Gaussian 09 GINC-KIMIK2122 CBGUSER 000152834 EM64L-G09RevD.01 30-Aug-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 142.09109999999998 0 1 AuxInfo=1/0/N:11,7,6,8,10,9,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3/rA:24OONC3C3CC3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3s7;s1s5;s2s6;s3;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4160.inp" -scrdir="/scratch/" chk=000152834.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 000152834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 9 23 10 24 4 8 11 5 6 7 9 10 12 13 8 14 15 16 17 18 19 20 21 22 1.4274 0.9725 1.4219 0.9724 1.3704 1.3705 1.4465 1.3775 1.4782 1.4168 1.4766 1.5369 1.0968 1.0981 1.3773 1.0813 1.0818 1.0946 1.0949 1.0952 1.0945 1.0933 1.0921 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 10 4 4 8 3 3 5 4 4 7 4 4 4 10 10 12 5 5 8 3 3 7 1 1 1 5 5 16 2 2 2 6 6 18 3 3 3 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 23 24 8 11 11 5 6 6 7 9 9 10 12 13 12 13 13 8 14 14 7 15 15 5 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 107.5714 107.0259 109.5744 125.8961 124.5295 107.8336 122.0007 130.1657 107.3794 126.588 126.0325 113.4196 111.586 109.7878 109.1908 108.4449 103.9441 107.368 127.2107 125.4213 107.8446 121.3741 130.7813 109.9564 108.5907 107.6659 112.3005 110.7855 107.3875 109.4027 108.4793 108.5427 110.7713 111.109 108.4672 109.4279 108.9133 108.4976 109.3528 109.5359 111.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 23 24 24 24 8 8 11 11 4 4 11 11 4 4 4 8 8 8 3 3 6 6 3 3 3 5 5 5 4 4 9 9 4 4 4 7 7 7 4 4 4 12 12 12 13 13 13 5 5 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 10 10 10 4 4 4 4 8 8 8 8 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 5 16 17 6 18 19 5 6 5 6 7 15 7 15 20 21 22 20 21 22 7 9 7 9 10 12 13 10 12 13 8 14 8 14 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 3 15 3 15 65.2926 -57.9417 -173.9189 -179.8672 -58.9273 58.7419 -0.0278 179.96 179.9622 -0.05 0.0398 -179.9515 -179.9503 0.0583 -175.8701 -56.3785 64.6643 4.1184 123.61 -115.3472 0.0051 179.9974 -179.9813 0.011 90.0113 -33.8108 -148.5039 -90.0039 146.174 31.4808 0.019 179.9646 -179.9734 -0.0278 -89.9855 31.0463 151.1228 90.0054 -148.9627 -28.8863 178.7028 59.165 -61.4704 -56.1783 -175.716 63.6485 56.469 -63.0687 176.2958 -0.0357 179.9545 -179.9826 0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4094 LenP2D= 14435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.24D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00141 0.00276 0.00317 0.01058 0.01391 0.01479 0.01625 0.01746 0.02100 0.02272 0.03639 0.04169 0.04617 0.05451 0.05761 0.05884 0.06438 0.07265 0.07384 0.07658 0.09558 0.11314 0.11808 0.12926 0.13493 0.14336 0.15390 0.16000 0.16007 0.16077 0.16123 0.16454 0.17066 0.21938 0.22198 0.22909 0.22991 0.24224 0.24933 0.25058 0.25609 0.29461 0.33418 0.33965 0.34154 0.34232 0.34291 0.34370 0.34477 0.34522 0.34559 0.35013 0.35172 0.35816 0.35947 0.36866 0.39980 0.41317 0.43338 0.44249 0.49136 0.50487 0.50741 0.52927 0.54469 RFO step: Lambda=-5.20099255D-08. 1 2 3 0.00184788 0.00000259 0.00000000 0.00000241 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.80497 1.87321 2.78113 1.87067 2.65558 2.64618 2.77257 2.66667 2.84679 2.72716 2.84109 2.91279 2.09035 2.08745 2.63935 2.05719 2.05721 2.09983 2.08677 2.09848 2.10131 2.08216 2.08619 2.08990 1.87903 1.91453 1.90711 2.19495 2.17888 1.87531 2.13544 2.27134 1.87602 2.20462 2.20244 1.97033 1.94569 1.91911 1.88458 1.88267 1.85684 1.87670 2.20012 2.20637 1.88948 2.11174 2.28196 1.96925 1.92144 1.79902 1.92827 1.95613 1.88440 1.85551 1.94523 1.93685 1.91361 1.92453 1.88831 1.90312 1.93672 1.94822 1.88790 1.89270 1.89373 0.73603 -1.42701 2.84954 -3.05538 -0.97098 1.13488 -0.01783 -3.11376 -3.09008 0.09718 0.01422 -3.12502 3.08726 -0.05199 -2.95004 -0.87231 1.24240 0.27133 