -0.79347 -0.73247 -0.70862 -0.66056 -0.61644 -0.57840 -0.57204 -0.50798 -0.50277 -0.49478 -0.47877 -0.45812 -0.44679 -0.42684 -0.41699 -0.40572 -0.39819 -0.39366 -0.34887 -0.34071 -0.33566 -0.31007 -0.27699 -0.26847 -0.26418 -0.24774 -0.24206 -0.23099 -0.15056 -0.10992 -0.07019 -0.05071 0.01626 0.04812 0.07903 0.09538 0.09984 0.11043 0.11660 0.12765 0.13486 0.14088 0.16579 0.17312 0.18702 0.19427 0.20766 0.23090 0.23122 0.25261 0.26398 0.26615 0.27577 0.28694 0.29837 0.31110 0.31756 0.32640 0.33134 0.33634 0.33708 0.34661 0.36541 0.36933 0.37516 0.38633 0.38670 0.41081 0.42232 0.42347 0.43467 0.48143 0.48581 0.50940 0.52650 0.53044 0.53265 0.56397 0.57822 0.58557 0.60705 0.62287 0.63679 0.64473 0.66939 0.68654 0.69803 0.71344 0.72895 0.74237 0.79664 0.82801 0.85283 0.87337 0.91281 0.95002 0.95093 0.96035 0.97761 1.01530 1.06853 1.10710 1.11488 1.16739 1.21903 1.26081 1.33710 1.37545 1.42025 1.47208 1.53718 1.73098 22.23292 22.43069 22.51531 22.53844 22.57970 22.61209 22.65213 22.70275 22.74086 31.33679 31.52236 41.43978 41.54142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.206511 -0.200012 -0.013558 0.031686 0.423807 -0.038465 -0.390167 0.360756 -0.373987 -0.288159 -0.450167 -0.238243 -0.207981 0.299951 0.245888 0.270176 0.293845 0.240247 0.240893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.206511 -0.200012 -0.013558 0.031686 0.423807 -0.038465 -0.090216 0.360756 -0.128099 -0.017983 -0.156321 0.002004 0.032911 0.00000 -2.22632536e+00 -6.02887192e-01 4.63729048e-04 2.09051182e+02 7.84824763e+00 1.24018729e+02 -6.09095935e-04 -1.17016130e-03 4.41500176e+01 -2.4097 -0.0012 -0.0011 -0.0008 11.3187 13.3140 51.6809 88.2375 176.9354 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 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 51.6702 88.2152 176.9335 181.7583 249.5861 326.8912 364.2510 403.1733 470.5782 481.8230 513.6226 520.7871 587.7047 615.8487 620.7538 701.9428 740.3017 753.2597 771.9536 796.3973 872.8467 884.1978 944.6415 948.8119 954.6494 981.0513 1004.8668 1017.3305 1079.1669 1121.7530 1168.5564 1198.9293 1209.2083 1236.2890 1264.3579 1349.4314 1360.7691 1365.9046 1400.8479 1426.9743 1450.2819 1501.4203 1552.7341 1589.3333 1623.1304 3133.0554 3145.5162 3163.7323 3165.0240 3166.5484 3177.5337 11.7789 5.9361 7.9635 3.8032 6.0719 10.5691 5.9098 3.9562 3.0588 3.4069 7.3451 6.9138 7.6002 8.9566 4.0097 4.3552 9.6274 5.6858 1.4521 2.7951 5.7303 1.5159 1.4548 6.0924 1.4506 1.4229 1.3447 2.1871 2.1947 1.8051 1.1397 2.6358 3.8616 2.0251 1.6613 1.9055 4.4926 6.0692 3.5981 3.3309 3.0870 4.1107 7.0946 7.0533 6.5944 1.0874 1.0900 1.0956 1.0924 1.0930 1.0994 0.0185 0.0272 0.1469 0.0740 0.2229 0.6654 0.4620 0.3789 0.3991 0.4660 1.1417 1.1048 1.5467 2.0014 0.9103 1.2643 3.1087 1.9008 0.5098 1.0445 2.5722 0.6983 0.7649 3.2315 0.7789 0.8069 0.8000 1.3337 1.5060 1.3383 0.9169 2.2323 3.3267 1.8237 1.5647 2.0443 4.9014 6.6715 4.1601 3.9962 3.8255 5.4598 10.0779 10.4971 10.2360 6.2890 6.3541 6.4608 6.4473 6.4574 6.5400 0.1266 0.5375 1.3895 0.1017 8.8096 0.5397 3.2087 3.1263 7.2605 5.1795 3.7680 1.9890 7.8380 0.8182 0.0001 0.8335 16.9195 13.4713 67.8877 21.2835 3.0860 3.6194 21.7195 3.2241 6.1114 16.4529 0.1464 2.6515 22.8228 9.4530 2.3483 148.1398 204.6398 34.0996 16.7074 3.8168 7.4459 107.8496 13.8512 15.8899 0.9841 32.5082 23.2207 30.6643 33.7498 0.8360 8.0888 16.2628 0.6866 0.6671 16.1402 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.50 0.00 0.00 -0.60 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.27 0.00 0.00 0.20 0.00 0.00 0.21 0.00 0.00 -0.28 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 -0.21 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