Gaussian 09 GINC-KIMIK2066 CBGUSER 000015761 EM64L-G09RevD.01 21-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 122.10300000000001 0 1 AuxInfo=1/0/N:4,9,7,8,5,6,10,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.1/rA:19N1CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;s2;s2;s3;s3;s5;s6;s7s8;s1s2;s2;s4;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21142.inp" -scrdir="/scratch/" chk=000015761.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 3 4 10 11 5 6 12 13 14 7 15 8 16 9 17 9 18 19 1.1605 1.4915 1.5409 1.4854 1.0991 1.3949 1.3949 1.0958 1.0958 1.0969 1.3949 1.0852 1.395 1.0868 1.3948 1.0861 1.3949 1.086 1.0861 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 3 3 3 4 4 10 2 2 5 2 2 2 12 12 13 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 10 11 10 11 11 5 6 6 12 13 14 13 14 14 7 15 15 8 16 16 9 17 17 9 18 18 8 19 19 112.8186 112.3722 108.1235 109.5269 105.9129 107.7471 119.9928 120.0063 120.001 111.4637 112.7594 109.9315 108.6618 107.4773 106.2848 120.0062 122.2863 117.6964 119.9907 120.8132 119.196 119.9929 120.04 119.9664 119.9992 120.0072 119.9936 120.01 119.999 119.9909 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 A31 A32 1 1 10 10 2 2 17 17 -1 -2 179.334 estimate D2E/DX2|estimate D2E/DX2 179.4412 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 4 4 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 6 6 2 2 5 5 3 3 15 15 3 3 16 16 5 5 17 17 6 6 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 5 6 5 6 12 13 14 12 13 14 12 13 14 7 15 7 15 8 16 8 16 9 17 9 17 9 18 9 18 8 19 8 19 7 19 7 19 34.4433 -145.5742 -89.9817 90.0009 151.2314 -28.786 50.5963 -71.9382 169.6639 176.5658 54.0314 -64.3666 -67.4952 169.9704 51.5725 179.9882 1.2289 0.0056 -178.7537 -179.9856 -0.0912 -0.0031 179.8914 -0.0076 -179.71 178.8078 -0.8946 0.0026 179.9508 -179.8936 0.0546 0.0071 -179.9163 179.7097 -0.2137 -0.0046 179.9188 -179.9528 -0.0294 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-06 100 114 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= 3081 NPrTT= 15813 LenC2= 2975 LenP2D= 10929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 9.85D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00256 0.01743 0.02084 0.02156 0.02158 0.02159 0.02176 0.02191 0.02226 0.02314 0.05282 0.05327 0.05496 0.05539 0.06222 0.08221 0.08908 0.14245 0.15643 0.15658 0.16000 0.16011 0.16037 0.16071 0.16410 0.16652 0.19533 0.22010 0.22137 0.23172 0.23769 0.27900 0.33291 0.33898 0.33997 0.34168 0.34312 0.34974 0.35198 0.35267 0.35275 0.35390 0.35857 0.42369 0.42716 0.45862 0.46537 0.47043 0.51381 1.20506 RFO step: Lambda=-2.78906480D-09. 1 2 0.00055669 0.00000012 0.00000018 0.00000016 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 A32 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 2.25496 2.90445 2.95303 2.79488 2.09467 2.67596 2.67774 2.08518 2.08439 2.08576 2.67026 2.07199 2.66934 2.07409 2.67172 2.07043 2.67235 2.07049 2.07026 1.94123 1.96161 1.89241 1.91869 1.88361 1.86276 2.12559 2.07660 2.07975 1.90855 1.92815 1.93678 1.89012 1.90146 1.89799 2.10034 2.09102 2.09172 2.10392 2.09058 2.08866 2.09926 2.08923 2.09469 2.09555 2.09150 2.09612 2.08754 2.09806 2.09757 3.15284 3.15690 1.58338 -1.50426 -0.57646 2.61909 -2.63135 0.56419 1.00271 -1.07593 3.10070 -3.09641 1.10813 -0.99842 -1.07103 3.13351 1.02696 -3.08486 0.07314 0.00269 -3.12250 3.08564 -0.06272 -0.00344 3.13138 0.00078 -3.13550 3.12596 -0.01032 0.00072 3.13604 -3.13411 0.00122 -0.00352 -3.13827 3.13275 -0.00201 0.00277 3.13753 -3.13254 0.00222 