Gaussian 09 GINC-KIMIK2125 CBGUSER 000006865 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,8,9,11,6,7,4,10,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s7;s6s10;s8s9;s6;s7;s8;s9;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31357.inp" -scrdir="/scratch/" chk=000006865.chk nprocshared=8 mem=31GB #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 000006865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 0 2 0 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 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 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 10 21 5 19 20 4 5 6 7 8 9 11 13 10 14 12 15 12 16 11 17 18 1.3611 0.9727 1.4165 1.0084 1.0122 1.4152 1.4044 1.4043 1.4044 1.4044 1.3952 1.3952 1.0857 1.3951 1.0886 1.3952 1.088 1.3918 1.0872 1.3918 1.0868 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|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 10 5 5 19 4 4 5 3 3 7 2 2 3 3 3 11 4 4 10 4 4 12 5 5 12 1 1 7 6 6 10 8 8 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 19 20 20 5 6 6 7 8 8 3 9 9 11 13 13 10 14 14 12 15 15 12 16 16 7 11 11 10 17 17 9 18 18 108.9214 122.3344 119.078 118.5874 119.277 119.2741 121.4489 119.273 119.2768 121.4502 121.5825 117.7395 120.678 120.6814 122.691 116.6276 120.6874 120.1847 119.1278 120.6786 120.5446 118.7767 120.0435 120.8345 119.122 119.9698 119.9921 120.0381 120.0461 119.2569 120.697 120.0461 119.9346 120.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 20 20 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 13 13 4 4 14 14 4 4 15 15 5 5 16 16 1 1 7 7 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 7 11 3 9 3 9 7 8 7 8 2 9 2 9 11 13 11 13 10 14 10 14 12 15 12 15 12 16 12 16 10 17 10 17 1 11 1 11 9 18 9 18 8 18 8 18 6 17 6 17 -179.9906 -0.0248 0.1233 -179.9042 179.9657 -0.0617 -179.9906 0.0092 -0.0045 179.9953 179.9721 0.0003 -0.0137 -179.9855 -0.0049 -179.9954 179.9809 -0.0096 0.0094 179.9986 -179.9904 -0.0013 -0.0143 179.9952 179.9856 -0.0049 -179.9778 0.0183 -0.0049 179.9911 0.0096 -179.9876 -179.9994 0.0034 179.9611 -0.0048 -0.0282 -179.9941 0.0097 -179.9924 -179.9996 -0.0017 0.0 -179.998 -179.9961 0.0059 -179.9706 0.0266 -0.0047 179.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3901 LenP2D= 14046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.43D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01473 0.01473 0.01896 0.01983 0.01997 0.02001 0.02083 0.02088 0.02091 0.02092 0.02094 0.02161 0.02166 0.02168 0.02172 0.02180 0.02183 0.02206 0.13168 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16117 0.16835 0.21193 0.22110 0.23273 0.23444 0.24761 0.24948 0.24988 0.26391 0.34990 0.35034 0.35080 0.35153 0.35274 0.35361 0.38550 0.40038 0.41487 0.42226 0.43801 0.44101 0.45488 0.45617 0.45779 0.46046 0.46223 0.46567 0.47046 0.47740 0.52295 0.53027 RFO step: Lambda=-1.69638625D-06. 1 2 0.00056740 0.00000021 0.00000019 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66045 1.86914 2.63735 1.91524 1.91919 2.74627 2.74452 2.70541 2.70491 2.70961 2.66516 2.63918 2.07180 2.63604 2.06862 2.63985 2.06950 2.68827 2.07284 2.70389 2.07494 2.07146 1.93406 2.13229 2.09165 2.05925 2.07704 2.06153 2.14462 2.08086 2.09146 2.11086 2.10773 2.09317 2.08229 2.12617 2.10629 2.05073 2.10880 2.09369 2.08070 2.08984 2.08239 2.11095 2.10848 2.08542 2.08928 2.05503 2.12514 2.10301 2.08600 2.09988 2.09731 2.11727 2.09224 2.07368 3.14152 -0.00014 0.00116 -3.14054 3.14135 -0.00035 3.14152 -0.00009 -0.00008 3.14150 3.14159 0.00010 0.00000 -3.14148 0.00006 -3.14140 -3.14153 0.00019 0.00003 -3.14157 -3.14155 0.00003 0.00001 -3.14157 3.14159 0.00001 -3.14152 0.00009 -0.00004 3.14157 0.00000 -3.14155 3.14147 -0.00009 3.14157 