Gaussian 09 GINC-KIMIK2122 CBGUSER 000005665 EM64L-G09RevD.01 14-Apr-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 118.0697 0 1 AuxInfo=1/0/N:9,7,4,6,5,8,3,1,2/CRV:1.3,2.3,6.3,9.1/rA:20OO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s6;s7;s4;s4;s5;s6;s6;s7;s3;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18212.inp" -scrdir="/scratch/" chk=000005665.chk nprocshared=8 mem=21GB #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 000005665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 8 20 8 5 16 17 5 6 10 11 7 12 8 13 14 9 15 18 19 1.3562 0.981 1.2241 1.4658 1.0198 1.0199 1.5423 1.5296 1.0985 1.0989 1.5064 1.0967 1.5081 1.0952 1.0947 1.3384 1.0876 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 16 5 5 5 6 6 10 3 3 3 4 4 7 4 4 4 8 8 13 5 5 9 1 1 2 7 7 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 20 16 17 17 6 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 9 15 15 2 6 6 18 19 19 111.906 109.3044 109.6466 105.4964 115.2726 109.0277 109.3387 109.1172 107.7055 105.9738 110.5749 110.5385 106.1357 111.9921 108.4884 108.9031 110.5344 110.2008 110.7046 107.7603 109.7555 107.7994 123.8105 117.7255 118.4639 123.4336 112.5891 123.9723 120.3947 121.6078 117.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 17 17 17 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 3 3 4 4 12 12 4 4 13 13 14 14 5 5 15 15 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 2 6 4 7 12 4 7 12 3 7 12 3 7 12 3 7 12 8 13 14 8 13 14 8 13 14 9 15 9 15 9 15 1 2 1 2 1 2 18 19 18 19 -0.3672 -179.58 60.845 -174.5594 -56.6201 -54.3465 70.249 -171.8116 -179.0577 57.1799 -63.0485 -55.9705 -179.7329 60.0387 59.4681 -64.2943 175.4774 62.895 -178.099 -58.9371 -60.1447 58.8613 178.0232 -174.7522 -55.7462 63.4157 117.7491 -62.182 -118.4681 61.6008 1.5182 -178.4129 -147.1331 33.6591 92.3916 -86.8162 -24.7436 156.0486 -179.9943 0.1288 -0.0637 -179.9405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2838 LenP2D= 10287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.66D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00185 0.00292 0.00407 0.00571 0.01685 0.02246 0.02461 0.02919 0.03125 0.03487 0.03757 0.04527 0.04600 0.04804 0.05279 0.05373 0.06625 0.08687 0.09609 0.12369 0.13388 0.14612 0.15727 0.16001 0.16011 0.16069 0.16306 0.17649 0.18944 0.21474 0.22241 0.23284 0.24217 0.25451 0.28483 0.30692 0.31521 0.31750 0.33847 0.33904 0.34093 0.34295 0.34599 0.35206 0.35459 0.35803 0.37003 0.43323 0.44386 0.48416 0.51591 0.58976 0.94170 RFO step: Lambda=-4.19348120D-08. 1 2 3 0.00167720 0.00000243 0.00000000 0.00000276 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.65437 1.88217 2.36499 2.80269 1.93856 1.94026 2.96216 2.91301 2.09201 2.09563 2.87036 2.08795 2.86642 2.09324 2.09107 2.56091 2.08514 2.07125 2.07360 1.90397 1.98271 1.98442 1.95051 2.00016 1.88120 1.89508 1.91050 1.89975 1.87310 1.96649 1.89847 1.87108 1.93495 1.88550 1.90553 1.97403 1.94007 1.93929 1.86937 1.88675 1.84838 2.19340 2.00939 2.08023 2.12150 1.93685 2.22478 2.12457 2.12174 2.03669 0.00349 -3.12817 1.15652 -2.97389 -0.91551 -1.10037 1.05240 3.11078 -3.02186 1.12899 -0.95827 -0.89042 -3.02276 1.17318 1.13340 -0.99894 -3.08619 1.23136 -2.94812 -0.89433 -0.88407 1.21964 -3.00977 -2.92644 -0.82274 1.23104 2.22354 -0.93819 -1.88812 1.23334 0.18709 -2.97464 -3.05096 0.10130 1.08876 -2.04217 -0.89603 2.25623 3.12948 -0.03378 0.00877 3.12869 -0.00006 0.00000 0.00005 -0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00022 0.00001 -0.00011 -0.00022 -0.00008 -0.00007 -0.00001 0.00012 0.00000 0.00004 0.00013 0.00004 0.00007 0.00004 -0.00006 0.00007 -0.00003 0.00002 0.00001 0.00004 0.00037 0.00028 0.00022 0.00001 0.00001 0.00010 -0.00006 -0.00003 -0.00002 0.00008 0.00006 -0.00006 0.00009 -0.00006 -0.00013 -0.00004 -0.00009 -0.00007 0.00004 0.00004 0.00015 -0.00005 0.00008 -0.00003 0.00003 -0.00009 0.00006 -0.00003 0.00002 0.00000 0.00006 -0.00012 0.00299 