Gaussian 09 GINC-KIMIK2027 CBGUSER 000215375 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.13139999999987 0 1 AuxInfo=1/0/N:10,11,13,14,18,17,9,12,15,16,8,5,6,7,2,3,4,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1/rA:26OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s5;s9;s9;s7;s10s12;s11s12;s2s5s6;s1s6s8;s1;s8s17;s10;s11;s5;s13;s14;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23079.inp" -scrdir="/scratch/" chk=000215375.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000215375 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R25 R26 R27 1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 17 17 18 16 17 15 7 7 9 15 21 15 16 24 12 16 18 10 11 13 19 14 20 13 14 22 23 18 25 26 1.4269 1.4042 1.2037 1.2217 1.2204 1.4237 1.428 1.0229 1.4338 1.3983 1.0244 1.4707 1.3299 1.4174 1.4169 1.4086 1.3884 1.0884 1.3897 1.0988 1.4066 1.4066 1.0971 1.0978 1.3711 1.0659 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 15 15 15 16 3 3 4 16 5 5 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 2 2 5 1 1 6 1 1 18 8 8 17 1 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 15 21 21 16 24 24 4 12 12 18 10 11 11 13 19 19 14 20 20 13 14 14 12 22 22 12 23 23 5 6 6 6 8 8 18 25 25 17 26 26 103.6173 124.2836 115.9076 119.8087 122.8028 122.2542 114.943 124.6815 117.5515 117.7669 105.344 116.5976 122.8793 120.5231 119.5704 120.9746 119.455 119.5862 120.7996 119.6142 119.4987 119.7422 120.7591 119.7208 120.7939 119.4853 119.8405 120.5818 119.5777 124.6833 123.9524 111.3643 111.5347 112.7603 135.7051 108.8628 113.5614 137.5758 109.4156 119.9664 130.6179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 17 17 16 16 15 15 21 21 9 9 21 21 16 16 24 24 15 15 24 24 3 3 4 4 18 18 16 16 5 5 11 11 5 5 10 10 9 9 19 19 9 9 20 20 7 7 14 14 7 7 13 13 1 1 25 25 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 16 16 17 17 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 12 12 12 12 16 16 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 6 8 18 25 10 11 10 11 2 6 2 6 2 5 2 5 1 8 1 8 13 14 13 14 1 6 17 26 13 19 13 19 14 20 14 20 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 8 26 8 26 179.9999 0.0 0.0007 179.9999 -179.9959 0.0045 0.0029 -179.9967 -0.0024 179.9978 179.9988 -0.0009 -0.0032 179.9965 179.9988 -0.0015 -179.9936 0.0063 0.0046 -179.9955 0.0052 -179.9947 179.9951 -0.0048 -0.0006 179.9995 0.001 180.0 -179.9993 0.0009 0.0003 -179.9994 179.9993 -0.001 -0.0003 179.9994 -0.0001 -179.9998 179.9997 -0.0001 0.0 180.0 -179.9997 0.0003 179.9999 -0.0003 -0.0003 179.9995 -179.9999 0.0002 0.0003 -179.9997 -0.0011 -179.9998 -180.0 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6319 LenP2D= 20942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.47D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00757 0.01245 0.01284 0.01322 0.01349 0.01378 0.01465 0.01629 0.01714 0.01733 0.01775 0.01874 0.01944 0.02033 0.02044 0.02079 0.02091 0.02112 0.02143 0.02147 0.02202 0.02320 0.09486 0.14981 0.15387 0.16000 0.16000 0.16000 0.16004 0.16022 0.16055 0.19953 0.20945 0.22016 0.22732 0.23133 0.24039 0.24758 0.24885 0.24962 0.25000 0.25001 0.25093 0.26075 0.28939 0.33582 0.33946 0.34014 0.35004 0.36137 0.36566 0.37923 0.38744 0.39311 0.40133 0.41270 0.41575 0.42337 0.43217 0.43659 0.43868 0.44101 0.44938 0.45769 0.45994 0.48035 0.48346 0.56855 0.58677 0.70543 0.94903 1.01580 RFO step: Lambda=-3.66926016D-06. 