0.00003 -0.00001 -3.14154 0.00006 -3.14158 -3.14154 0.00000 -0.00004 -3.14159 3.14153 -0.00001 -3.14158 -0.00002 -0.00006 3.14150 0.00055 -0.00011 0.00028 0.00009 -0.00006 -0.00029 -0.00011 -0.00024 -0.00001 0.00008 -0.00007 0.00023 -0.00003 0.00001 -0.00004 0.00004 -0.00003 0.00010 -0.00005 -0.00015 -0.00011 -0.00007 -0.00009 0.00007 0.00000 -0.00007 0.00003 0.00022 -0.00025 0.00001 0.00009 -0.00010 -0.00001 0.00003 -0.00002 -0.00018 0.00011 0.00008 -0.00012 0.00007 0.00005 -0.00005 0.00002 0.00003 0.00006 0.00005 -0.00011 0.00003 -0.00011 0.00008 -0.00001 -0.00006 0.00007 -0.00011 0.00012 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 0.00048 0.00009 -0.00015 -0.00004 0.00001 -0.00021 0.00028 -0.00002 0.00000 0.00004 -0.00016 -0.00010 0.00000 -0.00012 -0.00004 -0.00019 -0.00004 -0.00007 -0.00001 -0.00011 -0.00008 0.00000 -0.00021 -0.00006 0.00029 -0.00023 0.00000 -0.00005 0.00006 -0.00003 0.00008 -0.00005 0.00005 0.00011 -0.00016 0.00019 -0.00023 0.00004 -0.00003 -0.00003 0.00005 -0.00008 -0.00022 0.00031 0.00012 -0.00006 -0.00006 0.00001 -0.00017 0.00016 -0.00025 0.00031 -0.00007 0.00005 0.00023 -0.00028 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00102 -0.00022 0.00065 0.00024 -0.00012 -0.00065 -0.00033 -0.00054 0.00000 0.00023 -0.00008 0.00055 -0.00006 0.00004 -0.00008 0.00017 -0.00006 0.00031 -0.00012 -0.00020 -0.00029 -0.00019 -0.00066 0.00043 -0.00007 -0.00036 0.00004 0.00095 -0.00099 -0.00002 0.00035 -0.00033 -0.00012 0.00025 -0.00013 -0.00089 0.00052 0.00038 -0.00057 0.00036 0.00020 -0.00019 0.00009 0.00010 0.00033 0.00033 -0.00066 -0.00002 -0.00040 0.00043 0.00010 -0.00050 0.00039 -0.00040 0.00053 -0.00014 0.00000 0.00004 -0.00021 -0.00016 0.00008 0.00014 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00149 -0.00013 0.00049 0.00020 -0.00011 -0.00086 -0.00005 -0.00056 -0.00001 0.00027 -0.00024 0.00045 -0.00006 -0.00008 -0.00012 -0.00002 -0.00010 0.00024 -0.00013 -0.00031 -0.00037 -0.00019 -0.00086 0.00037 0.00022 -0.00060 0.00004 0.00089 -0.00093 -0.00005 0.00043 -0.00038 -0.00007 0.00036 -0.00029 -0.00070 0.00029 0.00041 -0.00059 0.00034 0.00026 -0.00027 -0.00013 0.00040 0.00045 0.00027 -0.00072 -0.00002 -0.00057 0.00059 -0.00014 -0.00018 0.00033 -0.00035 0.00076 -0.00041 0.00000 0.00004 -0.00024 -0.00019 0.00010 0.00015 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 2.66195 1.86901 2.63784 1.91544 1.91908 2.74541 2.74447 2.70484 2.70490 2.70988 2.66492 2.63963 2.07174 2.63596 2.06850 2.63984 2.06940 2.68852 2.07271 2.70358 2.07458 2.07127 1.93319 2.13266 2.09188 2.05865 2.07708 2.06242 2.14369 2.08082 2.09188 2.11048 2.10766 2.09353 2.08199 2.12547 2.10658 2.05114 2.10821 2.09402 2.08095 2.08957 2.08226 2.11135 2.10893 2.08569 2.08856 2.05501 2.12457 2.10360 2.08585 2.09970 2.09764 2.11692 2.09300 2.07327 3.14152 -0.00010 0.00093 -3.14073 3.14145 -0.00020 3.14152 -0.00009 -0.00007 3.14150 -3.14155 0.00010 0.00004 -3.14149 0.00006 -3.14142 -3.14153 0.00017 0.00002 -3.14158 -3.14155 0.00004 0.00002 -3.14157 3.14159 0.00000 -3.14157 0.00005 -0.00003 3.14159 -0.00001 -3.14156 3.14148 -0.00008 -3.14158 0.00004 0.00002 -3.14155 0.00005 -3.14159 -3.14155 0.00000 -0.00004 -3.14159 3.14152 -0.00003 3.14158 -0.00005 -0.00004 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000554 0.000096 0.001845 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533322e-06 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 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 10 21 5 19 20 4 5 6 7 8 9 11 13 10 14 12 15 12 16 11 17 18 1.4079 0.9891 1.3956 1.0135 1.0156 1.4533 1.4523 1.4316 1.4314 1.4339 1.4103 1.3966 1.0964 1.3949 1.0947 1.3969 1.0951 1.4226 1.0969 1.4308 1.098 1.0962 -DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 5 5 19 4 4 5 3 3 7 2 2 3 3 3 11 4 4 10 4 4 12 5 5 12 1 1 7 6 6 10 8 8 9 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 19 20 20 5 6 6 7 8 8 3 9 9 11 13 13 10 14 14 12 15 15 12 16 16 7 11 11 10 17 17 9 18 18 110.8133 122.171 119.8429 117.9861 119.0055 118.1168 122.8776 119.2247 119.8316 120.9437 120.7641 119.9296 119.3063 121.8206 120.6814 117.4979 120.8253 119.9596 119.2152 119.739 119.3124 120.9486 120.8072 119.4859 119.7069 117.7447 121.7616 120.4937 119.5188 120.3143 120.1669 121.3104 119.8766 118.813 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 21 21 19 19 20 20 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 13 13 4 4 14 14 4 4 15 15 5 5 16 16 1 1 7 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 7 11 3 9 3 9 7 8 7 8 2 9 2 9 11 13 11 13 10 14 10 14 12 15 12 15 12 16 12 16 10 17 10 17 1 11 1 11 9 18 9 18 8 18 8 18 6 17 6 179.9957 -0.0078 0.0666 -179.9397 179.9863 -0.0199 179.9956 -0.005 -0.0047 179.9947 -180.0003 0.0059 0.0 -179.9938 0.0036 -179.989 -179.9967 0.0107 0.002 -179.9989 -179.9974 0.0018 0.0004 -179.999 179.9998 0.0004 -179.9961 0.0049 -0.0023 179.9987 0.0003 -179.9978 179.9931 -0.0049 -180.0015 0.002 -0.0007 -179.9972 0.0034 -179.9993 -179.9973 0.0 -0.0025 -179.9998 179.9965 -0.0008 180.0005 -0.0014 -0.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,8,9,11,6,7,4,10,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s7;s6s10;s8s9;s6;s7;s8;s9;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.439794 0.000000 4.169716 2.462251 0.000000 3.672997 3.743770 1.415246 0.000000 5.574034 1.416534 1.404398 2.432946 0.000000 3.656826 2.878988 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13223 0.85949 0.94721 0.88097 1.01513 1.15426 1.31607 0.23379 0.34936 0.52424 1.15902 0.83142 0.80871 0.76004 0.97357 0.95057 1.22951 0.21819 0.20315 0.57850 1.17417 0.81380 0.75092 0.39706 0.91922 0.92968 0.83581 -0.08045 -0.20459 0.21763 1.17429 0.81377 0.76123 0.37726 0.93935 0.93176 0.77290 -0.13247 -0.33240 0.19897 1.17438 0.81390 0.76723 0.31531 0.95053 0.84201 0.78547 -0.14883 -0.02224 0.18563 1.17433 0.81400 0.75138 0.51472 0.92669 0.93858 0.76731 0.08803 0.11957 0.25222 1.17425 0.81401 0.74358 0.56347 0.91911 0.93476 0.80596 0.14246 0.24033 0.25713 1.17428 0.81407 0.74550 0.53243 0.91842 0.92999 0.80440 0.13321 0.17717 0.26773 1.17424 0.81414 0.74270 0.52334 0.92325 0.91861 0.82753 0.15036 0.10907 0.27578 1.17437 0.81399 0.77761 0.26086 0.78847 0.96864 0.81497 -0.01957 -0.11390 0.19259 1.17427 0.81408 0.74294 0.54184 0.93518 0.91194 0.81530 0.19428 0.08894 0.27917 1.17438 0.81411 0.75578 0.50651 0.93940 0.93382 0.75005 0.05839 0.05116 0.24511 0.52484 0.27684 0.51472 0.22524 0.51999 0.24066 0.51975 0.26147 0.51943 0.26033 0.52128 0.25225 0.50092 0.19221 0.49770 0.19569 0.49437 0.15275 0.6478 3.5187 0.0030 3.5779 -57.1327 -57.4356 -76.3978 -3.7285 0.0071 0.0099 6.5227 6.2198 -12.7425 -3.7285 0.0071 0.0099 6.4892 12.1657 0.0023 9.9278 43.8273 0.0025 -5.8214 -2.3357 0.0293 0.0313 -1501.2492 -654.8968 -82.9259 -97.3691 0.0309 29.4846 0.0807 0.0015 -0.0025 -364.9412 -345.1444 -164.9986 0.0180 0.0550 0.3890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,8,9,11,6,7,4,10,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s7;s6s10;s8s9;s6;s7;s8;s9;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.569786 0.000000 4.264024 2.476009 0.000000 3.725048 3.787342 1.453262 0.000000 5.715578 1.395625 1.452340 2.503622 0.000000 3.741532 2.943372 1.431640 2.474382 2.533039 0.000000 2.399242 4.963711 2.488379 1.431376 3.808654 2.826834 0.000000 4.891808 4.266301 2.498220 1.433865 2.870893 3.788854 2.493085 0.000000 6.491966 2.429185 2.470534 2.847646 