0.00320 0.00305 0.00210 0.00232 0.00216 -0.00007 -0.00028 -0.00014 -0.00014 -0.00034 -0.00021 -0.00011 -0.00031 -0.00017 -0.00058 -0.00063 -0.00055 -0.00055 -0.00060 -0.00052 -0.00048 -0.00053 -0.00044 0.00047 0.00060 0.00068 0.00081 0.00058 0.00071 0.00247 0.00228 0.00259 0.00240 0.00237 0.00218 0.00018 0.00013 0.00004 0.00000 -0.00017 -0.00002 0.00003 -0.00004 -0.00005 -0.00001 0.00004 -0.00011 0.00001 -0.00002 -0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00004 0.00009 0.00005 0.00018 -0.00010 -0.00018 0.00018 -0.00007 -0.00002 -0.00010 0.00005 0.00003 0.00000 0.00001 0.00002 0.00004 -0.00005 0.00023 -0.00016 0.00000 -0.00009 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00015 0.00043 0.00177 0.00174 0.00180 0.00159 0.00156 0.00161 -0.00059 -0.00058 -0.00060 -0.00032 -0.00031 -0.00033 -0.00049 -0.00048 -0.00050 -0.00011 -0.00032 -0.00031 -0.00023 -0.00044 -0.00043 -0.00027 -0.00048 -0.00047 0.00041 0.00044 0.00032 0.00035 0.00034 0.00037 -0.00042 -0.00011 -0.00027 0.00003 -0.00010 0.00021 -0.00006 -0.00025 -0.00010 -0.00028 0.00005 -0.00002 -0.00009 -0.00026 -0.00012 -0.00007 0.00003 0.00001 0.00001 0.00002 0.00009 0.00000 0.00009 0.00000 -0.00004 0.00005 -0.00005 0.00000 0.00001 0.00007 0.00040 0.00036 0.00026 0.00018 -0.00010 -0.00009 0.00012 -0.00010 -0.00004 -0.00001 0.00011 -0.00003 0.00009 -0.00005 -0.00011 0.00000 -0.00015 0.00016 -0.00012 0.00003 0.00007 -0.00006 0.00010 -0.00003 0.00006 -0.00014 0.00008 -0.00003 0.00003 -0.00001 0.00020 0.00031 0.00476 0.00495 0.00485 0.00369 0.00387 0.00378 -0.00066 -0.00086 -0.00074 -0.00046 -0.00065 -0.00054 -0.00059 -0.00079 -0.00067 -0.00069 -0.00095 -0.00086 -0.00078 -0.00104 -0.00095 -0.00075 -0.00101 -0.00092 0.00088 0.00104 0.00100 0.00116 0.00092 0.00108 0.00204 0.00216 0.00232 0.00243 0.00228 0.00239 0.00011 -0.00012 -0.00006 -0.00029 2.65442 1.88215 2.36490 2.80243 1.93844 1.94018 2.96219 2.91301 2.09201 2.09565 2.87045 2.08795 2.86651 2.09324 2.09103 2.56096 2.08509 2.07125 2.07361 1.90404 1.98312 1.98478 1.95077 2.00035 1.88111 1.89500 1.91062 1.89965 1.87307 1.96648 1.89858 1.87105 1.93504 1.88545 1.90542 1.97403 1.93992 1.93945 1.86926 1.88679 1.84845 2.19334 2.00948 2.08019 2.12156 1.93671 2.22486 2.12454 2.12177 2.03669 0.00370 -3.12785 1.16129 -2.96894 -0.91066 -1.09669 1.05627 3.11456 -3.02252 1.12813 -0.95901 -0.89087 -3.02341 1.17264 1.13281 -0.99973 -3.08686 1.23067 -2.94907 -0.89519 -0.88485 1.21859 -3.01071 -2.92719 -0.82375 1.23013 2.22442 -0.93715 -1.88712 1.23450 0.18801 -2.97356 -3.04892 0.10346 1.09107 -2.03974 -0.89375 2.25862 3.12959 -0.03390 0.00871 3.12841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.005211 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.551473e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 8 20 8 5 16 17 5 6 10 11 7 12 8 13 14 9 15 18 19 1.4046 0.996 1.2515 1.4831 1.0258 1.0267 1.5675 1.5415 1.107 1.109 1.5189 1.1049 1.5168 1.1077 1.1065 1.3552 1.1034 1.0961 1.0973 -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 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 8 5 5 16 5 5 5 6 6 10 3 3 3 4 4 7 4 4 4 8 8 13 5 5 9 1 1 2 7 7 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 20 16 17 17 6 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 9 15 15 2 6 6 18 19 19 109.0897 113.6011 113.6989 111.7561 114.6008 107.7849 108.5802 109.4636 108.8476 107.3209 112.6716 108.7746 107.2049 110.8646 108.0309 109.1788 113.1038 111.1578 111.1133 107.1072 108.1029 105.9043 125.6727 115.1293 119.1882 121.5532 110.9733 127.4706 121.7287 121.5665 116.6939 -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 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 20 20 16 16 16 17 17 17 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 3 3 4 4 12 12 4 4 13 13 14 14 5 5 15 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 2 6 4 7 12 4 7 12 3 7 12 3 7 12 3 7 12 8 13 14 8 13 14 8 13 14 9 15 9 15 9 15 1 2 1 2 1 