2.34906 -1.81942 0.01445 -3.14144 3.10557 -0.05032 1.54670 -0.57823 -2.63320 -1.53789 2.62036 0.56539 -0.00592 3.13241 -3.13324 0.00510 -2.17211 -0.01284 2.08950 0.95258 3.11186 -1.06899 -3.10191 1.07636 -1.00099 -0.94287 -3.04778 1.15805 1.05729 -1.04763 -3.12498 -0.00498 3.13395 3.13988 -0.00437 -0.00009 0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00008 -0.00021 0.00006 0.00013 0.00006 -0.00006 -0.00001 0.00009 0.00003 0.00015 0.00019 -0.00003 -0.00007 -0.00005 0.00002 0.00002 0.00005 0.00004 0.00005 0.00007 0.00005 -0.00002 0.00006 0.00012 0.00006 0.00002 -0.00009 0.00003 -0.00004 0.00009 -0.00002 0.00000 0.00003 -0.00004 0.00009 -0.00003 -0.00024 -0.00011 -0.00011 0.00042 0.00006 -0.00004 -0.00002 -0.00004 -0.00005 0.00009 0.00014 0.00004 0.00019 -0.00016 -0.00028 0.00009 -0.00018 0.00011 0.00012 0.00001 0.00012 -0.00017 0.00009 -0.00012 0.00004 -0.00001 0.00006 -0.00005 -0.00182 -0.00174 -0.00196 -0.00035 -0.00038 -0.00044 -0.00016 -0.00068 0.00038 -0.00014 0.00009 -0.00017 -0.00045 -0.00072 0.00309 0.00306 0.00293 0.00371 0.00369 0.00356 0.00017 0.00012 0.00074 0.00069 -0.00144 -0.00134 -0.00169 -0.00209 -0.00198 -0.00234 -0.00011 0.00009 -0.00006 0.00014 0.00143 0.00147 0.00128 0.00137 0.00140 0.00122 -0.00012 -0.00015 -0.00002 -0.00018 -0.00021 -0.00008 0.00020 0.00017 0.00030 0.00001 0.00031 -0.00019 0.00011 0.00001 -0.00005 0.00006 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00006 -0.00005 -0.00004 0.00006 0.00000 0.00001 -0.00009 0.00009 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00010 -0.00004 0.00000 0.00004 0.00005 -0.00006 0.00001 0.00000 0.00011 0.00002 -0.00001 -0.00005 -0.00007 0.00002 -0.00002 -0.00013 0.00005 0.00000 0.00007 0.00003 0.00002 0.00008 -0.00006 -0.00005 -0.00003 -0.00045 -0.00052 -0.00050 0.00059 0.00065 0.00064 0.00014 -0.00006 -0.00018 -0.00038 -0.00011 -0.00011 0.00021 0.00022 0.00101 0.00096 0.00100 0.00064 0.00059 0.00063 -0.00011 -0.00012 0.00011 0.00009 -0.00006 -0.00015 -0.00005 -0.00031 -0.00039 -0.00029 0.00004 -0.00005 0.00005 -0.00004 -0.00011 0.00002 -0.00010 -0.00013 0.00000 -0.00012 0.00018 0.00016 0.00004 0.00023 0.00021 0.00009 0.00013 0.00011 -0.00001 0.00005 0.00004 0.00014 0.00013 -0.00041 0.00004 -0.00015 0.00004 0.00010 0.00007 -0.00008 0.00001 0.00005 0.00001 0.00010 0.00019 -0.00002 -0.00008 -0.00007 0.00002 0.00001 0.00004 0.00002 0.00003 0.00004 0.00004 -0.00003 0.00006 0.00018 0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00007 0.00003 0.00001 -0.00004 0.00012 -0.00003 -0.00020 -0.00007 -0.00014 0.00032 0.00002 -0.00004 0.00002 0.00001 -0.00011 0.00010 0.00014 0.00015 0.00021 -0.00018 -0.00033 0.00002 -0.00016 0.00009 -0.00001 0.00007 0.00012 -0.00010 0.00012 -0.00010 0.00012 -0.00007 0.00002 -0.00008 -0.00227 -0.00226 -0.00246 0.00024 0.00027 0.00020 -0.00003 -0.00074 0.00019 -0.00052 -0.00002 -0.00028 -0.00024 -0.00050 0.00410 0.00402 0.00393 0.00435 0.00428 0.00419 0.00006 -0.00001 0.00085 0.00078 -0.00151 -0.00149 -0.00174 -0.00240 -0.00238 -0.00263 -0.00008 0.00004 -0.00001 0.00011 0.00132 0.00149 0.00118 0.00124 0.00141 0.00110 0.00006 0.00001 0.00002 0.00005 0.00001 0.00001 0.00033 0.00028 0.00029 0.00006 0.00035 -0.00005 0.00024 2.80456 1.87324 2.78098 1.87071 2.65568 2.64625 2.77249 2.66668 2.84684 2.72717 2.84119 2.91297 2.09034 2.08737 2.63929 2.05721 2.05721 2.09987 2.08679 2.09850 2.10135 2.08220 2.08616 2.08996 1.87921 1.91454 1.90709 2.19493 2.17891 1.87527 2.13544 2.27141 1.87605 2.20463 2.20241 1.97045 1.94566 1.91891 1.88451 1.88253 1.85716 1.87672 2.20007 2.20639 1.88949 2.11163 2.28206 1.96940 1.92159 1.79923 1.92809 1.95581 1.88442 1.85535 1.94531 1.93684 1.91368 1.92465 1.88821 1.90323 1.93662 1.94834 1.88783 1.89272 1.89365 0.73376 -1.42927 2.84708 -3.05514 -0.97071 1.13507 -0.01786 -3.11450 -3.08989 0.09666 0.01420 -3.12530 3.08701 -0.05249 -2.94594 -0.86828 1.24633 0.27569 2.35334 -1.81523 0.01451 -3.14145 3.10642 -0.04954 1.54519 -0.57972 -2.63494 -1.54029 2.61798 0.56276 -0.00600 3.13245 -3.13325 0.00520 -2.17079 -0.01135 2.09068 0.95382 3.11326 -1.06789 -3.10185 1.07637 -1.00098 -0.94281 -3.04777 1.15806 1.05762 -1.04734 -3.12469 -0.00492 3.13430 3.13983 -0.00414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000014 0.007957 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.309520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 9 23 10 24 4 8 11 5 6 7 9 10 12 13 8 14 15 16 17 18 19 20 21 22 1.4843 0.9913 1.4717 0.9899 1.4053 1.4003 1.4672 1.4111 1.5065 1.4432 1.5034 1.5414 1.1062 1.1046 1.3967 1.0886 1.0886 1.1112 1.1043 1.1105 1.112 1.1018 1.104 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 10 4 4 8 3 3 5 4 4 7 4 4 4 10 10 12 5 5 8 3 3 7 1 1 1 5 5 16 2 2 2 6 6 18 3 3 3 20 20 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 23 24 8 11 11 5 6 6 7 9 9 10 12 13 12 13 13 8 14 14 7 15 15 5 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 107.6602 109.6943 109.2693 125.7614 124.8407 107.4471 122.3516 130.1383 107.488 126.3157 126.1907 112.8916 111.4801 109.9571 107.9783 107.8688 106.3889 107.5268 126.0574 126.4155 108.2592 120.9937 130.7469 112.83 110.0904 103.0764 110.4818 112.0783 107.9679 106.313 111.4533 110.9735 109.6418 110.2675 108.1923 109.0405 110.9659 111.6248 108.1689 108.4438 108.5028 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 23 23 23 24 24 24 8 8 11 11 4 4 11 11 4 4 4 8 8 8 3 3 6 6 3 3 3 5 5 5 4 4 9 9 4 4 4 7 7 7 4 4 4 12 12 12 13 13 13 5 5 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 10 10 10 4 4 4 4 8 8 8 8 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 5 16 17 6 18 19 5 6 5 6 7 15 7 15 20 21 22 20 21 22 7 9 7 9 10 12 13 10 12 13 8 14 8 14 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 3 15 3 42.1716 -81.7616 163.2667 -175.0601 -55.6328 65.0236 -1.0217 -178.4052 -177.0486 5.5679 0.8148 -179.0505 176.8867 -2.9786 -169.0246 -49.9796 71.1842 15.5462 134.5912 -104.245 0.8277 -179.9915 177.9361 -2.8831 88.6195 -33.1301 -150.8713 -88.1147 150.1356 32.3944 -0.3394 179.4741 -179.5215 0.292 -124.4528 -0.7356 119.7198 54.579 178.2962 -61.2484 -177.7264 61.6708 -57.3527 -54.0222 -174.625 66.3515 60.5783 -60.0245 -179.0479 -0.2855 179.5621 179.9019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 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3.784020 0.000000 4.396169 5.863308 1.400297 2.287880 2.290729 3.725269 1.396685 0.000000 1.484328 5.027146 3.731875 2.600878 1.503439 3.273727 2.627796 3.748168 0.000000 5.299012 1.471709 3.393037 2.540030 3.489108 1.541380 4.582427 4.520264 3.937675 0.000000 6.004150 4.709338 1.467179 2.556805 3.693846 3.072255 3.682445 2.541829 5.100198 3.745191 0.000000 5.231820 2.574574 2.741603 2.171040 3.479713 1.106167 4.423092 4.071379 4.252655 2.156848 2.744845 0.000000 3.953758 2.627260 3.403892 2.150716 2.855169 1.104631 4.183506 4.409669 2.995703 2.154284 4.056341 1.770127 0.000000 3.161473 6.932436 3.320297 3.353325 2.262120 4.802971 1.088617 2.222839 2.990287 5.549647 4.690171 5.484610 5.095737 0.000000 5.327311 6.739558 2.171613 3.314351 3.362283 4.680866 2.262900 1.088627 4.787894 5.417285 2.812701 4.885123 5.427522 2.753976 0.000000 2.138008 4.272580 4.073542 2.729707 2.159671 2.843436 3.520726 4.431386 1.111184 3.422042 5.276585 3.838799 2.282835 4.041248 5.513009 0.000000 2.040670 5.474019 4.345594 3.328581 2.174348 4.015266 2.988910 4.199452 1.104270 4.333396 5.738559 5.067081 3.830316 3.108999 5.173086 1.791980 0.000000 4.886816 2.143484 3.826440 2.809899 3.320644 2.181672 4.473460 4.700535 3.449546 1.110467 4.481976 3.079260 2.485775 5.307208 5.653819 2.933131 3.607748 0.000000 5.958012 2.138671 3.186570 2.786607 3.830149 2.190836 4.636815 4.312011 4.565394 