1.410340 3.800117 4.278968 2.457771 0.000000 1.407851 5.182330 2.856573 2.457835 4.308522 2.442730 1.394933 3.769333 5.128346 0.000000 2.479929 4.339785 2.471538 2.854474 3.811976 1.396594 2.453318 4.288333 4.941689 1.430837 0.000000 6.142007 3.734972 2.850150 2.448397 2.463299 4.280752 3.761967 1.396950 1.422573 4.906225 5.124557 0.000000 4.613221 2.645325 2.203039 3.479904 2.793219 1.096351 3.922554 4.693300 4.191331 3.423198 2.136910 4.956293 0.000000 2.600912 5.934259 3.483776 2.193649 4.693383 3.921378 1.094666 2.729868 4.923763 2.152846 3.440854 4.119683 5.016865 0.000000 4.994097 5.361408 3.487237 2.189245 3.966023 4.661304 2.719726 1.095130 3.453866 4.109815 4.919946 2.173540 5.638903 2.497204 0.000000 7.576563 2.658796 3.466374 3.944423 2.171438 4.697478 5.375782 3.442939 1.096900 6.202884 5.925271 2.184829 4.912072 6.001472 4.349686 0.000000 2.734924 4.995809 3.464821 3.952466 4.699785 2.168901 3.444801 5.386330 5.922182 2.198163 1.098012 6.198005 2.457135 4.341508 5.999864 6.857201 0.000000 7.051392 4.601972 3.946172 3.444606 3.444210 5.376914 4.652213 2.163014 2.174487 5.883866 6.195934 1.096168 6.036066 4.827059 2.506204 2.494470 7.276744 0.000000 6.381171 1.013500 2.706399 4.145140 2.116887 2.640152 5.115312 4.892705 3.360202 5.056067 3.987402 4.573027 1.995748 6.161025 5.975303 3.671112 4.450209 5.509680 0.000000 7.563206 1.015593 3.394450 4.596223 2.095196 3.958880 5.858887 4.841037 2.626946 6.168037 5.355192 4.043420 3.612152 6.780514 5.919793 2.416874 5.999496 4.731829 1.739146 0.000000 0.989106 6.846618 4.723415 4.441859 6.162007 3.915201 3.234746 5.709550 7.087074 1.987451 2.529387 6.889077 4.607991 3.570613 5.907165 8.147269 2.360693 7.849119 6.513923 7.859156 0.000000 1.8736324 0.7061880 0.5128794 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3895 LenP2D= 13959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.74D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.547935807726 -515.627590962268 -0.079655154542 -515.732847654606 -0.105256692337 -515.744329014399 -0.011481359794 -515.763476217057 -0.019147202658 -515.764843478937 -0.001367261880 -515.764927519387 -0.000084040450 -515.764945098645 -0.000017579258 -515.764946290645 -0.000001192000 -515.764899106294 0.000047184352 -515.764899198409 -0.000000092115 -515.764899210762 -0.000000012353 -515.764899238171 -0.000000027409 -515.764899240544 -0.000000002373 -515.764899240617 -0.000000000073 -515.764899240642 -0.000000000025 -515.764899240641 0.000000000001 -515.764899241 17 5.139387428087e+02 -2.489685270966e+03 8.161006334071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.54859943e-01 1.38437210e+00 1.16334132e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025103557 -0.019827601 0.000009160 -0.005996926 -0.014151270 0.000021383 -0.004232758 0.013633282 -0.000001134 -0.004002583 -0.008402012 0.000026084 0.037596226 0.030735346 -0.000034436 -0.020085901 0.008196916 0.000000757 -0.020354417 -0.004849159 0.000004963 0.014135436 -0.021257190 -0.000013621 0.011531325 0.007496392 0.000001683 0.021090926 -0.019003300 -0.000034818 0.016808315 0.026317777 0.000018404 -0.010482526 -0.015587426 0.000009555 0.003851301 0.005329516 -0.000004604 -0.001580316 -0.003853720 -0.000002428 -0.004242538 -0.004082446 0.000000187 0.005645550 0.003679630 -0.000000287 -0.006022900 0.005724134 0.000000596 0.004158802 -0.004684312 -0.000000446 -0.002115111 0.003765084 0.000003085 0.002349881 0.000964542 -0.000001058 -0.012948229 0.009855815 -0.000003025 0.037596226 0.011498906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.775454344477 -515.775470009146 -0.000015664669 -515.775468357053 0.000001652092 -515.775474779568 -0.000006422515 -515.775474992795 -0.000000213227 -515.775475027870 -0.000000035074 -515.775475029923 -0.000000002053 -515.775475030110 -0.000000000187 -515.775475030128 -0.000000000019 -515.775475030134 -0.000000000006 -515.775475030 10 5.131813314004e+02 -2.468896877834e+03 8.061956320715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789123 -14.008468 -9.963566 -9.948683 -9.912919 -9.911005 -9.910117 -9.909213 -9.896289 -9.894062 -9.889501 -9.883697 -0.966337 -0.842126 -0.778807 -0.733462 -0.688344 -0.664999 -0.641917 -0.568474 -0.561688 -0.535569 -0.503079 -0.486979 -0.453621 -0.442880 -0.427921 -0.398621 -0.381993 -0.373466 -0.364698 -0.359829 -0.340379 -0.332809 -0.311168 -0.300859 -0.288245 -0.279107 -0.264932 -0.219185 -0.195767 -0.158317 -0.057490 -0.028261 0.010035 0.033614 0.048545 0.062248 0.090516 0.101644 0.125345 0.136891 0.145631 0.154031 0.156953 0.164430 0.187596 0.204133 0.217841 0.229183 0.231532 0.254972 0.258059 0.269946 0.274880 0.299283 0.302015 0.315529 0.329041 0.341599 0.350797 0.356902 0.364417 0.368332 0.372838 0.381802 0.395874 0.402305 0.407070 0.411227 0.415815 0.421223 0.433251 0.438717 0.448080 0.459458 0.480757 0.497165 0.506087 0.531249 0.546451 0.579151 0.581556 0.617974 0.627361 0.639401 0.668899 0.688976 0.703640 0.717060 0.736102 0.761768 0.794850 0.816435 0.846457 0.874584 0.901424 0.938206 0.950911 0.978405 0.979507 1.007821 1.036205 1.056644 1.071276 1.105363 1.158036 1.162355 1.193835 1.231763 1.264921 1.327695 1.410268 1.421602 1.464751 1.719771 22.251798 22.472461 22.560592 22.577601 22.623165 22.675480 22.701000 22.730990 22.769551 22.798381 31.494758 41.521343 29.117023 22.046953 15.957017 15.956682 15.954699 15.954306 15.954715 15.953634 15.955986 15.953219 15.954989 15.954554 2.581245 1.831508 1.572218 1.563248 1.665054 1.698802 1.682448 1.501833 1.645098 1.433730 1.653393 1.276988 1.421962 1.468615 1.419466 1.390363 1.258005 1.497140 1.430430 1.106839 1.460385 1.321831 1.797129 1.627030 1.660063 1.434626 1.179946 1.228979 1.629872 1.438644 1.436830 1.561598 1.518922 1.471477 1.339159 1.728611 1.199237 1.438149 1.237534 1.276034 1.810178 1.218921 1.688146 1.467036 1.729004 1.364181 1.587864 1.142433 1.160447 1.030869 1.469552 1.278359 1.324360 1.379575 1.315763 1.451455 1.952618 1.730871 1.471465 1.784026 1.735387 1.430693 1.492973 1.968913 1.741975 2.119146 1.534511 1.989472 2.150653 1.505271 2.604979 1.577279 2.276927 2.011087 2.042619 2.188454 1.547892 1.914900 2.379702 1.564092 2.682167 2.569411 2.496846 2.750297 2.715057 2.799608 2.619734 2.766825 2.466165 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85944 0.94856 0.89872 0.98869 1.14612 1.31864 0.24258 0.36645 0.53497 1.15901 0.83143 0.80946 0.75491 0.97586 0.95596 1.22648 0.22060 0.19660 0.56804 1.17427 0.81388 0.74501 0.47076 0.89565 0.90935 0.82468 -0.08065 -0.20670 0.22829 1.17438 0.81383 0.75702 0.44490 0.92203 0.91423 0.76126 -0.11893 -0.33496 0.20706 1.17442 0.81396 0.76604 0.33277 0.93320 0.84614 0.77882 -0.14290 -0.02871 0.19049 1.17437 0.81404 0.75097 0.52450 0.91955 0.92833 0.76701 0.07323 0.11423 0.25814 1.17429 0.81402 0.74448 0.57277 0.91029 0.93289 0.79932 0.14740 0.22350 0.25898 1.17432 0.81410 0.74563 0.54515 0.91240 0.91992 0.80051 0.13750 0.16915 0.27126 1.17429 0.81419 0.74085 0.54151 0.91322 0.90232 0.82765 0.14538 0.10717 0.28474 1.17446 0.81402 0.77447 0.31713 0.76723 0.95193 0.80928 -0.01977 -0.09594 0.20232 1.17432 0.81413 0.74274 0.54779 0.92684 0.89882 0.80863 0.16126 0.08634 0.27870 1.17442 0.81414 0.75551 0.51879 0.93416 0.92115 0.74715 0.04962 0.05175 0.24760 0.52024 0.28729 0.51136 0.23015 0.51608 0.24612 0.51541 0.27317 0.51390 0.26900 0.51690 0.26443 0.49777 0.19223 0.49545 0.19580 0.48580 0.16193 