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00006 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00002 -0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00008 -0.00002 0.00057 0.00058 0.00054 0.00055 0.00061 0.00062 0.00004 0.00005 0.00002 0.00007 0.00007 0.00004 0.00002 0.00003 0.00000 -0.00004 -0.00005 -0.00005 -0.00006 0.00001 0.00004 0.00003 0.00006 0.00004 0.00000 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00035 0.00028 0.00029 0.00023 0.00032 0.00025 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00007 0.00009 -0.00001 0.00008 0.00003 0.00001 -0.00003 -0.00015 -0.00002 -0.00005 0.00008 -0.00006 -0.00002 -0.00002 0.00003 0.00010 0.00010 -0.00003 -0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00004 -0.00009 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00006 0.00002 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00004 0.00007 -0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00005 -0.00005 0.00091 0.00086 0.00083 0.00078 0.00092 0.00087 0.00001 0.00003 0.00000 0.00005 0.00008 0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00012 0.00004 -0.00007 0.00009 0.00008 0.00004 0.00003 -0.00011 -0.00002 0.00000 0.00009 -0.00005 -0.00002 -0.00003 -0.00001 0.00011 0.00007 0.00002 -0.00002 -0.00003 0.00001 -0.00005 -0.00002 2.25496 2.90448 2.95294 2.79489 2.09469 2.67598 2.67772 2.08519 2.08440 2.08576 2.67027 2.07198 2.66935 2.07409 2.67173 2.07043 2.67234 2.07049 2.07026 1.94122 1.96162 1.89240 1.91875 1.88363 1.86269 2.12559 2.07660 2.07976 1.90856 1.92819 1.93685 1.89007 1.90140 1.89796 2.10034 2.09102 2.09172 2.10391 2.09059 2.08866 2.09926 2.08922 2.09470 2.09556 2.09151 2.09610 2.08754 2.09808 2.09754 3.15289 3.15685 1.58429 -1.50340 -0.57563 2.61987 -2.63043 0.56506 1.00271 -1.07590 3.10070 -3.09636 1.10821 -0.99837 -1.07102 3.13356 1.02697 -3.08487 0.07302 0.00273 -3.12257 3.08573 -0.06265 -0.00340 3.13141 0.00066 -3.13553 3.12595 -0.01024 0.00067 3.13602 -3.13414 0.00121 -0.00341 -3.13820 3.13276 -0.00203 0.00274 3.13753 -3.13259 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001775 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.941196e-09 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 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 3 4 10 11 5 6 12 13 14 7 15 8 16 9 17 9 18 19 1.1933 1.537 1.5627 1.479 1.1085 1.4161 1.417 1.1034 1.103 1.1037 1.413 1.0964 1.4126 1.0976 1.4138 1.0956 1.4141 1.0957 1.0955 -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 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 3 3 3 4 4 10 2 2 5 2 2 2 12 12 13 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 10 11 10 11 11 5 6 6 12 13 14 13 14 14 7 15 15 8 16 16 9 17 17 9 18 18 8 19 19 111.2244 112.392 108.4272 109.9329 107.923 106.7285 121.7876 118.9805 119.1609 109.3518 110.4746 110.9693 108.2958 108.9454 108.747 120.3404 119.8064 119.8465 120.5457 119.7815 119.6717 120.2788 119.7038 120.0166 120.0662 119.8341 120.0987 119.6074 120.2097 120.1817 -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 A31 1 10 2 17 -1 180.6446 -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 4 4 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 6 6 2 2 5 5 3 3 15 15 3 3 16 16 5 5 17 17 6 6 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 5 6 5 6 12 13 14 12 13 14 12 13 14 7 15 7 15 8 16 8 16 9 17 9 17 9 18 9 18 8 19 8 19 7 19 7 90.7209 -86.1879 -33.0286 150.0626 -150.7653 32.3259 57.4509 -61.6462 177.6573 -177.4114 63.4914 -57.2051 -61.3657 179.5372 58.8407 -176.7493 4.1907 0.1541 -178.9059 176.7942 -3.5938 -0.1969 