1.111965 3.282101 2.541347 3.085291 5.619622 5.056183 4.261554 4.871219 1.800175 0.000000 6.674595 5.688979 2.102719 3.424679 4.349777 4.127008 3.987095 2.645438 5.827468 4.677795 1.101832 3.844184 5.118068 4.863442 2.471875 6.145556 6.372678 5.339401 4.061316 0.000000 6.485354 3.999021 2.128487 2.837612 4.112476 2.910340 4.338258 3.336804 5.397502 3.165866 1.103964 2.535958 3.984499 5.377535 3.687654 5.409788 5.957663 4.010611 2.510155 1.786436 0.000000 6.213121 4.932441 2.138138 2.978166 4.150422 3.260798 4.237708 3.180173 5.474180 4.200952 1.105928 2.631664 4.086608 5.234666 3.435153 5.559950 6.263302 5.045090 3.928982 1.791130 1.793523 0.000000 0.991258 6.325709 4.372708 3.513088 2.545860 4.257886 3.134174 4.192868 2.019543 5.393783 5.659827 4.921959 3.808660 3.257806 5.084055 2.528533 2.852340 5.180519 6.041060 6.340637 6.242791 5.713159 0.000000 6.948926 0.989918 5.343356 4.540881 5.450115 3.288484 6.600829 6.527018 5.626271 2.031699 5.401919 3.515997 3.515653 7.539998 7.376838 4.872798 5.915210 2.395802 2.446248 6.304797 4.584525 5.729350 7.091702 0.000000 1.2236554 0.8139080 0.5255674 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4073 LenP2D= 14281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.39D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.890403212246 -516.931020143717 -0.040616931471 -517.108319846132 -0.177299702415 -517.127358736070 -0.019038889938 -517.134991371857 -0.007632635787 -517.136164311487 -0.001172939630 -517.136173715541 -0.000009404054 -517.136176203758 -0.000002488217 -517.136272965367 -0.000096761609 -517.136273074758 -0.000000109391 -517.136273124728 -0.000000049970 -517.136273176765 -0.000000052037 -517.136273179913 -0.000000003148 -517.136273179927 -0.000000000015 -517.136273179935 -0.000000000008 -517.136273180 15 5.155828039770e+02 -2.472630535276e+03 8.075388962767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 2818572288 MDV= 2775097713 LenX= 2775097713 LenY= 2775078776 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17938547e+00 -1.31242719e+00 -5.80885752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024514775 0.025512758 0.016346263 0.017689629 0.009559005 0.023600270 0.003553753 -0.018971127 0.000966901 0.017195736 0.004517552 0.005850976 -0.009237293 0.008981996 -0.015320018 0.012177549 0.008111652 0.001576064 -0.018858458 0.002664852 -0.006780417 -0.014067120 -0.017106213 -0.003103950 0.006709983 -0.003808979 -0.013958684 -0.014118474 -0.003904398 -0.002286189 -0.000389778 0.001791270 0.001284777 0.004405346 -0.005373951 0.002489896 0.000851928 0.006573639 -0.000812454 -0.004676420 0.002603625 -0.001503166 -0.001998796 -0.004042782 -0.000321962 0.010701630 0.002162549 -0.007198463 -0.005503400 0.002449365 -0.000502990 -0.011794130 0.002865996 -0.007219986 -0.005819060 -0.012489700 -0.005325401 -0.001040838 -0.004608101 -0.000147802 0.009473739 -0.004056391 -0.000530700 0.006993883 -0.004978066 0.007142774 0.007413230 -0.002309932 0.013787719 0.014852134 0.003855380 -0.008033457 0.025512758 0.009710427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -517.152966556627 -517.153005169987 -0.000038613360 -517.153004675991 0.000000493996 -517.153005477836 -0.000000801845 -517.153005478257 -0.000000000421 -517.153005486047 -0.000000007789 -517.153005486197 -0.000000000151 -517.153005486210 -0.000000000013 -517.153005486218 -0.000000000008 -517.153005486 9 5.146619157501e+02 -2.443144206761e+03 7.934219254446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 2818572288 MDV= 2775097713 LenX= 2775097713 LenY= 2775078776 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763208 -18.741633 -14.047457 -9.950617 -9.943964 -9.935102 -9.926996 -9.917033 -9.907504 -9.889819 -9.882067 -0.928458 -0.906145 -0.898625 -0.735985 -0.713519 -0.654165 -0.635249 -0.593444 -0.561611 -0.513434 -0.484946 -0.473798 -0.444247 -0.425757 -0.417182 -0.414771 -0.390392 -0.384974 -0.372633 -0.362045 -0.351909 -0.344272 -0.324582 -0.319878 -0.309984 -0.283362 -0.266781 -0.223071 -0.212777 -0.193879 -0.180459 -0.005401 0.020913 0.033793 0.067484 0.076324 0.079195 0.096932 0.105913 0.115814 0.120277 0.128741 0.138212 0.146012 0.151697 0.160730 0.166416 0.184384 0.186868 0.192738 0.201321 0.209525 0.225799 0.230707 0.246055 0.257682 0.270709 0.295671 0.303695 0.314604 0.326769 0.340290 0.346249 0.349714 0.366438 0.368243 0.377518 0.383254 0.404824 0.412279 0.427805 0.436607 0.448784 0.476199 0.490949 0.508030 0.526384 0.564036 0.594831 0.636379 0.652879 0.664912 0.678141 0.708021 0.736159 0.771347 0.778322 0.831183 0.848783 0.865926 0.878202 0.892673 0.913450 0.949059 0.967357 0.967642 0.991500 1.031836 1.040897 1.053432 1.079339 1.103230 1.105545 1.128027 1.148609 1.162800 1.204279 1.211010 1.278536 1.349991 1.402645 1.474674 1.631299 1.640004 22.365121 22.492245 22.530453 22.548341 22.609699 22.646307 22.681942 22.772117 31.500955 41.473632 41.493506 29.119202 29.119210 22.046045 15.960423 15.957543 15.959311 15.956211 15.956449 15.956245 15.954734 15.955168 2.546610 2.443222 1.927235 1.590069 1.495853 1.653547 1.671343 1.651666 1.531926 1.416998 1.473679 1.357713 1.559778 1.055486 1.109213 1.521228 1.210866 1.343391 1.320470 1.380641 1.410484 1.405188 1.352039 1.283511 1.388270 2.032120 2.098464 2.163610 1.858112 1.827829 1.309854 1.739131 1.501424 1.393612 1.158908 1.361068 1.425793 1.285474 1.223920 1.240415 1.538080 1.433551 1.203646 1.299795 1.203061 1.406858 1.522426 1.204816 1.271116 1.552537 1.291245 1.319628 1.615497 1.409391 1.516199 1.259250 1.460924 1.855400 1.755827 1.689567 1.460039 1.408973 1.896246 1.707282 1.722808 1.781319 1.851076 2.270437 2.054824 1.718002 2.080918 2.154314 1.663868 2.046664 1.851237 2.025767 2.721025 2.771667 2.363855 2.958647 2.399467 2.410751 2.263846 2.467384 2.283249 2.597100 2.699144 2.729672 3.069798 3.135022 3.228287 2.823116 2.807073 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1.15921 0.83106 0.83032 0.69130 0.99217 0.97376 1.11438 0.10623 0.06703 0.38449 1.17434 0.81411 0.74709 0.36593 0.92081 0.79022 0.86273 -0.06025 -0.06879 0.20063 1.17432 0.81406 0.74395 0.43993 0.88484 0.89632 0.83392 -0.04811 -0.10174 0.23777 1.17422 0.81420 0.72234 0.65778 0.86805 0.94308 0.88327 0.08840 0.23107 0.12621 1.17433 0.81417 0.74476 0.52204 0.93018 0.88374 0.81956 0.21071 0.00707 0.26341 1.17435 0.81428 0.75640 0.44371 0.78980 0.96039 0.85083 0.05458 0.14881 0.25280 1.17438 0.81417 0.73855 0.67052 0.83604 0.88188 0.87856 0.13895 0.13409 0.17957 1.17447 0.81423 0.74798 0.60239 0.73063 0.93193 0.90108 0.04247 0.22624 0.14241 1.17423 0.81442 0.73514 0.70525 0.90209 0.84666 0.94888 0.16017 0.13944 0.21022 0.51140 0.25228 0.51019 0.24840 0.51247 0.22230 0.51362 0.24144 0.51630 0.29546 0.51501 0.26535 0.51478 0.27775 0.51633 0.29248 0.51124 0.25534 0.51151 0.25072 0.51040 0.24708 0.48909 0.17569 0.48943 0.16436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C H H H H H H H H H H H H H -0.445124 -0.450873 -0.149950 0.253190 0.124743 -0.508610 -0.369966 -0.245957 -0.446696 -0.313839 -0.636483 0.236325 0.241414 0.265232 0.244937 0.188242 0.219636 0.207463 0.191189 0.233416 0.237764 0.242520 0.335222 0.346207 0.00000 9.69487259e-01 -1.45247557e+00 -2.93544276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4642 -3.6918 -0.7461 4.5009 -70.3521 -66.1111 -63.0065 5.3367 -7.3114 -3.0172 -3.8622 0.3787 3.4834 5.3367 -7.3114 -3.0172 4.9614 -56.4408 8.5669 18.9917 -20.2265 -31.5822 3.2642 10.1484 0.7961 -9.0794 -1400.4030 -1093.6464 -174.9767 122.5894 -108.5793 137.7831 8.4422 7.9656 27.7720 -474.0924 -225.9821 -193.0697 -14.6333 10.0535 1.9512 0 -517.1530055 4.85E-9 3.169E-5 -2.871438,0.2815912,2.5898468,3.9677023,-5.4358597,-2.2432499 