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.436478 -0.698350 0.225464 0.459173 0.335772 -0.324369 -0.577960 -0.489932 -0.451316 0.304872 -0.439572 -0.214286 0.192468 0.258493 0.237794 0.211424 0.217099 0.218668 0.310000 0.308756 0.352278 0.00000 3.17752509e-01 1.43890631e+00 8.60463328e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8076 3.6573 0.0022 3.7454 -56.2595 -57.0003 -77.0678 -3.0006 0.0044 0.0068 7.1831 6.4422 -13.6253 -3.0006 0.0044 0.0068 2.2424 12.9218 0.0117 12.3531 46.4073 0.0159 -5.8396 -2.3164 0.0210 0.0163 -1512.1629 -671.7004 -84.3748 -98.5409 0.0079 30.8105 0.0435 -0.0069 -0.0153 -376.9489 -358.4250 -170.0056 0.0280 0.0392 -0.4188 0 -515.775475 6.687E-9 2.055E-4 5.3404286,4.7896223,-10.1300509,-2.2308891,0.003266,0.0050476 C01 [X(C10H9N1O1)] 0.3177525 1.4389063 0.0008605 @ -0.000641713 -0.000069602 0.000001736 0.000115237 0.000145984 0.000008855 -0.000430569 -0.000345733 0.000001441 0.000178104 0.000473104 0.000001836 -0.000132549 -0.000220378 -0.000005651 0.000597006 0.000201909 -0.000001419 -0.000021018 -0.000211173 -0.000000268 -0.000070186 -0.000105575 -0.000000557 -0.000091694 0.000256535 -0.000000260 0.000738190 0.000275344 -0.000002375 -0.000468631 -0.000236030 0.000001085 0.000130754 -0.000253382 0.000000713 -0.000031803 -0.000028748 0.000000723 0.000008677 0.000030537 -0.000000113 0.000016069 0.000029641 0.000000084 -0.000033524 -0.000069963 0.000000039 0.000111868 -0.000053414 -0.000000141 0.000005789 0.000102267 -0.000000071 -0.000010989 0.000119456 -0.000003275 -0.000069253 0.000037164 -0.000001903 0.000100233 -0.000077944 -0.000000479 150.11309999999997 AuxInfo=1/0/N:12,8,9,11,6,7,4,10,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s7;s6s10;s8s9;s6;s7;s8;s9;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000006865 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,8,9,11,6,7,4,10,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s7;s6s10;s8s9;s6;s7;s8;s9;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10247.inp" -scrdir="/scratch/" chk=000006865-Freq.chk nprocshared=8 mem=31GB #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 000006865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 0 2 0 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 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| 0.000722 0.000197 0.002430 0.000845 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.972190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.7444461884 138 324 138 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 21 21 21 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 0 150.11309999999997 AuxInfo=1/0/N:12,8,9,11,6,7,4,10,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s7;s6s10;s8s9;s6;s7;s8;s9;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.569786 0.000000 4.264024 2.476009 0.000000 3.725048 3.787342 1.453261 0.000000 5.715578 1.395625 1.452339 2.503622 0.000000 3.741532 2.943372 1.431639 2.474381 2.533038 0.000000 2.399242 4.963712 2.488379 1.431376 3.808654 2.826834 0.000000 4.891809 4.266300 2.498220 1.433865 2.870893 3.788854 2.493085 0.000000 6.491967 2.429186 2.470534 2.847646 1.410340 3.800117 4.278969 2.457771 0.000000 1.407851 5.182330 2.856573 2.457834 4.308522 2.442730 1.394933 3.769333 5.128347 0.000000 2.479929 4.339785 2.471538 2.854473 3.811976 1.396594 2.453318 4.288332 4.941689 1.430837 0.000000 6.142007 3.734972 2.850150 2.448397 2.463299 4.280751 3.761967 1.396950 1.422573 4.906225 5.124556 0.000000 4.613220 2.645325 2.203039 3.479903 2.793220 1.096351 3.922554 4.693300 4.191331 3.423198 2.136909 4.956293 0.000000 2.600912 5.934259 3.483776 2.193649 4.693383 3.921377 1.094666 2.729868 4.923763 2.152846 3.440854 