179.415 0.0445 -179.6512 179.1041 -0.5916 0.041 179.6821 -179.5713 0.0697 -0.2015 -179.8097 179.4932 -0.115 0.1587 179.7671 -179.4814 -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 0 122.10300000000001 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2.43799 -0.05900 0.02053 -0.13754 -0.00919 0.03352 -0.02293 -0.04705 0.02360 0.05759 0.00425 0.00001 -0.00004 -0.00011 0.00003 -0.00039 -0.00009 -0.00007 -0.00005 -0.00030 -0.00007 0.00201 0.02716 -0.03275 0.05922 0.04391 0.01827 -0.07850 -0.08356 -0.09586 -0.00462 -0.03535 0.09575 0.14810 0.10173 -0.03702 0.01551 0.06098 0.01723 0.04407 -0.14395 0.02469 -0.05713 -0.00957 -0.00049 0.00034 0.00276 -0.00103 0.00000 -0.01177 -0.01223 0.02222 -0.02780 0.04145 -0.03860 0.00263 -0.02248 0.02297 -0.06515 0.01674 0.01098 -0.03391 -0.00992 0.06291 0.06531 -0.11000 0.03114 0.01362 0.01603 0.04103 -0.05606 0.08987 -0.00987 0.07239 -0.08214 -0.03386 -0.07595 -0.08021 0.01299 -0.01770 0.00596 0.01513 0.06843 -0.01735 0.01218 0.00537 -0.04431 0.03484 0.00659 -0.00216 0.14052 -0.01725 0.02562 -0.03216 -0.02017 -0.04127 -0.12143 0.00852 0.06918 0.01841 -0.04731 0.04444 -0.11164 0.16345 0.10864 -0.05839 -0.13798 -0.02197 0.09772 -0.32287 0.04752 0.67798 -0.82389 0.25119 -0.17697 0.53509 0.57575 -0.14557 -0.67921 0.01915 -0.00741 -0.01048 0.00967 0.00318 -0.00251 0.00048 0.00156 -0.01294 -0.00104 -0.00004 0.00028 0.00062 -0.00090 0.00245 0.00115 -0.00063 -0.00131 0.00148 0.00050 -0.00275 0.00006 0.00098 -0.00971 -0.00091 -0.00303 0.00351 -0.00671 -0.03340 0.00901 -0.00064 0.03396 0.11913 0.08803 -0.04593 -0.00474 0.05184 0.02398 0.04021 -0.13338 0.03033 -0.06548 -0.00374 -0.00093 0.00233 0.01216 -0.00548 0.01755 -0.06555 0.05766 0.12549 -0.38086 0.60473 -0.59402 0.04147 -0.42043 -0.19282 -0.49969 -0.06737 -0.17604 -0.34293 0.12393 0.34509 0.59335 -0.52160 0.52836 0.07437 -0.01875 0.32461 -0.71773 0.05696 -0.17567 0.44056 -1.73025 -0.86083 -0.67000 -2.15434 -0.05741 -0.00504 -0.32088 0.49351 1.42733 -0.66423 0.11612 -0.25070 -0.48203 0.25598 -0.52332 0.32031 1.13772 -1.24598 -1.33296 -1.16737 1.59948 -1.04114 -1.92178 0.97021 0.93343 0.57119 0.36122 -0.38534 -0.24467 -1.22084 -0.49522 -0.42039 -0.09728 0.45426 0.38162 1.43615 -0.15122 -1.54564 2.43123 -0.82064 0.83102 -2.02412 -1.91795 0.53723 2.25838 -0.05869 0.04776 0.09034 -0.10851 -0.01970 -0.00435 -0.00318 -0.04908 0.04864 0.00597 -0.00001 -0.00010 -0.00005 -0.00017 -0.00010 -0.00033 -0.00031 0.00015 -0.00007 -0.00006 0.00165 0.02562 -0.03853 -0.00931 0.07090 -0.04716 -0.03128 0.09284 -0.06855 0.07981 0.12563 -0.08642 0.08336 -0.03995 0.00526 -0.09183 0.00615 0.07091 -0.15578 0.02436 -0.02207 0.05443 -0.03247 -0.00055 0.00084 0.00075 -0.00051 -0.00114 -0.00309 0.01167 0.01957 -0.04279 0.04121 -0.03444 -0.03396 0.00032 -0.02067 0.00349 -0.00195 0.00315 -0.04393 0.03379 -0.08743 0.04108 -0.09863 -0.06035 0.07332 0.00812 0.02963 -0.04642 0.09181 0.01440 0.05980 0.00970 0.04273 0.02116 0.10738 0.04737 -0.05366 0.04540 -0.01044 0.01471 0.01809 -0.01783 -0.00428 -0.03117 0.03455 -0.01751 -0.00261 0.12042 0.05721 0.12395 -0.05328 0.05974 -0.02230 -0.03088 -0.01298 0.09130 0.00595 -0.01968 -0.07024 0.13860 -0.07463 -0.13565 -0.06794 0.05003 -0.01890 0.13553 -0.35189 -0.08921 0.68465 -0.16712 -0.93381 -0.43895 0.01675 -0.50473 0.01444 0.70030 0.02115 -0.00943 0.00460 0.01023 0.00005 0.00661 0.00146 0.00107 0.01210 0.00051 0.00019 0.00111 -0.00033 -0.00097 0.00054 0.00237 0.00218 -0.00130 0.00106 0.00056 -0.00728 -0.00578 0.00191 0.00113 -0.00732 0.00560 0.00378 -0.00957 -0.04041 0.03851 