C01 [X(C8H13N1O2)] 0.9694873 -1.4524756 -0.2935443 @ 0.000089073 -0.000016230 -0.000067305 -0.000019397 -0.000033291 0.000027801 0.000018466 -0.000062457 0.000060364 0.000021238 0.000040355 -0.000036067 -0.000013451 -0.000028665 -0.000018872 0.000008225 0.000021189 0.000099197 0.000024192 -0.000024624 0.000004736 -0.000055507 0.000038631 -0.000010356 -0.000081937 0.000082051 0.000068547 0.000021319 0.000008906 -0.000030157 -0.000028569 0.000043106 -0.000039584 -0.000004376 -0.000014293 -0.000015840 -0.000009095 -0.000003960 -0.000029796 -0.000005329 0.000011757 0.000006027 0.000007466 -0.000004552 0.000001314 0.000022921 -0.000009322 -0.000009048 -0.000004698 -0.000015743 -0.000009544 0.000007253 -0.000005906 -0.000013452 0.000006191 -0.000006558 -0.000004171 -0.000000551 -0.000009392 -0.000002901 0.000006350 0.000000553 0.000009527 0.000000188 -0.000009692 0.000013479 -0.000013046 -0.000011160 0.000014555 0.000003075 0.000009296 -0.000018457 142.09109999999998 AuxInfo=1/0/N:11,7,6,8,10,9,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3/rA:24OONC3C3CC3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3s7;s1s5;s2s6;s3;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000152834 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,7,6,8,10,9,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3/rA:24OONC3C3CC3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3s7;s1s5;s2s6;s3;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2486.inp" -scrdir="/scratch/" chk=000152834-Freq.chk nprocshared=12 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 000152834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000044 0.023877 0.008857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.9073797912 136 316 136 42 42 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,7,6,8,10,9,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3/rA:24OONC3C3CC3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3s7;s1s5;s2s6;s3;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.284075 0.000000 4.627430 4.629117 0.000000 3.663623 3.780725 1.405271 0.000000 2.489029 4.775649 2.270513 1.411140 0.000000 4.400692 2.411665 2.551440 1.506457 2.646032 0.000000 3.158292 5.955618 2.266520 2.301729 1.443152 3.784020 0.000000 4.396169 5.863308 1.400297 2.287880 2.290729 3.725269 1.396686 0.000000 1.484327 5.027146 3.731875 2.600878 1.503439 3.273727 2.627796 3.748168 0.000000 5.299011 1.471709 3.393037 2.540030 3.489108 1.541380 4.582427 4.520264 3.937675 0.000000 6.004149 4.709338 1.467179 2.556806 3.693845 3.072255 3.682445 2.541829 5.100198 3.745190 0.000000 5.231819 2.574574 2.741603 2.171039 3.479712 1.106167 4.423092 4.071379 4.252654 2.156848 2.744845 0.000000 3.953758 2.627259 3.403892 2.150716 2.855169 1.104631 4.183506 4.409669 2.995703 2.154284 4.056341 1.770126 0.000000 3.161472 6.932436 3.320297 3.353325 2.262120 4.802970 1.088617 2.222839 2.990286 5.549646 4.690171 5.484610 5.095737 0.000000 5.327311 6.739558 2.171613 3.314351 3.362283 4.680866 2.262900 1.088627 4.787893 5.417285 2.812701 4.885123 5.427522 2.753976 0.000000 2.138008 4.272580 4.073542 2.729707 2.159671 2.843436 3.520727 4.431387 1.111185 3.422042 5.276585 3.838799 2.282835 4.041248 5.513009 0.000000 2.040670 5.474019 4.345594 3.328581 2.174348 4.015265 2.988910 4.199452 1.104270 4.333396 5.738558 5.067080 3.830316 3.108998 5.173086 1.791980 0.000000 4.886815 2.143484 3.826441 2.809899 3.320645 2.181672 4.473461 4.700536 3.449546 1.110468 4.481977 3.079261 2.485775 5.307208 5.653820 2.933131 3.607748 0.000000 5.958011 2.138671 3.186571 2.786608 3.830149 2.190837 4.636816 4.312011 4.565395 1.111965 3.282101 2.541348 3.085291 5.619622 5.056184 4.261554 4.871219 1.800175 0.000000 6.674595 5.688979 2.102719 3.424679 4.349777 4.127008 3.987095 2.645438 5.827468 4.677795 