2 18 19 18 0.2002 -179.2307 66.2638 -170.3913 -52.4549 -63.0467 60.2982 178.2346 -173.1398 64.6861 -54.9046 -51.0171 -173.1912 67.218 64.9393 -57.2348 -176.8256 70.552 -168.9147 -51.2416 -50.6533 69.88 -172.4469 -167.6729 -47.1396 70.5336 127.3994 -53.7545 -108.1812 70.6649 10.7195 -170.4344 -174.8071 5.8039 62.3813 -117.0077 -51.3385 129.2726 179.3059 -1.9357 0.5025 -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 0 118.0697 AuxInfo=1/0/N:9,7,4,6,5,8,3,1,2/CRV:1.3,2.3,6.3,9.1/rA:20OO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s6;s7;s4;s4;s5;s6;s6;s7;s3;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.273174 0.000000 5.443916 4.365005 0.000000 3.635215 2.847287 2.473089 0.000000 4.026010 3.298794 1.465783 1.542304 0.000000 2.384318 2.415767 3.865026 1.529560 2.594712 0.000000 4.202010 4.256298 2.442797 2.527486 1.506440 3.063404 0.000000 1.356239 1.224127 4.401791 2.496414 3.086559 1.508077 3.686222 0.000000 4.070705 4.547939 3.491382 3.577666 2.510873 3.713720 1.338393 3.938958 0.000000 4.047720 2.637724 2.683578 1.098521 2.165684 2.155660 3.464812 2.731411 4.472103 0.000000 4.461070 3.887420 2.715762 1.098875 2.169954 2.137620 2.805767 3.429270 4.028469 1.754616 0.000000 3.659902 2.716572 2.060250 2.157327 1.096652 2.856232 2.131296 2.768353 2.607687 2.477059 3.063861 0.000000 2.889500 2.895257 4.638784 2.167027 3.528812 1.095224 4.049803 2.116944 4.765128 2.484369 2.442826 3.845873 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13230 0.85941 0.95400 0.86557 1.16078 1.13802 1.17634 0.38078 0.34236 0.38097 1.13247 0.85921 0.97370 0.83754 1.13870 1.14853 1.11485 0.40105 0.34612 0.27843 1.15944 0.83091 0.84918 0.79550 1.03711 0.97846 1.03876 0.31944 0.23209 0.26598 1.17431 0.81418 0.72839 0.61583 0.86658 0.89581 0.90494 0.11846 0.18558 0.12383 1.17432 0.81410 0.73356 0.58653 0.83661 0.85637 0.92232 0.07459 0.05146 0.20174 1.17420 0.81418 0.72848 0.63126 0.88248 0.94623 0.88146 0.10712 0.18492 0.14267 1.17446 0.81406 0.76503 0.40886 0.78857 0.91969 0.88047 0.20734 -0.04089 0.10625 1.17461 0.81398 0.81270 0.20430 0.78454 0.78283 0.88939 0.13907 0.08237 0.13136 1.17443 0.81425 0.75797 0.57888 0.79975 0.94039 0.88647 0.27080 0.15228 0.21967 0.51416 0.25520 0.51744 0.28297 0.52125 0.22696 0.51109 0.24606 0.51063 0.23020 0.52145 0.24855 0.51007 0.22643 0.51139 0.25033 0.51838 0.26129 0.51807 0.25853 0.47886 0.14630 1.0061 -0.0647 2.0118 2.2503 -57.4537 -51.3599 -54.0496 -5.0697 -5.8056 5.1491 -3.1659 2.9278 0.2381 -5.0697 -5.8056 5.1491 52.1727 3.4582 -0.1742 -8.5514 -8.3919 10.9350 5.7341 -3.8494 -4.3980 12.1535 -1045.9356 -463.8350 -221.0752 -39.1486 -89.1522 -7.0083 -9.8462 -1.2400 0.3195 -233.1483 -213.4284 -115.5198 34.7621 -7.8387 -6.4253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,7,4,6,5,8,3,1,2/CRV:1.3,2.3,6.3,9.1/rA:20OO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s6;s7;s4;s4;s5;s6;s6;s7;s3;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.319272 0.000000 5.818704 4.318590 0.000000 3.784505 2.916652 2.539470 0.000000 4.449489 3.296882 1.483120 1.567508 0.000000 2.408119 2.485313 3.921645 1.541497 2.616310 0.000000 4.879716 4.345094 2.440669 2.541696 1.518929 3.137099 0.000000 1.404632 1.251499 4.509347 2.551870 3.230107 1.516844 3.965517 0.000000 4.799127 4.625786 3.581398 3.547695 2.558202 3.653995 1.355176 4.187832 0.000000 4.070338 2.722095 2.702976 1.107043 2.177774 2.176924 3.476049 2.732648 4.490820 0.000000 4.571305 3.984664 2.823436 1.108960 2.189665 2.170366 2.750494 3.483355 3.907035 1.785033 0.000000 4.058553 2.648315 2.095198 2.179460 1.104896 2.807798 2.151886 2.864191 2.680289 2.531648 3.087825 0.000000 2.656078 3.137432 4.732910 2.199047 3.565966 1.107696 4.055998 2.125160 4.622812 2.598412 2.445737 3.861505 0.000000 2.586258 3.207876 4.243549 2.197616 2.824272 1.106547 2.772119 2.137368 2.997250 3.102028 2.593707 3.057423 1.767259 0.000000 5.674098 5.240663 2.717798 2.942021 