4.119683 5.016865 0.000000 4.994096 5.361408 3.487236 2.189246 3.966023 4.661303 2.719725 1.095130 3.453866 4.109814 4.919946 2.173540 5.638903 2.497204 0.000000 7.576564 2.658796 3.466375 3.944424 2.171439 4.697478 5.375783 3.442940 1.096900 6.202884 5.925271 2.184830 4.912072 6.001473 4.349687 0.000000 2.734924 4.995809 3.464821 3.952465 4.699785 2.168901 3.444801 5.386330 5.922182 2.198163 1.098012 6.198005 2.457135 4.341508 5.999864 6.857201 0.000000 7.051392 4.601971 3.946172 3.444606 3.444210 5.376913 4.652213 2.163013 2.174486 5.883865 6.195934 1.096167 6.036066 4.827059 2.506204 2.494470 7.276743 0.000000 6.381171 1.013501 2.706400 4.145140 2.116888 2.640151 5.115312 4.892705 3.360203 5.056067 3.987401 4.573028 1.995748 6.161025 5.975303 3.671112 4.450208 5.509680 0.000000 7.563206 1.015594 3.394451 4.596224 2.095197 3.958880 5.858888 4.841038 2.626947 6.168038 5.355192 4.043421 3.612153 6.780514 5.919793 2.416874 5.999497 4.731829 1.739147 0.000000 0.989105 6.846618 4.723415 4.441858 6.162007 3.915201 3.234746 5.709550 7.087075 1.987451 2.529388 6.889077 4.607991 3.570613 5.907165 8.147270 2.360693 7.849118 6.513923 7.859157 0.000000 C10H9NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,8,9,11,6,7,4,10,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s7;s6s10;s8s9;s6;s7;s8;s9;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8736326 0.7061880 0.5128794 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3895 LenP2D= 13959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.74D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.571628930812 -515.646296746741 -0.074667815929 -515.742528726743 -0.096231980002 -515.757018782569 -0.014490055827 -515.773840682287 -0.016821899717 -515.775307088434 -0.001466406147 -515.775390231861 -0.000083143427 -515.775405733733 -0.000015501871 -515.775406963859 -0.000001230127 -515.775445372579 -0.000038408720 -515.775445528388 -0.000000155809 -515.775445521124 0.000000007264 -515.775445573789 -0.000000052665 -515.775445577154 -0.000000003365 -515.775445577202 -0.000000000048 -515.775445577237 -0.000000000035 -515.775445577231 0.000000000006 -515.775445577 17 5.131815427970e+02 -2.468897362140e+03 8.061959275774e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 4160749568 MDV= 4114673249 LenX= 4114673249 LenY= 4114653764 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 5.61D+02 1.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 9.05D+01 1.29D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 6.50D-01 8.91D-02. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 3.10D-04 1.91D-03. 47 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 3.53D-08 3.18D-05. 9 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 3.08D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.27D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.220 -7.560 137.752 0.000 0.004 47.687 393.977 -13.483 314.636 -0.002 0.006 69.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.700S 2017-04-14T10:11:43.000+02:00 -18.78912 -14.00847 -9.96356 -9.94868 -9.91291 -9.91100 -9.91011 -9.90920 -9.89628 -9.89405 -9.88950 -9.88369 -0.96633 -0.84212 -0.77880 -0.73346 -0.68834 -0.66500 -0.64191 -0.56847 -0.56168 -0.53557 -0.50308 -0.48698 -0.45362 -0.44288 -0.42792 -0.39862 -0.38199 -0.37346 -0.36469 -0.35982 -0.34038 -0.33280 -0.31116 -0.30086 -0.28824 -0.27910 -0.26493 -0.21918 -0.19577 -0.15832 -0.05749 -0.02826 0.01004 0.03362 0.04855 0.06225 0.09052 0.10165 0.12536 0.13690 0.14564 0.15404 0.15696 0.16444 0.18760 0.20414 0.21785 0.22921 0.23155 0.25497 0.25810 0.27001 0.27488 0.29930 0.30207 0.31554 0.32905 0.34162 0.35081 0.35692 0.36445 0.36833 0.37288 0.38182 0.39588 0.40230 0.40708 