1.101833 3.844184 5.118068 4.863442 2.471876 6.145556 6.372677 5.339402 4.061316 0.000000 6.485353 3.999022 2.128487 2.837613 4.112476 2.910341 4.338258 3.336804 5.397502 3.165866 1.103963 2.535959 3.984499 5.377535 3.687653 5.409788 5.957663 4.010612 2.510156 1.786435 0.000000 6.213121 4.932441 2.138138 2.978167 4.150421 3.260798 4.237708 3.180173 5.474180 4.200952 1.105928 2.631665 4.086607 5.234666 3.435153 5.559950 6.263302 5.045091 3.928983 1.791130 1.793523 0.000000 0.991258 6.325709 4.372708 3.513088 2.545861 4.257886 3.134175 4.192869 2.019543 5.393783 5.659827 4.921958 3.808660 3.257807 5.084055 2.528534 2.852340 5.180519 6.041060 6.340637 6.242791 5.713159 0.000000 6.948925 0.989917 5.343355 4.540881 5.450115 3.288483 6.600829 6.527017 5.626270 2.031699 5.401918 3.515997 3.515653 7.539998 7.376838 4.872798 5.915209 2.395802 2.446248 6.304796 4.584525 5.729349 7.091702 0.000000 C8H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,7,6,8,10,9,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3/rA:24OONC3C3CC3C3CCCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3s7;s1s5;s2s6;s3;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2236555 0.8139081 0.5255675 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= 4278 NPrTT= 21591 LenC2= 4073 LenP2D= 14281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.39D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.929853162643 -516.957281336220 -0.027428173577 -517.122861605840 -0.165580269620 -517.144293665140 -0.021432059299 -517.151568783825 -0.007275118686 -517.153044835538 -0.001476051713 -517.153055410852 -0.000010575314 -517.153059574109 -0.000004163257 -517.153013860302 0.000045713807 -517.153013957022 -0.000000096719 -517.153014045263 -0.000000088241 -517.153014105319 -0.000000060056 -517.153014109596 -0.000000004277 -517.153014109652 -0.000000000056 -517.153014109683 -0.000000000031 -517.153014109683 0.000000000000 -517.153014110 16 5.146618011194e+02 -2.443143907432e+03 7.934217124115e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760956. IVT= 76762 IEndB= 76762 NGot= 2818572288 MDV= 2775096941 LenX= 2775096941 LenY= 2775078004 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691284. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.56D+02 6.66D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 4.12D+01 1.52D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 1.26D-01 5.03D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 2.66D-05 4.83D-04. 36 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 2.28D-09 8.30D-06. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 2.60D-13 6.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.830 -0.866 109.838 -6.353 0.815 70.119 192.443 -7.137 186.508 -20.446 -0.734 115.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT637.400S 2017-08-30T16:08:31.000+02:00 -18.76322 -18.74163 -14.04746 -9.95062 -9.94397 -9.93510 -9.92700 -9.91704 -9.90751 -9.88982 -9.88207 -0.92846 -0.90615 -0.89863 -0.73599 -0.71352 -0.65417 -0.63525 -0.59345 -0.56161 -0.51343 -0.48495 -0.47380 -0.44425 -0.42576 -0.41719 -0.41477 -0.39040 -0.38498 -0.37264 -0.36205 -0.35191 -0.34427 -0.32458 -0.31989 -0.30999 -0.28337 -0.26678 -0.22308 -0.21278 -0.19388 -0.18046 -0.00540 0.02091 0.03379 0.06748 0.07632 0.07918 0.09693 0.10590 0.11579 0.12028 0.12873 0.13821 0.14601 0.15168 0.16072 0.16641 0.18438 0.18684 0.19273 0.20131 0.20952 0.22578 0.23068 0.24605 0.25766 0.27069 0.29565 0.30366 0.31457 0.32671 0.34027 0.34624 0.34969 0.36645 0.36823 0.37750 0.38324 0.40482 0.41228 0.42779 0.43656 0.44878 0.47619 0.49091 0.50799 0.52639 0.56404 0.59483 0.63639 0.65290 0.66492 0.67813 0.70805 0.73615 0.77135 0.77832 0.83116 0.84878 0.86593 0.87819 0.89267 0.91345 0.94906 0.96735 0.96765 0.99150 1.03184 1.04089 1.05343 1.07933 1.10322 1.10554 1.12802 