2.224439 3.684673 1.103411 4.774446 2.124262 3.887110 2.713190 3.109305 4.409715 3.295229 0.000000 5.982683 4.170633 1.025843 2.849779 2.114302 4.240190 3.360785 4.604603 4.427977 2.596736 3.268131 2.391592 4.990026 4.772122 3.717063 0.000000 6.423156 5.101214 1.026739 2.827216 2.116114 4.291915 2.701630 5.139765 3.979018 3.056548 2.696156 2.986893 4.955039 4.563061 2.546564 1.699220 0.000000 5.538078 5.645488 4.455577 4.448814 3.553821 4.466487 2.144792 5.097806 1.096058 5.455489 4.628894 3.771188 5.329898 3.639756 2.469910 5.371692 4.694204 0.000000 4.338584 4.132543 3.943237 3.820696 2.831433 3.714313 2.144169 3.831437 1.097301 4.630958 4.435140 2.502407 4.755173 3.144545 3.113320 4.617552 4.560453 1.867079 0.000000 0.996001 2.388558 6.351169 4.512684 5.047076 3.275031 5.574108 1.969797 5.408469 4.650069 5.393845 4.473078 3.555082 3.516213 6.452602 6.409412 7.051283 6.177334 4.783820 0.000000 2.3296377 0.9500981 0.8101893 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2825 LenP2D= 10171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.80D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.588022773244 -439.584296993872 0.003725779372 -439.759972270717 -0.175675276845 -439.645395100862 0.114577169854 -439.825739307615 -0.180344206753 -439.847044141332 -0.021304833717 -439.847397224030 -0.000353082698 -439.847470752051 -0.000073528021 -439.847485773213 -0.000015021163 -439.847487533652 -0.000001760439 -439.847516920896 -0.000029387244 -439.847517029493 -0.000000108597 -439.847517029824 -0.000000000331 -439.847517041118 -0.000000011295 -439.847517042256 -0.000000001138 -439.847517042315 -0.000000000059 -439.847517042322 -0.000000000007 -439.847517042326 -0.000000000004 -439.847517042 18 4.383008055955e+02 -1.946048088230e+03 6.089431159108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21051144. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95837968e-01 -2.54566489e-02 7.91506456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008348495 -0.026843991 0.011705146 0.006978743 0.026318814 -0.037670953 -0.009770643 0.006069620 -0.001786538 0.004409896 0.003390803 0.007349554 0.006421895 -0.003085380 0.001040133 -0.002935920 -0.005803791 -0.001723353 0.000473661 0.009319921 -0.001499670 -0.014244987 0.001173042 0.028616157 0.001023656 -0.010058747 -0.000941779 0.001427936 0.004129749 -0.004342308 -0.005510072 0.000386448 0.005582481 0.003558593 -0.003190504 -0.004388278 0.004422650 0.003573787 0.005327630 0.000701512 -0.004986674 0.002505981 -0.005164829 0.003269353 0.008389431 0.001633755 0.007937543 -0.010646021 -0.010688713 -0.000885254 0.009381371 -0.001677307 -0.008431862 0.000796526 0.003523438 -0.001738309 -0.007282898 0.007068239 -0.000544567 -0.010412611 0.037670953 0.009701006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.856027570159 -439.856037850552 -0.000010280393 -439.856036591274 0.000001259278 -439.856038046579 -0.000001455305 -439.856038070537 -0.000000023958 -439.856038076006 -0.000000005469 -439.856038076198 -0.000000000192 -439.856038076245 -0.000000000047 -439.856038076246 -0.000000000002 -439.856038076 9 4.377274035030e+02 -1.924988817576e+03 5.988387683243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21048585. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.812645 -18.770946 -13.970289 -10.041193 -9.930244 -9.918471 -9.904703 -9.900934 -9.892615 -1.019048 -0.938847 -0.804725 -0.725080 -0.692189 -0.631207 -0.572187 -0.528076 -0.504266 -0.450976 -0.436038 -0.434012 -0.415686 -0.410058 -0.380252 -0.369720 -0.354190 -0.344401 -0.336650 -0.323265 -0.305436 -0.291047 -0.278056 -0.237706 -0.227867 -0.173707 -0.054625 -0.024673 0.035376 0.066967 0.097415 0.107527 0.116937 0.131843 0.141658 0.142907 0.146320 0.152998 0.156647 0.178651 0.186699 0.203425 0.207951 0.215788 0.239066 0.246456 0.283209 0.292529 0.314295 0.318592 0.325911 0.340335 0.355762 0.377614 0.378120 0.405419 0.421235 