0.06358 -0.03843 0.08299 -0.03506 0.00351 -0.08021 0.01249 0.07072 -0.14656 0.02470 -0.02288 0.04827 -0.02465 -0.00063 0.00317 0.00940 -0.00314 -0.00439 -0.03348 -0.08210 0.34402 -0.40571 0.54632 -0.39732 -0.49736 -0.13649 0.02877 -0.37269 0.18197 -0.06898 -0.40917 0.24293 -0.76719 0.43312 -0.68404 -0.57491 0.36627 -0.23733 0.28648 -0.19445 -0.19021 0.62755 0.00908 0.58225 1.38530 1.60336 1.92229 0.66377 -0.75327 0.63043 -0.17265 0.27775 0.25701 -0.57025 -0.37200 -0.29079 0.15399 -0.39438 0.12492 0.49744 -0.04941 3.67024 -1.16754 -0.88750 -0.29514 -0.38286 -0.40930 0.58655 0.07822 -0.18920 0.11123 -0.43934 -0.06845 0.78098 -0.66032 0.24764 -0.35985 0.41888 1.23344 0.00221 -1.62583 0.44603 3.08413 1.81323 -0.20992 1.64007 -0.43431 -2.24523 -0.08739 0.08885 -0.05135 -0.09906 -0.02368 -0.04000 -0.06490 -0.03190 -0.03340 -0.01211 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.16036 0.82966 0.94910 0.72165 0.91764 0.89568 0.92994 0.19451 0.19445 0.19085 1.17422 0.81405 0.72702 0.62093 0.88220 0.88558 0.90838 0.04269 0.05201 0.15022 1.17434 0.81396 0.75756 0.35221 0.88536 0.88438 0.84587 -0.13730 -0.07431 0.00718 1.17422 0.81432 0.72568 0.71102 0.93356 0.84863 0.93895 0.23162 0.11793 0.22626 1.17433 0.81401 0.75271 0.53419 0.92563 0.88300 0.83136 0.07149 0.19792 0.17678 1.17435 0.81404 0.75350 0.53207 0.92247 0.87336 0.84070 0.09596 0.17531 0.23631 1.17438 0.81409 0.75601 0.51512 0.91941 0.87399 0.83220 0.02729 0.13339 0.20062 1.17438 0.81411 0.75699 0.50620 0.92009 0.87823 0.82618 0.04154 0.15937 0.14993 1.17438 0.81413 0.75668 0.51853 0.93723 0.86318 0.82404 0.15293 0.06574 0.13373 1.17464 0.81373 0.78314 0.33159 0.84295 0.83293 0.85196 0.17930 0.19736 0.17272 0.51224 0.23279 0.51158 0.24922 0.51382 0.25829 0.51331 0.24780 0.52076 0.24371 0.52010 0.23633 0.52038 0.24551 0.52014 0.24455 0.52003 0.24292 -2.5849 -2.1264 -2.3089 4.0663 -63.3570 -57.5725 -59.1589 -7.8658 -8.3087 -6.1478 -3.3276 2.4570 0.8706 -7.8658 -8.3087 -6.1478 -55.0918 4.6759 -0.4727 -8.7572 -12.7779 -12.9986 -3.8158 -0.9551 -2.7800 -0.8732 -1439.9586 -423.2697 -259.9892 -57.6924 -68.5443 5.5526 -11.5949 -0.3777 -4.5864 -316.4616 -291.5976 -104.7775 -34.3451 -3.5127 1.7463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:4,9,7,8,5,6,10,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.1/rA:19N1CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;s2;s2;s3;s3;s5;s6;s7s8;s1s2;s2;s4;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.672147 0.000000 3.561051 1.536968 0.000000 3.516817 1.562674 2.557971 0.000000 3.678495 2.580785 1.416056 3.424836 0.000000 4.850687 2.545698 1.417000 3.346375 2.443060 0.000000 5.013205 3.875011 2.454261 4.634482 1.413040 2.820346 0.000000 5.928399 3.853019 2.457175 4.577525 2.824963 1.412552 2.444226 0.000000 5.999787 4.376665 2.841199 5.112313 2.451558 2.448810 1.413813 1.414147 0.000000 1.193272 1.478987 2.506303 2.491025 2.942842 3.756500 4.334510 4.924649 5.161088 0.000000 3.175098 1.108451 2.160551 2.176399 3.420234 2.657884 4.587964 4.052672 4.844275 2.088018 0.000000 4.540852 2.191406 2.775863 1.103429 3.799881 3.092709 4.790953 4.252416 4.981597 3.438940 2.508808 0.000000 3.628654 2.205545 2.826457 1.103014 3.244745 3.790570 4.400822 4.818222 5.074285 2.781051 3.098704 1.788391 0.000000 3.563795 2.212389 3.519409 1.103734 4.395363 4.295605 5.672583 5.596112 6.183223 2.739332 2.516756 1.796275 1.793714 0.000000 3.070480 2.794542 2.179666 3.539582 1.096447 3.438165 2.177386 3.921313 3.443027 2.629076 3.765527 4.173797 3.161564 4.364960 0.000000 5.218346 2.735976 