1.14861 1.16279 1.20426 1.21099 1.27853 1.34999 1.40264 1.47465 1.63129 1.64000 22.36512 22.49224 22.53045 22.54834 22.60970 22.64630 22.68194 22.77211 31.50095 41.47363 41.49351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C H H H H H H H H H H H H H -0.445129 -0.450848 -0.149893 0.252954 0.124958 -0.508396 -0.370048 -0.245907 -0.446683 -0.314039 -0.636572 0.236298 0.241352 0.265267 0.244898 0.188226 0.219636 0.207498 0.191225 0.233445 0.237784 0.242534 0.335225 0.346214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.109903 -0.104634 -0.149893 0.252954 0.124958 -0.030745 -0.104781 -0.001009 -0.038821 0.084685 0.077190 0.00000 -1.27553930e+00 1.18430144e+00 -3.26101949e-01 1.15829982e+02 -8.65708416e-01 1.09837611e+02 -6.35257762e+00 8.14699201e-01 7.01191931e+01 -10.4808 -3.9689 -2.2451 -0.0009 -0.0007 -0.0006 45.8084 51.2606 85.5939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5611 51.2520 85.5465 91.2475 116.6702 125.6676 202.1936 241.6716 266.0247 292.1985 305.7506 330.0804 344.2758 395.7219 476.8345 592.1310 643.3896 670.7157 717.1438 721.2459 775.5680 803.8039 848.9653 916.6110 954.5178 969.2075 974.9789 995.8736 1021.2376 1076.2589 1099.0811 1115.0822 1150.1783 1181.5295 1197.6758 1208.7081 1231.3079 1278.5699 1286.4879 1310.3240 1351.8861 1373.9347 1378.8268 1401.6036 1428.2013 1454.7906 1463.7517 1473.1297 1480.3152 1484.2372 1493.7448 1496.3522 1569.7555 2937.1463 2951.8964 2983.4051 2991.3081 3005.5685 3045.1475 3064.8322 3066.6645 3105.7073 3208.6849 3234.8653 3554.4448 3571.6347 3.5381 3.5425 2.4695 3.1739 1.1440 3.7100 3.3315 2.0762 1.1196 2.2527 3.1770 1.5962 3.5117 4.3974 2.8956 3.5883 4.4071 3.8712 1.5578 2.6371 3.9731 1.3183 1.3198 5.7899 1.8787 1.9545 6.4728 2.6672 1.5949 1.3054 1.8353 1.3176 1.3182 1.2897 1.8156 1.2407 1.5683 1.2191 1.2184 1.4351 3.5652 2.7724 1.6388 1.3965 1.5114 2.9200 1.1784 1.0634 1.0879 1.1077 1.8096 1.4021 7.0130 1.0563 1.0685 1.0364 1.1048 1.0612 1.0939 1.1016 1.1002 1.0999 1.0901 1.1070 1.0660 1.0665 0.0043 0.0055 0.0106 0.0156 0.0092 0.0345 0.0802 0.0714 0.0467 0.1133 0.1750 0.1025 0.2452 0.4057 0.3879 0.7413 1.0749 1.0261 0.4720 0.8083 1.4080 0.5019 0.5605 2.8661 1.0085 1.0817 3.6252 1.5585 0.9800 0.8909 1.3062 0.9653 1.0274 1.0608 1.5344 1.0679 1.4009 1.1742 1.1880 1.4517 3.8389 3.0834 1.8357 1.6164 1.8164 3.6411 1.4876 1.3597 1.4045 1.4377 2.3790 1.8497 10.1817 5.3690 5.4854 5.4349 5.8243 5.6483 5.9762 6.0965 6.0962 6.2507 6.6128 6.8253 7.9354 8.0159 1.2061 2.5354 7.4430 1.6820 1.4053 0.7856 5.8419 15.7338 125.2975 12.7930 21.8953 146.5845 13.0815 6.4322 2.0479 1.9140 0.3815 8.1125 68.3971 11.2280 22.8090 1.3164 6.2836 108.7546 13.7521 1.0727 86.4147 23.4891 8.4447 12.3027 3.7769 4.0693 17.5918 16.1023 6.1348 26.4389 19.6305 15.1020 16.0950 8.9595 28.8375 12.2109 19.9868 2.1979 5.5172 2.1676 14.1327 4.8959 14.6679 15.1888 40.0805 6.2791 5.2321 57.0149 71.2686 61.1141 38.1150 31.9243 30.9246 24.0537 29.1955 15.2893 0.6871 3.3484 4.1904 3.2694 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 0.08 0.09 -0.12 0.19 0.02 -0.03 -0.09 -0.03 0.03 -0.09 -0.03 0.06 -0.03 -0.02 0.05 -0.12 -0.04 0.01 0.01 -0.01 -0.05 -0.03 -0.02 0.15 0.00 0.00 -0.11 0.14 0.00 -0.07 -0.14 0.00 0.15 -0.23 0.14 0.07 -0.22 -0.24 0.01 0.06 0.00 -0.10 -0.01 -0.02 0.17 -0.06 -0.06 0.24 0.02 0.02 -0.25 0.19 -0.15 -0.07 0.25 0.16 -0.14 -0.13 -0.03 -0.07 -0.20 0.06 -0.01 -0.12 0.01 0.03 0.08 0.08 -0.22 0.33 0.04 -0.22 -0.07 0.23 0.07 -0.07 0.05 0.01 0.01 0.00 0.04 0.01 -0.05 0.03 0.04 -0.11 0.07 -0.03 -0.02 0.00 0.06 -0.10 -0.01 0.04 -0.04 0.03 0.04 -0.14 0.00 0.02 0.01 0.02 -0.02 0.09 0.10 -0.08 0.05 0.11 -0.06 -0.09 -0.01 0.09 -0.14 -0.03 0.05 -0.01 -0.07 0.01 -0.46 0.35 0.15 -0.08 -0.02 0.10 -0.08 -0.08 0.05 0.10 -0.02 0.00 0.10 0.00 -0.02 0.13 0.08 -0.05 0.10 -0.46 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