0.434934 0.448695 0.470597 0.483458 0.496988 0.506516 0.520884 0.575045 0.594356 0.607989 0.640740 0.650676 0.658633 0.698540 0.744132 0.780415 0.807114 0.839732 0.846476 0.876856 0.913126 0.965691 0.976933 0.981985 1.007036 1.050324 1.069652 1.123199 1.150698 1.187697 1.195226 1.266628 1.347536 1.363402 1.461229 1.582344 1.695565 22.364898 22.414371 22.552365 22.634790 22.662233 22.695503 31.483812 41.453156 41.527577 29.116077 29.117164 22.049440 15.958379 15.959954 15.955848 15.956316 15.957630 15.956840 2.510023 2.857073 1.706891 1.516629 1.589075 1.616127 1.653086 1.649612 1.192114 1.457454 1.348696 1.171183 1.841953 1.556652 1.462399 1.364353 1.347700 1.790401 1.551941 1.454825 1.324018 1.312670 2.299527 2.309721 1.248211 1.703722 2.244304 1.363660 1.552893 1.160530 1.302370 1.192199 1.168694 1.223932 1.409643 1.540103 1.470479 1.535230 1.418497 1.400938 1.357369 1.458783 1.461450 1.542082 1.479471 1.342140 1.273488 1.450362 1.265078 1.505418 1.483337 1.564131 1.489514 1.499602 2.379163 2.112292 1.859988 2.221384 2.029639 2.572349 2.134952 2.265027 2.139325 1.907167 2.410829 2.703474 2.569635 2.235922 2.172042 2.168536 2.365535 2.734652 2.485919 2.710029 2.904678 2.687517 2.994295 2.984673 3.246790 2.887984 2.695445 2.859481 2.798117 2.739329 2.621772 2.741455 2.726424 2.730580 2.903744 2.828804 3.018472 3.280825 4.726874 5.186968 57.405312 57.397569 57.408866 57.397477 57.373320 57.398239 80.073058 105.854465 105.842231 4.377274035030D+02 PT709.600S 2017-04-14T01:36:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.390534 -0.230607 -0.506857 -0.427912 -0.251605 -0.493012 -0.023846 0.184864 -0.594883 0.230635 0.199596 0.251789 0.242848 0.259173 0.230003 0.263497 0.238286 0.220329 0.223400 0.374834 0.00000 -9.91847 -9.90470 -9.90093 -9.89262 -1.01905 -0.93885 -0.80473 -0.72508 -0.69219 -0.63121 -0.57219 -0.52808 -0.50427 -0.45098 -0.43604 -0.43401 -0.41569 -0.41006 -0.38025 -0.36972 -0.35419 -0.34440 -0.33665 -0.32327 -0.30544 -0.29105 -0.27806 -0.23771 -0.22787 -0.17371 -0.05462 -0.02467 0.03538 0.06697 0.09742 0.10753 0.11694 0.13184 0.14166 0.14291 0.14632 0.15300 0.15665 0.17865 0.18670 0.20343 0.20795 0.21579 0.23907 0.24646 0.28321 0.29253 0.31429 0.31859 0.32591 0.34033 0.35576 0.37761 0.37812 0.40542 0.42124 0.43493 0.44870 0.47060 0.48346 0.49699 0.50652 0.52088 0.57504 0.59436 0.60799 0.64074 0.65068 0.65863 0.69854 0.74413 0.78042 0.80711 0.83973 0.84648 0.87686 0.91313 0.96569 0.97693 0.98198 1.00704 1.05032 1.06965 1.12320 1.15070 1.18770 1.19523 1.26663 1.34754 1.36340 1.46123 1.58234 1.69556 22.36490 22.41437 22.55236 22.63479 22.66223 22.69550 31.48381 41.45316 41.52758 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 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 -18.81265 -18.77095 -13.97029 -10.04119 -9.93024 -9.91847 -9.90470 -9.90093 -9.89262 -1.01905 -0.93885 -0.80473 -0.72508 -0.69219 -0.63121 -0.57219 -0.52808 -0.50427 -0.45098 -0.43604 -0.43401 -0.41569 -0.41006 -0.38025 -0.36972 -0.35419 -0.34440 -0.33665 -0.32327 -0.30544 -0.29105 -0.27806 -0.23771 -0.22787 -0.17371 -0.05462 -0.02467 0.03538 0.06697 0.09742 0.10753 0.11694 0.13184 0.14166 0.14291 0.14632 0.15300 0.15665 0.17865 0.18670 0.20343 0.20795 0.21579 0.23907 0.24646 0.28321 0.29253 0.31429 0.31859 0.32591 0.34033 0.35576 0.37761 0.37812 0.40542 0.42124 0.43493 0.44870 0.47060 0.48346 0.49699 0.50652 0.52088 0.57504 0.59436 0.60799 0.64074 0.65068 0.65863 0.69854 0.74413 0.78042 0.80711 0.83973 0.84648 0.87686 0.91313 0.96569 0.97693 0.98198 1.00704 1.05032 1.06965 1.12320 1.15070 1.18770 1.19523 1.26663 1.34754 1.36340 1.46123 1.58234 1.69556 22.36490 22.41437 22.55236 22.63479 22.66223 22.69550 31.48381 41.45316 41.52758 0.58054 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09514 0.08877 0.00072 0.01118 -0.00648 -0.01405 0.00954 -0.00548 0.00197 -0.00223 0.00412 -0.00171 -0.02931 -0.02344 -0.00080 -0.01397 -0.00902 -0.03536 -0.00882 