1 2 3 0.00229925 0.00000199 0.00000000 0.00000093 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D54 D55 D56 2.69323 2.69118 2.36594 2.44642 2.44355 2.67348 2.66989 1.93289 2.67944 2.62685 1.93214 2.79005 2.49592 2.68991 2.69475 2.69200 2.64868 2.07337 2.65555 2.06096 2.67029 2.66812 2.06485 2.06567 2.60258 2.04816 2.05248 1.80168 2.22003 2.00198 2.06118 2.19358 2.10250 1.98711 2.16283 2.05903 2.06133 1.82074 2.04098 2.15325 2.08895 2.10716 2.09268 2.08334 2.08665 2.08721 2.10933 2.07766 2.08589 2.11964 2.07268 2.12465 2.08586 2.09130 2.10994 2.08195 2.18295 2.16420 1.93604 1.96356 1.99495 2.32468 1.87809 2.02980 2.37530 1.92933 2.10120 2.25266 -3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 -3.14153 0.00007 0.00006 -3.14153 0.00010 -3.14150 3.14152 -0.00008 0.00001 3.14159 -0.00002 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14158 0.00000 -0.00001 3.14159 -3.14158 0.00000 0.00001 3.14159 0.00002 -3.14159 -3.14158 0.00000 -0.00040 0.00010 -0.00023 -0.00017 -0.00022 -0.00009 0.00015 -0.00008 0.00013 0.00001 -0.00012 -0.00044 0.00037 -0.00018 0.00014 -0.00005 -0.00003 0.00002 -0.00009 0.00000 0.00028 0.00042 0.00004 0.00001 0.00018 0.00009 0.00010 -0.00013 -0.00033 0.00010 0.00023 -0.00006 0.00014 -0.00007 -0.00016 0.00008 0.00008 0.00001 0.00017 -0.00022 0.00005 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00019 0.00017 -0.00036 0.00018 -0.00006 -0.00012 0.00019 -0.00006 -0.00013 -0.00024 0.00013 0.00011 -0.00010 0.00012 -0.00003 0.00018 -0.00024 0.00006 -0.00019 0.00005 0.00014 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00018 -0.00024 -0.00020 -0.00034 -0.00036 0.00008 0.00000 0.00007 -0.00016 0.00016 0.00006 -0.00119 0.00007 0.00001 -0.00012 -0.00020 -0.00002 -0.00014 -0.00015 0.00011 0.00013 0.00022 -0.00001 -0.00001 -0.00013 -0.00018 -0.00013 0.00043 -0.00097 0.00035 0.00061 -0.00032 0.00028 0.00005 0.00009 0.00000 -0.00009 -0.00024 0.00022 -0.00033 0.00011 -0.00020 0.00005 0.00015 0.00000 -0.00017 0.00016 0.00029 0.00022 -0.00051 0.00037 -0.00002 -0.00035 0.00022 0.00008 -0.00030 -0.00033 0.00037 -0.00004 -0.00009 -0.00015 0.00023 -0.00044 -0.00023 0.00067 0.00040 -0.00025 -0.00016 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 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00112 0.00038 -0.00011 0.00002 -0.00003 0.00004 0.00058 -0.00023 0.00023 0.00000 -0.00031 -0.00119 0.00072 -0.00046 0.00035 0.00010 -0.00011 0.00012 -0.00018 -0.00016 0.00062 0.00095 0.00015 0.00005 0.00044 0.00029 0.00036 -0.00093 -0.00014 -0.00030 0.00044 -0.00015 0.00068 -0.00053 -0.00092 0.00042 0.00050 0.00028 0.00014 -0.00003 -0.00011 -0.00005 0.00023 -0.00018 -0.00011 0.00005 0.00006 0.00070 0.00071 -0.00142 0.00080 -0.00027 -0.00053 0.00089 -0.00026 -0.00063 -0.00039 0.00001 0.00038 -0.00036 0.00062 -0.00025 0.00113 -0.00141 0.00027 -0.00110 0.00031 0.00080 -0.00002 -0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00036 0.00036 -0.00037 -0.00037 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00002 0.00001 -0.00130 0.00014 -0.00031 -0.00031 -0.00039 0.00013 0.00058 -0.00017 0.00007 0.00016 -0.00025 -0.00238 0.00078 -0.00045 0.00023 -0.00010 -0.00013 -0.00003 -0.00034 -0.00005 0.00075 0.00116 0.00014 0.00003 0.00031 0.00011 0.00023 -0.00050 -0.00111 0.00006 0.00105 -0.00047 0.00096 -0.00048 -0.00083 0.00042 0.00041 0.00004 0.00036 -0.00036 0.00000 -0.00025 0.00029 -0.00004 -0.00011 -0.00011 0.00022 0.00100 0.00093 -0.00193 0.00118 -0.00029 -0.00088 0.00111 -0.00018 -0.00093 -0.00072 0.00038 0.00034 -0.00045 0.00047 -0.00002 0.00069 -0.00163 0.00094 -0.00070 0.00006 0.00064 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00034 0.00034 -0.00035 -0.00035 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00001 2.69193 2.69133 2.36563 2.44610 2.44317 2.67361 2.67047 1.93272 2.67951 2.62702 1.93189 2.78768 2.49670 2.68947 2.69498 2.69190 2.64855 2.07334 2.65521 2.06091 2.67104 2.66928 2.06499 2.06570 2.60289 2.04828 2.05271 1.80117 2.21892 2.00204 2.06223 2.19310 2.10346 1.98662 2.16200 2.05945 2.06174 1.82078 2.04134 2.15290 2.08895 2.10691 2.09297 2.08330 2.08654 2.08709 2.10955 2.07866 2.08682 2.11771 2.07385 2.12436 2.08497 2.09241 2.10975 2.08102 2.18223 2.16459 1.93637 1.96311 1.99542 2.32466 1.87878 2.02817 2.37624 1.92863 2.10126 2.25330 3.14158 -0.00001 0.00002 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00001 3.14158 -3.14158 -0.00001 -0.00001 -3.14157 -3.14159 0.00003 -3.14153 0.00007 0.00006 -3.14153 0.00044 -3.14115 3.14116 -0.00042 -0.00001 3.14158 0.00002 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 -0.00003 3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000443 0.000126 0.007104 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.630825e-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 R23 R24 R25 R26 R27 1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 17 17 18 16 17 15 7 7 9 15 21 15 16 24 12 16 18 10 11 13 19 14 20 13 14 22 23 18 25 26 1.4252 1.4241 1.252 1.2946 1.2931 1.4147 1.4128 1.0228 1.4179 1.3901 1.0224 1.4764 1.3208 1.4234 1.426 1.4245 1.4016 1.0972 1.4053 1.0906 1.4131 1.4119 1.0927 1.0931 1.3772 1.0838 1.0861 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A35 A36 A37 A38 A39 A40 A41 16 9 9 15 15 15 16 3 3 4 16 5 5 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 2 2 5 1 1 6 1 1 18 8 8 17 1 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 15 21 21 16 24 24 4 12 12 18 10 11 11 13 19 19 14 20 20 13 14 14 12 22 22 12 23 23 5 6 6 6 8 8 18 25 25 17 26 26 103.2285 127.1985 114.7049 118.0967 125.6827 120.4645 113.8528 123.9207 117.9739 118.1053 104.3207 116.9396 123.3724 119.688 120.7316 119.9019 119.3665 119.556 119.5883 120.8557 119.0413 119.5125 121.4462 118.7556 121.7337 119.5107 119.8225 120.8904 119.287 125.0736 123.9998 110.9267 112.5036 114.302 133.1944 107.6064 116.2989 136.0947 110.5424 120.3898 129.0679 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D54 D55 17 17 16 16 