2.181167 3.398977 3.438933 1.097563 3.917877 2.175982 3.440982 4.076422 2.436844 2.951319 4.097506 4.180428 4.347097 0.000000 5.475522 4.753543 3.443946 5.454696 2.175168 3.915945 1.095624 3.438459 2.179230 4.984800 5.544468 5.696612 5.059355 6.463987 2.501638 5.013464 0.000000 6.912241 4.720900 3.447157 5.367770 3.920592 2.176160 3.438988 1.095656 2.180439 5.878499 4.744217 4.876884 5.695052 6.343526 5.016914 2.500959 4.346730 0.000000 7.020626 5.472087 3.936730 6.165574 3.444573 3.442324 2.181228 2.181229 1.095535 6.228337 5.918358 5.978539 6.076391 7.247242 4.347688 4.346021 2.513139 2.514384 0.000000 2.6374001 0.8830052 0.7471474 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= 117 117 117 117 117 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 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 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 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= 3081 NPrTT= 15813 LenC2= 2970 LenP2D= 10877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.06D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -402.356937418912 -402.389426176506 -0.032488757594 -402.455158808203 -0.065732631696 -402.241280479125 0.213878329078 -402.509178553587 -0.267898074463 -402.524417778834 -0.015239225247 -402.524514722349 -0.000096943515 -402.524532807059 -0.000018084711 -402.524535314450 -0.000002507390 -402.524576812860 -0.000041498410 -402.524576902404 -0.000000089545 -402.524576871376 0.000000031028 -402.524576925515 -0.000000054139 -402.524576930257 -0.000000004742 -402.524576930500 -0.000000000243 -402.524576930505 -0.000000000006 -402.524576930508 -0.000000000002 -402.524576931 17 4.009277702490e+02 -1.855566479623e+03 5.915965460379e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25691629. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01699358e+00 -8.36607852e-01 -9.08396467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.043236852 0.037479629 0.046229801 0.020960185 -0.005159608 -0.004728914 0.000903511 0.000005246 0.003132000 0.010471494 -0.005173051 -0.001187518 -0.003994434 -0.006818482 0.009500286 -0.001652836 0.007373175 -0.005290247 -0.004621661 -0.005966650 0.006112812 -0.005891095 0.008446273 -0.004561629 -0.013291869 0.001151303 0.003095507 -0.045067327 -0.036143630 -0.047927467 0.002447339 0.005971133 -0.003623940 -0.004923150 -0.000700059 -0.002286850 -0.001547196 -0.001255602 0.004362688 0.005029033 -0.000075373 -0.001947653 0.006032053 -0.003865954 0.000287169 0.004567889 0.003557285 -0.004065443 -0.002663958 -0.004275385 0.004101111 -0.003538885 0.004794174 -0.002668157 -0.006455945 0.000655577 0.001466445 0.047927467 0.014924658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.534012828789 -402.534026256228 -0.000013427440 -402.534026172402 0.000000083827 -402.534026299716 -0.000000127314 -402.534026336770 -0.000000037055 -402.534026339781 -0.000000003010 -402.534026339962 -0.000000000181 -402.534026339972 -0.000000000010 -402.534026339968 0.000000000004 -402.534026340 9 4.003220131270e+02 -1.842478520311e+03 5.854176287040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25690854. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -14.015512 -9.962618 -9.949453 -9.933568 -9.918470 -9.917678 -9.916355 -9.915834 -9.915350 -9.911529 -0.839652 -0.793955 -0.746511 -0.685548 -0.673895 -0.609036 -0.560702 -0.546768 -0.483473 -0.461969 -0.432031 -0.403253 -0.399539 -0.389637 -0.383339 -0.359045 -0.346951 -0.330029 -0.318355 -0.313286 -0.299666 -0.290483 -0.289191 -0.236759 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.16044 0.82962 0.95314 0.74982 0.90161 0.82548 0.98236 0.20366 0.22459 0.18227 1.17428 0.81406 0.72570 0.64631 0.87001 0.92031 0.85880 0.05566 0.10340 0.08268 1.17441 0.81399 0.75606 0.39679 0.87094 0.80604 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0.230292 0.229354 0.232043 0.00000 -9.93222717e-01 -1.76590118e-01 -1.25101406e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5245 -0.4488 -3.1798 4.0848 -63.1232 -59.5305 -59.4031 -1.5841 -10.6784 -3.3886 -2.4376 1.1551 1.2825 -1.5841 -10.6784 -3.3886 -61.6672 28.0010 -26.4846 4.8826 12.0281 -34.4019 -22.2878 8.7278 -6.6042 5.9391 -1485.5430 -229.0158 -488.8032 66.3236 -143.9663 82.1764 8.5822 -75.8469 -6.5944 -284.9489 -363.6209 -113.4539 -9.3929 -10.3522 28.0659 0 -402.5340263 3.74E-9 8.493E-6 -1.8123228,0.8588094,0.9535134,-1.1777472,-7.939152,-2.5193277 C01 [X(C9H9N1)] -0.9932227 -0.1765901 -1.2510141 @ 0.000001543 -0.000006044 0.000005949 0.000008101 -0.000026209 -0.000004557 -0.000012262 0.000007192 -0.000022879 -0.000007830 0.000026581 0.000016732 -0.000002125 0.000001545 0.000014381 0.000020880 -0.000003769 0.000006947 0.000003011 -0.000009178 0.000000910 -0.000007983 0.000002541 0.000006791 -0.000002053 0.000010184 -0.000008719 -0.000002764 -0.000000646 0.000001108 0.000005670 0.000003682 0.000004076 -0.000000559 -0.000000778 -0.000003294 -0.000001206 -0.000006204 -0.000004510 0.000000633 -0.000008915 -0.000002950 -0.000002955 -0.000004695 -0.000003155 0.000001282 0.000002314 0.000000221 -0.000002467 0.000000676 -0.000002419 0.000002039 0.000005860 -0.000000403 -0.000000957 0.000005861 -0.000004231 122.10300000000001 AuxInfo=1/0/N:4,9,7,8,5,6,10,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.1/rA:19N1CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;s2;s2;s3;s3;s5;s6;s7s8;s1s2;s2;s4;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000015761 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:4,9,7,8,5,6,10,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.1/rA:19N1CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;s2;s2;s3;s3;s5;s6;s7s8;s1s2;s2;s4;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4442.inp" -scrdir="/scratch/" chk=000015761-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000069 0.000023 0.098065 0.033982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.107705e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 454.2048644040 118 276 118 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 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 0 122.10300000000001 AuxInfo=1/0/N:4,9,7,8,5,6,10,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.1/rA:19N1CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;s2;s2;s3;s3;s5;s6;s7s8;s1s2;s2;s4;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.672148 0.000000 3.561051 1.536968 0.000000 3.516817 1.562674 2.557972 0.000000 3.678494 2.580784 1.416056 3.424836 0.000000 4.850687 2.545698 1.416998 3.346375 2.443059 0.000000 5.013205 3.875011 2.454260 4.634482 1.413040 2.820345 0.000000 5.928400 3.853019 2.457174 4.577526 2.824963 1.412552 2.444226 0.000000 5.999787 4.376665 2.841198 5.112313 2.451558 2.448809 1.413813 1.414147 0.000000 1.193272 1.478988 2.506304 2.491025 2.942842 3.756499 4.334509 4.924649 5.161088 0.000000 3.175098 1.108451 2.160551 2.176398 3.420233 2.657884 4.587964 4.052671 4.844274 2.088018 0.000000 4.540852 2.191406 2.775863 1.103429 3.799880 3.092708 4.790952 4.252416 4.981596 3.438940 2.508808 0.000000 3.628655 2.205545 2.826458 1.103014 3.244745 