0.01966 -0.00892 0.00138 -0.00056 0.00524 0.00188 -0.00179 0.00023 -0.00059 0.05292 -0.00293 -0.00359 -0.00277 0.00180 -0.00115 0.01654 0.01754 0.00554 -0.01437 0.01726 -0.01005 -0.00226 -0.01151 -0.01444 0.00002 0.02049 0.01049 0.00989 -0.00245 0.00278 0.00437 0.00025 0.00856 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13238 0.85935 0.95502 0.89135 1.07354 1.19450 1.17341 0.30255 0.43834 0.39479 1.13254 0.85916 0.97689 0.85316 1.21854 1.07830 1.07862 0.43504 0.35327 0.25554 1.15933 0.83114 0.83357 0.78005 1.02828 0.98807 1.05434 0.31947 0.26461 0.30458 1.17435 0.81420 0.72707 0.62888 0.85786 0.88801 0.90092 0.09331 0.18019 0.12485 1.17438 0.81413 0.73271 0.59610 0.83392 0.83622 0.91640 0.06355 0.05456 0.19074 1.17423 0.81419 0.72615 0.64692 0.87999 0.93745 0.87487 0.10410 0.18939 0.14595 1.17451 0.81409 0.76554 0.42037 0.80385 0.91760 0.84246 0.18240 -0.03361 0.12679 1.17474 0.81399 0.81391 0.23781 0.79199 0.73680 0.87787 0.11225 0.12668 0.12078 1.17445 0.81429 0.75448 0.59527 0.82186 0.93134 0.85725 0.27317 0.14257 0.23774 0.51023 0.27134 0.51290 0.29322 0.51603 0.23202 0.50522 0.24200 0.50296 0.22591 0.51525 0.27012 0.50166 0.22527 0.50285 0.24564 0.51303 0.27109 0.51229 0.26696 0.47338 0.15211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.415226 -0.241061 -0.563437 -0.389628 -0.212702 -0.493236 -0.014001 0.193185 -0.602411 0.218428 0.193878 0.251956 0.252784 0.271124 0.214628 0.273074 0.251509 0.215877 0.220753 0.374505 0.00000 3.15064769e-01 1.06528554e-01 8.16054146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8008 0.2708 2.0742 2.2399 -54.4328 -51.4812 -55.8888 -3.6551 -6.4094 3.9257 -0.4985 2.4531 -1.9545 -3.6551 -6.4094 3.9257 50.0709 2.5925 3.6817 -11.1615 -1.4557 5.3810 3.5381 -3.1822 -3.7907 10.2828 -1119.8357 -434.1459 -230.3653 -36.1932 -115.3373 -7.6378 0.0821 13.5516 16.6568 -258.6192 -242.1827 -115.0618 34.2815 0.3333 -8.8190 0 -439.8560381 6.911E-9 2.928E-5 -0.370658,1.823788,-1.4531301,-2.717508,-4.7652223,2.9186871 C01 [X(C6H11N1O2)] 0.3150648 0.1065286 0.8160541 @ -0.000055000 0.000041306 0.000005647 -0.000001164 0.000025330 -0.000036730 0.000047632 0.000020596 0.000042310 0.000085419 -0.000028869 0.000020877 -0.000068514 0.000014264 -0.000053766 -0.000069391 0.000024864 0.000031057 -0.000005426 0.000018108 0.000002211 0.000072113 -0.000063039 0.000024250 0.000016837 -0.000021001 0.000016221 -0.000015360 0.000008715 -0.000017637 -0.000021238 0.000000919 -0.000001813 0.000003959 0.000001768 0.000002461 0.000001516 0.000019147 0.000003342 0.000014101 -0.000000041 0.000007540 -0.000011687 -0.000002841 -0.000013136 -0.000020270 -0.000041389 -0.000030146 0.000004675 -0.000004701 -0.000024338 0.000006397 -0.000005388 0.000010024 0.000005678 -0.000007138 -0.000003949 0.000009721 -0.000000611 0.000015574 118.0697 AuxInfo=1/0/N:9,7,4,6,5,8,3,1,2/CRV:1.3,2.3,6.3,9.1/rA:20OO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s6;s7;s4;s4;s5;s6;s6;s7;s3;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000005665 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:9,7,4,6,5,8,3,1,2/CRV:1.3,2.3,6.3,9.1/rA:20OO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s6;s7;s4;s4;s5;s6;s6;s7;s3;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19464.inp" -scrdir="/scratch/" chk=000005665-Freq.chk nprocshared=8 mem=21GB #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 000005665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 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 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 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 (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| 0.000171 0.000051 0.059471 0.020170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.434107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.5666472509 112 260 112 