15 15 21 21 9 9 21 21 16 16 24 24 15 15 24 24 3 3 4 4 18 18 16 16 5 5 11 11 5 5 10 10 9 9 19 19 9 9 20 20 7 7 14 14 7 7 13 13 1 1 25 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 16 16 17 17 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 12 12 12 12 16 16 18 18 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 6 8 18 25 10 11 10 11 2 6 2 6 2 5 2 5 1 8 1 8 13 14 13 14 1 6 17 26 13 19 13 19 14 20 14 20 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 8 26 8 180.0005 0.0002 -0.0007 -180.0004 -179.9997 0.0003 0.0005 -179.9996 -0.0005 179.9999 -180.0007 -0.0003 0.0002 -180.0001 -179.9992 0.0005 -179.9962 0.0042 0.0032 -179.9964 0.0056 -179.9946 179.9957 -0.0044 0.0004 180.0 -0.0009 -180.0003 -180.0002 -0.0001 -0.0002 -180.0001 180.0001 0.0002 0.0001 180.0002 0.0004 -180.0001 -179.9997 -0.0002 -0.0001 -179.9997 179.9997 0.0002 179.9994 -0.0001 -0.0005 180.0 -179.9995 0.0 0.0004 -180.0001 0.001 180.0004 180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 240.13139999999987 AuxInfo=1/0/N:10,11,13,14,18,17,9,12,15,16,8,5,6,7,2,3,4,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1/rA:26OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s5;s9;s9;s7;s10s12;s11s12;s2s5s6;s1s6s8;s1;s8s17;s10;s11;s5;s13;s14;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.264200 0.000000 10.993459 7.499189 0.000000 10.814358 6.838246 2.163070 0.000000 4.675094 2.333256 6.322530 6.352484 0.000000 2.335823 2.330756 8.664983 8.502726 2.363608 0.000000 10.285681 6.557315 1.221720 1.220428 5.677794 7.950675 0.000000 2.296266 2.990609 10.439723 9.823461 4.526574 2.527048 9.536481 0.000000 6.058911 2.920854 4.940991 4.943677 1.423741 3.726052 4.255711 5.633096 0.000000 7.029171 4.319050 4.119424 4.723434 2.416812 4.761135 3.758559 6.904442 1.416890 0.000000 6.693401 2.795149 4.724696 4.129218 2.487683 4.402206 3.762685 5.775329 1.408587 2.453361 0.000000 8.821852 5.195322 2.306009 2.307535 4.207306 6.486141 1.470682 8.147752 2.785029 2.417185 2.419692 0.000000 8.360538 5.275976 2.732063 3.573855 3.695734 6.059340 2.485720 8.057213 2.424229 1.388412 2.817467 1.406633 0.000000 8.081768 4.126537 3.575349 2.740710 3.742073 5.782796 2.488761 7.117139 2.418299 2.814348 1.389655 1.406596 2.445592 0.000000 3.700956 1.203678 7.425361 7.114720 1.427969 1.433807 6.630385 3.139158 2.521217 3.765723 2.992783 5.183671 4.939495 4.380815 0.000000 1.426879 2.869067 9.905929 9.558964 3.691682 1.398328 9.114649 1.329886 4.977560 6.107773 5.430793 7.670294 7.366746 6.818254 2.486657 0.000000 1.404203 4.993345 12.123822 11.768727 5.861619 3.501563 11.339715 2.276191 7.187727 8.262298 7.645006 9.894913 9.555187 9.029114 4.711306 2.225134 0.000000 2.257560 4.406865 11.831152 11.240888 5.793241 3.579538 10.944749 1.417427 6.980054 8.201835 7.186193 9.546336 9.401161 8.533028 4.461873 2.185245 1.371090 0.000000 6.896340 4.854057 4.775893 5.680053 2.636494 4.773590 4.628512 7.128765 2.186238 1.088425 3.443432 3.402304 2.144429 3.902768 4.064452 6.168366 8.212773 8.332974 0.000000 6.273232 2.078007 5.692582 4.795877 2.755637 4.116596 4.642990 5.037069 2.185487 3.453235 