3.790570 4.400822 4.818222 5.074286 2.781051 3.098704 1.788391 0.000000 3.563795 2.212388 3.519409 1.103734 4.395362 4.295604 5.672583 5.596112 6.183222 2.739332 2.516755 1.796275 1.793714 0.000000 3.070480 2.794542 2.179666 3.539582 1.096447 3.438164 2.177386 3.921313 3.443027 2.629076 3.765527 4.173797 3.161565 4.364959 0.000000 5.218346 2.735976 2.181167 3.398977 3.438933 1.097563 3.917877 2.175982 3.440981 4.076422 2.436844 2.951319 4.097507 4.180428 4.347096 0.000000 5.475522 4.753544 3.443946 5.454696 2.175168 3.915944 1.095625 3.438459 2.179231 4.984800 5.544468 5.696612 5.059355 6.463986 2.501638 5.013464 0.000000 6.912241 4.720900 3.447156 5.367770 3.920592 2.176160 3.438988 1.095657 2.180439 5.878499 4.744217 4.876884 5.695052 6.343526 5.016914 2.500959 4.346731 0.000000 7.020626 5.472088 3.936729 6.165575 3.444573 3.442324 2.181228 2.181229 1.095536 6.228337 5.918358 5.978539 6.076391 7.247242 4.347688 4.346021 2.513139 2.514385 0.000000 C9H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:4,9,7,8,5,6,10,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.3,10.1/rA:19N1CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;s2;s2;s3;s3;s5;s6;s7s8;s1s2;s2;s4;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.6374004 0.8830053 0.7471474 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= 3081 NPrTT= 15813 LenC2= 2970 LenP2D= 10877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.06D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -402.381527092358 -402.403739658973 -0.022212566615 -402.454851023051 -0.051111364078 -402.307093937132 0.147757085919 -402.525877390987 -0.218783453855 -402.533894038331 -0.008016647344 -402.533939996573 -0.000045958242 -402.533952481503 -0.000012484930 -402.533954455173 -0.000001973670 -402.534028156157 -0.000073700984 -402.534028321676 -0.000000165520 -402.534028246933 0.000000074743 -402.534028345757 -0.000000098824 -402.534028357432 -0.000000011675 -402.534028357494 -0.000000000062 -402.534028357545 -0.000000000051 -402.534028357546 -0.000000000001 -402.534028358 17 4.003219609710e+02 -1.842478446261e+03 5.854175925284e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25691050. IVT= 61972 IEndB= 61972 NGot= 402653184 MDV= 377940482 LenX= 377940482 LenY= 377926117 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= 7021 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25687158. 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= 7021 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= 4.84D-15 1.67D-09 XBig12= 2.05D+02 8.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.84D-15 1.67D-09 XBig12= 6.55D+01 2.08D+00. 57 vectors produced by pass 2 Test12= 4.84D-15 1.67D-09 XBig12= 3.44D-01 7.86D-02. 57 vectors produced by pass 3 Test12= 4.84D-15 1.67D-09 XBig12= 1.92D-04 2.06D-03. 32 vectors produced by pass 4 Test12= 4.84D-15 1.67D-09 XBig12= 2.91D-08 2.57D-05. 5 vectors produced by pass 5 Test12= 4.84D-15 1.67D-09 XBig12= 2.33D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 4.84D-15 1.67D-09 XBig12= 6.33D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 267 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.401 4.497 97.365 0.303 -10.655 59.185 218.619 21.203 200.805 2.372 -34.009 96.