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,7,4,6,5,8,3,1,2/CRV:1.3,2.3,6.3,9.1/rA:20OO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s6;s7;s4;s4;s5;s6;s6;s7;s3;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.319271 0.000000 5.818704 4.318590 0.000000 3.784505 2.916652 2.539470 0.000000 4.449488 3.296881 1.483121 1.567507 0.000000 2.408119 2.485313 3.921645 1.541497 2.616310 0.000000 4.879716 4.345094 2.440670 2.541696 1.518929 3.137098 0.000000 1.404632 1.251499 4.509347 2.551870 3.230106 1.516843 3.965517 0.000000 4.799127 4.625785 3.581397 3.547695 2.558201 3.653995 1.355175 4.187832 0.000000 4.070338 2.722096 2.702976 1.107044 2.177774 2.176924 3.476049 2.732648 4.490820 0.000000 4.571304 3.984663 2.823436 1.108959 2.189664 2.170366 2.750494 3.483354 3.907035 1.785033 0.000000 4.058553 2.648315 2.095198 2.179460 1.104896 2.807798 2.151886 2.864191 2.680288 2.531648 3.087825 0.000000 2.656078 3.137432 4.732910 2.199047 3.565965 1.107696 4.055998 2.125159 4.622812 2.598412 2.445737 3.861505 0.000000 2.586258 3.207876 4.243549 2.197615 2.824272 1.106546 2.772119 2.137368 2.997250 3.102028 2.593707 3.057423 1.767259 0.000000 5.674098 5.240663 2.717798 2.942021 2.224440 3.684674 1.103411 4.774446 2.124261 3.887111 2.713190 3.109305 4.409716 3.295229 0.000000 5.982683 4.170633 1.025843 2.849779 2.114302 4.240190 3.360785 4.604603 4.427977 2.596735 3.268130 2.391592 4.990025 4.772122 3.717063 0.000000 6.423155 5.101214 1.026738 2.827216 2.116114 4.291915 2.701631 5.139764 3.979018 3.056547 2.696157 2.986892 4.955039 4.563062 2.546565 1.699220 0.000000 5.538078 5.645487 4.455577 4.448813 3.553820 4.466487 2.144791 5.097805 1.096058 5.455488 4.628894 3.771187 5.329898 3.639756 2.469910 5.371692 4.694204 0.000000 4.338585 4.132543 3.943238 3.820696 2.831433 3.714313 2.144169 3.831437 1.097301 4.630958 4.435140 2.502407 4.755173 3.144546 3.113319 4.617552 4.560453 1.867078 0.000000 0.996001 2.388558 6.351170 4.512684 5.047076 3.275031 5.574108 1.969797 5.408469 4.650069 5.393845 4.473078 3.555082 3.516213 6.452603 6.409413 7.051283 6.177333 4.783820 0.000000 C6H11NO2 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 0 118.0697 AuxInfo=1/0/N:9,7,4,6,5,8,3,1,2/CRV:1.3,2.3,6.3,9.1/rA:20OO1NCCCC3C3C3HHHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s2s6;s7;s4;s4;s5;s6;s6;s7;s3;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.3296383 0.9500982 0.8101894 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= 2926 NPrTT= 14757 LenC2= 2825 LenP2D= 10171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.80D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.602727869644 -439.575575072971 0.027152796673 -439.755204684563 -0.179629611591 -439.604582694927 0.150621989635 -439.835812830609 -0.231230135682 -439.855472975251 -0.019660144641 -439.855975750552 -0.000502775301 -439.856045654716 -0.000069904164 -439.856062599676 -0.000016944960 -439.856064621333 -0.000002021657 -439.856037395738 0.000027225595 -439.856037522328 -0.000000126590 -439.856037492594 0.000000029734 -439.856037532629 -0.000000040034 -439.856037536841 -0.000000004212 -439.856037536900 -0.000000000059 -439.856037536926 -0.000000000026 -439.856037536922 0.000000000004 -439.856037537 18 4.377273846833e+02 -1.924988892499e+03 5.988388230282e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21048773. IVT= 57978 IEndB= 57978 NGot= 2818572288 MDV= 2798489355 LenX= 2798489355 LenY= 2798476370 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21045348. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 1.07D+02 6.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 2.83D+01 1.75D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 8.16D-02 3.37D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 1.79D-05 8.82D-04. 31 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 1.91D-09 4.02D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 7.85D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.056 -6.055 83.126 5.036 -0.935 67.055 112.375 -19.132 148.856 9.441 4.895 121.