1.098762 3.415003 3.916225 2.155801 2.693321 4.915493 7.069225 6.453445 4.359351 0.000000 4.601984 3.224333 6.637576 6.965769 1.022920 2.499227 6.157770 4.946502 2.084717 2.528945 3.371648 4.713861 3.914067 4.502863 2.130190 3.897384 5.912075 6.077598 2.300727 3.761627 0.000000 9.179807 6.325882 2.418336 3.901330 4.581276 6.925872 2.690507 9.039049 3.427609 2.165877 3.914369 2.168284 1.097118 3.433570 5.902682 8.272894 10.426235 10.355582 2.485312 5.013093 4.617541 0.000000 8.725775 4.569148 3.908615 2.432565 4.647037 6.493130 2.697379 7.512415 3.420191 3.911936 2.165301 2.169791 3.434832 1.097774 5.061321 7.392849 9.559289 8.925106 5.000321 2.491148 5.485601 4.329974 0.000000 2.387581 3.242656 8.805885 8.889163 2.543321 1.024445 8.214919 3.345374 3.966248 4.743097 4.902331 6.745667 6.111100 6.235460 2.161730 2.052568 3.750532 4.164665 4.521464 4.813868 2.246308 6.860692 7.055363 0.000000 2.074719 6.029630 13.039387 12.764419 6.733704 4.375645 12.295136 3.337464 8.098728 9.101527 8.635540 10.839718 10.425976 10.023776 5.668990 3.206239 1.065883 2.274544 8.962926 8.100018 6.673136 11.254102 10.586479 4.443418 0.000000 3.317342 5.060782 12.556142 11.816576 6.689848 4.572559 11.612840 2.168635 7.795088 9.073022 7.854019 10.254585 10.218046 9.156994 5.307782 3.201156 2.229870 1.079499 9.276091 7.025452 7.054923 11.206408 9.442967 5.219470 2.862420 0.000000 2.0528490 0.1298725 0.1221450 -14.08400 -14.07583 -14.01939 -10.07341 -10.04519 -9.99066 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85925 0.96068 0.88324 0.99388 1.19137 1.23111 0.17896 0.36367 0.46713 1.13244 0.85921 0.97597 0.83142 1.30726 1.06452 1.04686 0.40380 0.18264 0.36657 1.13259 0.85895 0.98088 0.90568 1.18930 1.11266 1.05044 0.32487 0.28137 0.35865 1.13259 0.85894 0.98150 0.90558 1.35108 0.95192 1.04874 0.41843 0.18384 0.35621 1.15912 0.83117 0.81801 0.76090 0.95770 0.97137 1.18978 0.16400 0.16727 0.49929 1.15908 0.83124 0.82024 0.72935 0.94747 0.98096 1.20530 0.13986 0.15859 0.49075 1.15949 0.83052 0.90068 0.55750 1.03101 0.97085 0.98495 0.18244 0.05313 0.29548 1.15984 0.83028 0.89529 0.75897 0.96222 1.04845 0.89188 0.05539 0.16789 0.29596 1.17442 0.81403 0.77143 0.30665 0.81741 0.95841 0.78972 -0.09103 -0.24145 0.19101 1.17430 0.81409 0.74634 0.55084 0.91975 0.92634 0.80211 0.10139 0.13744 0.25978 1.17431 0.81407 0.74981 0.56134 0.95009 0.92437 0.77143 0.03046 0.08185 0.22877 1.17433 0.81400 0.76581 0.35243 0.79193 0.94523 0.86082 -0.04441 -0.24578 0.23050 1.17437 0.81405 0.75535 0.54733 0.94747 0.93338 0.74237 0.11468 0.11004 0.21051 1.17437 0.81399 0.75427 0.57707 0.92764 0.95901 0.73336 0.08677 0.14170 0.21397 1.17442 0.81436 0.79109 0.11098 0.84482 0.87054 0.80075 0.11831 0.04537 0.13760 1.17440 0.81431 0.78972 0.20379 0.79462 0.83827 0.88132 -0.06096 0.12027 0.18765 1.17443 0.81415 0.77641 0.41824 0.82576 0.87152 0.86689 0.08274 0.07542 0.24747 1.17439 0.81424 0.77006 0.45252 0.83143 0.95413 0.82061 0.05691 0.15603 0.24429 0.51754 0.24693 0.49964 0.18590 0.49675 0.20330 0.50597 0.21046 0.50520 0.20936 0.48700 0.18266 0.51598 0.20917 0.51212 0.21644 -6.7363 5.8228 0.0006 