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.700S 2017-04-21T22:50:23.000+02:00 -14.01551 -9.96262 -9.94946 -9.93356 -9.91847 -9.91768 -9.91635 -9.91583 -9.91535 -9.91154 -0.83965 -0.79395 -0.74651 -0.68555 -0.67390 -0.60904 -0.56070 -0.54677 -0.48347 -0.46197 -0.43203 -0.40325 -0.39954 -0.38964 -0.38334 -0.35905 -0.34695 -0.33003 -0.31836 -0.31329 -0.29967 -0.29049 -0.28919 -0.23675 -0.23194 -0.05078 -0.04874 -0.01470 -0.01109 0.07027 0.08063 0.09057 0.10582 0.11410 0.12308 0.12693 0.14384 0.15336 0.15524 0.16853 0.17100 0.19366 0.21102 0.21871 0.23453 0.24804 0.26005 0.27137 0.27881 0.28264 0.31007 0.32473 0.32973 0.33410 0.35036 0.35950 0.36335 0.37257 0.38017 0.39371 0.40560 0.41882 0.42360 0.44163 0.44811 0.47397 0.47984 0.49723 0.50386 0.53484 0.57419 0.60384 0.61386 0.62098 0.64000 0.65078 0.68954 0.72554 0.74283 0.81303 0.87444 0.90116 0.91405 0.95007 0.96954 0.99547 1.02091 1.04914 1.08144 1.08823 1.09861 1.12781 1.15867 1.22827 1.30918 1.32314 1.34315 1.47836 22.28996 22.49237 22.54111 22.54584 22.58765 22.62921 22.66298 22.67391 22.76582 31.48891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C H H H H H H H H H -0.012962 -0.251268 0.482171 -0.669738 -0.378935 -0.417409 -0.223373 -0.224486 -0.238594 -0.192191 0.250712 0.232570 0.236295 0.232811 0.250973 0.231727 0.230290 0.229349 0.232060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.012962 -0.000557 0.482171 0.031937 -0.127962 -0.185681 0.006917 0.004863 -0.006534 -0.192191 0.00000 1.03345794e+00 1.18151751e+00 3.44460860e-01 1.23400732e+02 4.49686908e+00 9.73651488e+01 3.02623847e-01 -1.06553005e+01 5.91849431e+01 -7.3217 -3.1094 -0.0006 -0.0005 0.0004 10.1583 24.4175 105.7004 146.6886 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 24.1620 105.6994 146.6860 192.5454 230.0357 295.6120 329.8262 401.5654 418.0335 507.0858 564.9102 615.8816 619.3049 704.1820 751.7922 767.3448 853.4333 863.1034 920.9747 977.9046 987.4139 990.7358 998.2198 1027.0118 1053.7390 1082.6830 1096.2920 1174.7259 1192.9422 1198.8782 1253.2729 1292.0805 1337.4965 1384.2245 1387.8803 1442.6234 1468.6152 1474.7193 1485.8348 1596.2304 1614.1484 2192.6036 2993.8450 2995.5859 3100.8712 3106.1932 3115.2588 3126.4008 3137.2643 3148.9810 3166.0806 3.9047 5.6349 4.2095 3.8033 1.0671 3.3475 4.6763 2.8143 7.4165 3.7939 3.9396 6.2279 5.2908 1.7773 3.6290 1.7629 1.2562 2.5248 1.3968 1.3919 2.1366 5.9788 1.3219 2.2234 2.2034 1.7319 1.6478 1.0541 1.1146 1.9135 1.5054 1.4806 1.2974 6.8592 1.1990 2.1804 1.0461 1.1465 1.9275 6.1412 6.0262 12.5693 1.0823 1.0341 1.1016 1.1015 1.0881 1.0864 1.0912 1.0960 1.1015 0.0013 0.0371 0.0534 0.0831 0.0333 0.1723 0.2997 0.2674 0.7636 0.5748 0.7407 1.3918 1.1956 0.5193 1.2085 0.6116 0.5391 1.1082 0.6980 0.7842 1.2273 3.4576 0.7761 1.3817 1.4415 1.1961 1.1668 0.8571 0.9346 1.6204 1.3931 1.4563 1.3675 7.7435 1.3608 2.6736 1.3294 1.4690 2.5072 9.2192 9.2508 35.6026 5.7154 5.4672 6.2407 6.2615 6.2216 6.2567 6.3276 6.4030 6.5056 2.1103 2.6803 1.4071 1.6148 0.0401 0.6126 0.3008 0.1109 0.9252 5.5738 16.0817 0.4467 2.6754 53.4076 0.5572 49.8141 0.0336 0.2381 2.4515 0.0077 8.1203 0.6659 0.2692 7.1333 7.0678 15.3882 6.3719 0.0814 0.0957 2.6724 1.0449 4.6164 0.7702 0.3749 9.3601 11.8222 14.6173 1.1217 22.7509 0.9924 6.0976 9.6943 7.0713 20.3603 29.1871 16.4378 10.2184 0.9316 9.9909 31.9083 19.7308 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 -0.05 0.20 0.00 -0.03 -0.07 0.00 -0.02 -0.03 0.01 0.14 -0.17 0.00 -0.09 -0.19 0.01 0.06 0.16 0.00 -0.08 -0.16 0.01 0.08 0.18 0.01 0.00 0.03 -0.01 -0.04 0.08 0.00 -0.14 -0.16 0.02 0.15 -0.29 0.00 0.26 -0.09 0.02 0.15 -0.22 0.00 -0.15 -0.33 0.01 0.12 0.28 0.00 -0.13 -0.28 0.01 0.14 0.33 0.01 0.01 0.05 0.36 -0.18 -0.03 -0.03 0.11 0.06 -0.02 0.12 0.13 -0.18 0.15 -0.02 -0.08 0.07 0.08 0.02 0.05 0.10 -0.10 -0.07 -0.08 0.00 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