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT332.400S 2017-04-14T01:36:49.000+02:00 -18.81264 -18.77094 -13.97029 -10.04119 -9.93025 -9.91847 -9.90471 -9.90094 -9.89262 -1.01904 -0.93884 -0.80473 -0.72508 -0.69219 -0.63121 -0.57219 -0.52808 -0.50427 -0.45097 -0.43604 -0.43401 -0.41568 -0.41006 -0.38025 -0.36972 -0.35419 -0.34440 -0.33665 -0.32327 -0.30544 -0.29105 -0.27805 -0.23770 -0.22787 -0.17371 -0.05462 -0.02468 0.03538 0.06697 0.09741 0.10753 0.11694 0.13185 0.14166 0.14291 0.14631 0.15300 0.15665 0.17865 0.18669 0.20342 0.20795 0.21578 0.23907 0.24645 0.28322 0.29254 0.31431 0.31860 0.32592 0.34036 0.35578 0.37763 0.37812 0.40543 0.42124 0.43493 0.44870 0.47060 0.48345 0.49699 0.50652 0.52087 0.57505 0.59435 0.60800 0.64074 0.65067 0.65862 0.69854 0.74413 0.78041 0.80712 0.83973 0.84649 0.87685 0.91313 0.96569 0.97693 0.98198 1.00706 1.05034 1.06965 1.12320 1.15070 1.18770 1.19522 1.26661 1.34753 1.36339 1.46123 1.58235 1.69558 22.36490 22.41436 22.55236 22.63479 22.66223 22.69550 31.48381 41.45316 41.52758 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 O O N C C C C C C H H H H H H H H H H H -0.415235 -0.241061 -0.563480 -0.390099 -0.212406 -0.493085 -0.014126 0.193207 -0.602303 0.218541 0.193971 0.251904 0.252758 0.271102 0.214629 0.273081 0.251510 0.215869 0.220721 0.374500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.040735 -0.241061 -0.038888 0.022413 0.039498 0.030775 0.200504 0.193207 -0.165713 0.00000 -2.84916074e-01 -2.54703803e-02 8.33447836e-01 7.90564814e+01 -6.05455816e+00 8.31257832e+01 5.03643962e+00 -9.35336351e-01 6.70551511e+01 -21.8351 -7.7616 -0.0007 -0.0003 0.0000 8.5948 29.9570 42.5611 76.4242 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 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 29.7691 41.7812 76.2237 101.7411 203.9701 205.5653 256.7218 307.8857 323.5102 342.4770 459.2654 495.1051 518.4961 576.7629 603.0709 639.7449 687.2640 760.6999 807.7936 894.8094 947.1091 956.1567 1004.7822 1017.0287 1030.5465 1039.7678 1087.1339 1104.5665 1157.7889 1206.6218 1232.1940 1254.8395 1288.5649 1310.6845 1323.6113 1361.8391 1373.0248 1432.7349 1435.4323 1449.6014 1631.5219 1661.7853 1665.8162 2978.5004 2997.4690 3029.1176 3044.0484 3052.7765 3062.4926 3089.5334 3192.6890 3436.2410 3509.4776 3567.1477 8.3175 4.1037 2.6288 4.0649 1.1273 2.0177 3.0706 2.5812 2.0839 2.1123 3.2186 1.9446 2.5792 2.0015 2.4579 1.3415 1.8394 2.2545 2.9980 1.8527 1.4052 1.6019 1.1560 2.1346 2.4530 1.6796 2.1815 3.0824 1.3626 1.2875 1.4867 1.6205 1.2369 1.2329 1.4401 1.6583 1.3578 1.0922 1.2104 1.1104 1.1310 5.1197 5.9356 1.0609 1.0620 1.0876 1.0972 1.0985 1.0838 1.0696 1.1146 1.0443 1.0639 1.0974 0.0043 0.0042 0.0090 0.0248 0.0276 0.0502 0.1192 0.1442 0.1285 0.1460 0.4000 0.2808 0.4085 0.3923 0.5267 0.3235 0.5119 0.7686 1.1526 0.8740 0.7426 0.8629 0.6876 1.3009 1.5349 1.0698 1.5190 2.2158 1.0762 1.1044 1.3299 1.5034 1.2100 1.2479 1.4865 1.8120 1.5082 1.3209 1.4694 1.3748 1.7738 8.3300 9.7045 5.5453 5.6218 5.8798 5.9902 6.0316 5.9887 6.0153 6.6937 7.2650 7.7204 8.2271 0.8000 0.3421 0.3685 0.4902 50.0430 7.8369 5.2092 16.4180 13.5889 3.9930 15.1954 21.7336 12.8169 141.7388 128.6677 134.5822 10.1933 14.5268 15.9581 28.9173 71.0199 17.6715 17.5425 4.4452 191.6406 81.1718 35.1190 7.6905 17.8247 1.4944 0.8507 5.7448 1.2252 8.3328 4.0348 43.0871 6.4122 37.7276 25.5209 1.2016 28.6857 71.5838 127.9100 32.0520 18.1236 5.4093 10.2841 13.9943 42.8020 5.5246 28.3228 1.9527 20.0026 0.6753 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.29 0.31 -0.24 -0.18 -0.33 0.21 -0.01 0.08 -0.12 0.02 -0.06 -0.02 -0.02 0.03 -0.02 0.00 -0.10 0.04 -0.05 0.03 0.04 0.02 -0.06 0.02 -0.12 0.06 0.14 0.04 -0.05 -0.06 0.05 -0.09 -0.03 -0.06 0.08 0.00 0.00 -0.21 0.00 -0.04 -0.10 0.14 -0.01 -0.01 0.01 -0.01 0.07 -0.10 0.06 0.09 -0.17 -0.14 0.05 0.18 -0.16 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