8.9040 -122.2838 -96.1952 -104.8373 -1.7886 -0.0005 0.0016 -14.5117 11.5769 2.9348 -1.7886 -0.0005 0.0016 -445.3173 25.0000 0.0218 -4.6934 28.2476 -0.0034 13.2612 -3.0652 0.0120 -0.0028 -9850.4894 -640.3083 -102.5817 194.3751 -0.0094 22.7851 -0.0337 -0.0702 -0.0566 -1716.4983 -1622.5455 -144.7117 -0.0166 -0.0105 -15.4049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.13139999999987 AuxInfo=1/0/N:10,11,13,14,18,17,9,12,15,16,8,5,6,7,2,3,4,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1/rA:26OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s5;s9;s9;s7;s10s12;s11s12;s2s5s6;s1s6s8;s1;s8s17;s10;s11;s5;s13;s14;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.322813 0.000000 11.028423 7.684720 0.000000 10.922132 7.002128 2.283928 0.000000 4.636088 2.365703 6.394031 6.425907 0.000000 2.340940 2.358665 8.718953 8.587000 2.331865 0.000000 10.308292 6.684592 1.294588 1.293073 5.699321 7.970397 0.000000 2.307601 3.012392 10.588976 10.014163 4.490678 2.487999 9.654712 0.000000 6.030911 2.989357 5.025833 5.026632 1.414747 3.702325 4.286580 5.645235 0.000000 6.954241 4.393430 4.172110 4.798681 2.421360 4.720412 3.769749 6.894495 1.426000 0.000000 6.756290 2.899809 4.813760 4.187445 2.499613 4.437702 3.784809 5.881147 1.424547 2.464756 0.000000 8.834040 5.312595 2.376751 2.377111 4.223113 6.497614 1.476433 8.242398 2.810148 2.422163 2.437553 0.000000 8.319827 5.386958 2.771168 3.650589 3.718531 6.047985 2.490404 8.100998 2.457798 1.401621 2.847985 1.413057 0.000000 8.154273 4.252738 3.653844 2.782511 3.763652 5.827407 2.495421 7.256856 2.445200 2.824035 1.405256 1.411908 2.464123 0.000000 3.704710 1.252002 7.534337 7.230905 1.412847 1.417897 6.693033 3.126874 2.532693 3.773729 3.053211 5.237206 4.980299 4.454771 0.000000 1.425196 2.930244 10.007933 9.709761 3.669822 1.390071 9.190917 1.320783 4.983441 6.082957 5.522501 7.731981 7.383701 6.927742 2.498411 0.000000 1.424112 5.058294 12.220411 11.937570 5.844624 3.513471 11.422375 2.301899 7.195123 8.226096 7.750313 9.960704 9.561440 9.155062 4.731330 2.233425 0.000000 2.260830 4.435260 11.969390 11.436209 5.757104 3.551309 11.059462 1.423441 6.987335 8.178070 7.294146 9.636008 9.431098 8.675354 4.454668 2.168112 1.377225 0.000000 6.751966 4.904943 4.827103 5.768820 2.632246 4.693269 4.650431 7.057810 2.190254 1.097179 3.459003 3.417533 2.162551 3.921212 4.043385 6.083314 8.103136 8.239518 0.000000 6.382633 2.181158 5.785378 4.852290 2.751163 4.171668 4.669278 5.184055 2.180141 3.450959 1.090611 3.432542 3.938527 2.176290 2.758535 5.045568 7.222645 6.607335 4.357549 0.000000 4.504603 3.247486 6.676603 7.024465 1.022839 2.437813 6.156872 4.865287 2.063320 2.511686 3.374126 4.708222 3.911076 4.508516 2.098457 3.824797 5.837642 5.989097 2.270288 3.753260 0.000000 9.108017 6.430248 2.426345 3.973717 4.604017 6.900849 2.689574 9.061215 3.458551 2.183926 3.940324 2.170661 1.092671 3.445386 5.934663 8.266651 10.400354 10.358670 2.514528 5.030923 4.616256 0.000000 8.843924 4.706940 3.979147 2.439736 4.670306 6.561577 2.694415 7.704802 3.444508 3.916805 2.178731 2.167565 3.444386 1.093104 5.150953 