0.41125 0.41584 0.42125 0.43325 0.43874 0.44811 0.45948 0.48077 0.49717 0.50609 0.53124 0.54646 0.57914 0.58155 0.61796 0.62736 0.63941 0.66890 0.68897 0.70364 0.71705 0.73610 0.76176 0.79485 0.81643 0.84644 0.87459 0.90143 0.93821 0.95092 0.97842 0.97953 1.00783 1.03621 1.05664 1.07129 1.10536 1.15805 1.16237 1.19384 1.23179 1.26493 1.32773 1.41027 1.42160 1.46475 1.71978 22.25180 22.47247 22.56060 22.57761 22.62317 22.67549 22.70101 22.73100 22.76956 22.79839 31.49476 41.52135 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 O N C C C C C C C C C C H H H H H H H H H -0.436488 -0.698385 0.225510 0.459164 0.335786 -0.324412 -0.577906 -0.489894 -0.451307 0.304891 -0.439618 -0.214282 0.192452 0.258478 0.237788 0.211417 0.217102 0.218662 0.310005 0.308765 0.352274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.084214 -0.079615 0.225510 0.459164 0.335786 -0.131961 -0.319428 -0.252106 -0.239891 0.304891 -0.222517 0.004380 0.00000 3.67928908e-01 1.42694825e+00 8.61747003e-04 1.83219656e+02 -7.56018566e+00 1.37752144e+02 2.11667075e-04 3.76905573e-03 4.76865283e+01 -15.7840 -5.8749 -0.0010 -0.0009 -0.0004 7.5417 87.6691 128.2204 246.7732 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 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 87.6487 128.2170 246.7731 248.5462 267.1917 298.9711 312.6030 350.9135 385.7417 431.5438 449.4557 459.9270 493.2059 508.1228 574.4226 608.0125 640.8961 687.4370 714.4955 744.8492 770.4267 807.1570 838.2878 852.9357 899.8881 909.5042 938.4092 964.9860 987.8050 1086.3075 1106.1340 1147.2019 1166.1248 1180.4519 1195.9442 1256.5155 1270.6814 1315.6513 1387.5916 1411.6003 1416.9455 1458.9948 1472.7179 1530.2771 1594.5689 1604.6674 1643.4758 1647.1147 3106.8806 3116.9132 3132.5655 3133.8632 3154.6345 3157.0852 3578.5517 3584.3996 3717.9752 3.2278 3.8842 3.6296 4.5594 1.2967 5.1183 1.0922 4.8940 1.2202 2.3817 5.2142 3.8173 4.8345 3.0299 6.6660 4.5368 2.5647 5.4378 6.1976 1.6307 1.3269 2.8475 5.1021 1.4536 1.6890 1.3816 3.4786 1.3405 2.0665 2.3554 1.6902 1.3436 1.2842 1.3381 1.4657 2.2031 1.8993 1.8425 3.3536 2.6642 6.2660 3.5227 2.8693 4.3646 5.8239 5.7523 1.3239 4.5682 1.0857 1.0863 1.0955 1.0916 1.0972 1.0943 1.0454 1.0661 1.1029 0.0146 0.0376 0.1302 0.1659 0.0545 0.2695 0.0629 0.3551 0.1070 0.2613 0.6206 0.4758 0.6929 0.4609 1.2959 0.9882 0.6207 1.5140 1.8641 0.5331 0.4640 1.0930 2.1124 0.6230 0.8058 0.6734 1.8049 0.7355 1.1880 1.6377 1.2185 1.0419 1.0289 1.0986 1.2351 2.0493 1.8068 1.8790 3.8044 3.1278 7.4122 4.4180 3.6666 6.0219 8.7247 8.7270 2.1068 7.3020 6.1748 6.2181 6.3338 6.3163 6.4331 6.4262 7.8873 8.0700 8.9828 5.7095 0.0116 4.7561 1.0964 136.1770 7.8771 121.0446 14.7781 162.7095 0.6824 1.4216 0.3014 0.1206 10.4497 1.6544 0.4117 5.2100 10.0867 2.2854 3.8886 127.2572 0.1229 23.7631 17.8551 28.0182 5.9870 51.7644 3.9980 0.1182 20.4889 0.2351 230.8110 2.7294 15.0923 5.7345 31.1461 50.7356 46.6868 6.0388 3.0382 36.2259 113.9924 9.4075 23.4909 112.7051 5.1959 250.6511 101.5659 10.3499 13.2824 29.4609 24.0440 23.9163 11.7593 56.2366 44.3852 18.6111 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 0.00 -0.08 0.00 0.00 -0.44 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.33 0.00 0.00 -0.11 0.00 0.00 0.62 0.00 0.00 0.26 0.00 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 -0.20 0.00 0.00 0.42 0.00 0.00 0.18 0.00 0.00 0.32 0.00 0.00 -0.46 0.00 0.00 0.06 0.00 0.00 0.36 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.20 0.00 0.00 -0.53 0.00 0.00 0.35 0.00 0.00 -0.27 0.00 0.00 -0.28 0.00 0.00 0.01 0.00 0.00 -0.39 0.00 0.00 -0.13 -0.02 0.28 0.00 -0.28 0.07 0.00 -0.01 -0.15 0.00 0.00 -0.15 0.00 -0.05 -0.02 0.00 0.07 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