7.544021 9.739511 9.127169 5.013968 2.525804 5.493228 4.331294 0.000000 2.379805 3.260991 8.774874 8.905332 2.479963 1.022445 8.159208 3.306576 3.889621 4.637662 4.885334 6.686149 6.026705 6.216875 2.127406 2.031547 3.757588 4.135257 4.373852 4.822167 2.144542 6.760755 7.059651 0.000000 2.137879 6.122621 13.148359 12.951233 6.754728 4.432743 12.394223 3.377597 8.135033 9.090879 8.765458 10.924840 10.452198 10.170541 5.723964 3.246530 1.083842 2.285256 8.878439 8.276185 6.639856 11.245860 10.785479 4.505206 0.000000 3.324987 5.090989 12.743427 12.058639 6.667574 4.550612 11.774238 2.184049 7.826071 9.076760 7.989749 10.384230 10.282974 9.337292 5.310923 3.193990 2.227531 1.086126 9.207854 7.206354 6.980485 11.245142 9.690103 5.196806 2.844116 0.000000 2.0493494 0.1274778 0.1200125 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6294 LenP2D= 20854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.74D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -904.109972166632 -904.228363158708 -0.118390992076 -904.380227222877 -0.151864064169 -903.169440221353 1.210787001523 -904.432194780962 -1.262754559609 -904.548444013857 -0.116249232895 -904.552928242989 -0.004484229132 -904.555178837361 -0.002250594372 -904.555299956083 -0.000121118723 -904.555330857441 -0.000030901358 -904.555333524389 -0.000002666948 -904.555323285737 0.000010238652 -904.555323362935 -0.000000077198 -904.555323316601 0.000000046334 -904.555323419711 -0.000000103110 -904.555323462202 -0.000000042491 -904.555323463484 -0.000000001281 -904.555323463610 -0.000000000126 -904.555323463596 0.000000000014 -904.555323463629 -0.000000000033 -904.555323464 20 9.014260181821e+02 -4.473395533073e+03 1.488196590987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65024804e+00 2.29085778e+00 2.29654746e-04 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009106335 0.003726919 0.000000302 0.001739722 -0.068604694 -0.000011024 0.062064066 0.075190470 0.000013433 0.022921754 -0.095019352 -0.000022253 -0.002885122 -0.008210188 -0.000000063 0.002442071 -0.011406523 -0.000002478 -0.068516645 0.016715136 0.000016669 0.014353424 0.003712389 0.000003535 -0.017280749 0.012319836 0.000001409 -0.002994965 -0.001991189 -0.000000339 -0.010337643 -0.014418356 -0.000002315 -0.011432679 0.001057095 -0.000006838 0.014988534 0.007154295 0.000000707 0.012744975 -0.008094333 -0.000002164 -0.004717267 0.077104003 0.000011945 -0.005922370 0.000878725 -0.000000321 -0.003637997 0.000320619 0.000001909 0.005838376 0.002195519 -0.000002370 -0.002724666 0.004672629 0.000000860 0.003672067 0.006191124 0.000001131 -0.000584617 -0.001376275 0.000000084 -0.000913399 -0.002484951 -0.000000653 -0.000190793 0.003058556 0.000000503 0.000248279 -0.002785035 -0.000000822 -0.014543727 0.003095644 -0.000000371 -0.003436965 -0.003002062 -0.000000476 0.095019352 0.021806302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.574027531858 -904.574144112367 -0.000116580509 -904.574118229345 0.000025883022 -904.574149705530 -0.000031476185 -904.574167848555 -0.000018143025 -904.574146018405 0.000021830150 -904.574166638109 -0.000020619704 -904.574168659605 -0.000002021496 -904.574168666719 -0.000000007114 -904.574168668700 -0.000000001981 -904.574168669237 -0.000000000538 -904.574168669280 -0.000000000043 -904.574168669270 0.000000000010 -904.574168669 13 9.006772514812e+02 -4.450821538701e+03 1.477384874304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.860092 -18.795081 -18.794810 -18.771903 -14.206503 -14.089269 -14.083908 -14.022716 -10.075703 -10.048243 -9.997491 -9.979629 -9.974871 -9.953244 -9.946564 -9.946099 -9.941841 -9.933128 -1.103389 -1.060768 -1.006430 -0.947991 -0.915686 -0.898188 -0.870098 -0.818381 -0.749752 -0.715782 -0.715561 -0.666577 -0.621570 -0.606408 -0.593136 -0.560908 -0.552720 -0.541198 -0.520749 -0.504961 -0.485101 -0.464106 -0.456631 -0.454742 -0.451134 -0.427831 -0.422625 -0.420954 -0.416211 -0.411268 -0.393762 -0.382760 -0.371134 -0.368135 -0.339768 -0.324287 -0.303339 -0.293776 -0.267114 -0.261619 -0.259034 -0.252622 -0.239409 -0.236767 -0.233841 -0.219237 -0.134532 -0.074553 -0.070849 -0.045902 -0.021109 -0.012997 0.010329 0.032512 0.049296 0.056992 0.077888 0.086555 0.094907 0.101892 0.116322 0.121924 0.132053 0.136469 0.146184 0.151666 0.157313 0.162579 0.181956 0.206735 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29.116875 29.116987 29.116827 22.046897 22.044762 22.044835 22.046912 15.959786 15.956550 15.957170 15.956485 15.954497 15.955556 15.954374 15.954564 15.954158 15.954170 2.491606 2.351727 2.371601 2.816019 2.268905 2.043206 2.160052 1.628553 1.843884 1.699845 1.841064 1.943062 1.948309 1.481332 1.697054 1.848026 1.796944 1.619156 1.479353 1.696045 2.339241 1.691026 1.676564 1.363943 1.941248 1.384984 1.442557 2.039106 1.612319 1.303411 1.994025 2.006293 1.241154 2.144960 1.425558 1.594751 1.811431 1.714564 1.781894 2.164350 1.834157 2.365425 2.322931 1.670308 2.583943 1.655234 2.449550 2.137030 1.418539 1.927698 1.981458 1.327549 2.224819 2.294712 1.939043 2.155281 1.887314 2.482237 2.021228 1.655962 1.743452 2.136089 1.682225 1.431583 1.833144 2.073632 1.692773 2.118696 1.932675 1.936214 1.723144 1.137245 1.833309 1.598750 1.258659 1.501923 1.778679 2.120493 1.262689 2.087970 1.468027 1.815653 1.370815 1.366707 1.759719 1.849073 1.462286 1.972446 1.431125 1.441058 2.184980 1.514343 2.121259 1.541427 2.100207 2.224859 2.593493 2.471236 1.464243 2.232968 2.365102 2.778134 1.539201 2.141689 2.076100 3.414031 2.277647 2.037505 2.637196 2.353397 2.839494 2.113760 2.898821 2.893270 2.270175 2.147761 2.386419 2.085935 2.584218 2.651078 2.523590 2.423004 2.606663 2.628915 2.426392 2.312616 2.642643 2.582432 3.050894 2.373669 2.592443 2.752523 2.447102 2.723368 2.544300 2.781381 2.542264 2.602398 2.865361 2.884396 2.896793 3.049290 2.823294 2.873274 2.674552 2.745218 2.950060 2.611835 2.910401 2.952262 3.503728 3.571026 3.325840 3.869262 3.202322 3.924227 4.873360 5.217574 5.021999 5.356959 57.409556 57.396743 57.399133 57.394197 57.411387 57.406616 57.396259 57.392558 57.398522 57.383337 80.066979 80.072664 80.072467 80.070721 105.847320 105.850767 105.846453 105.838511 9.006772514812D+02 PT1227.500S 2017-11-21T11:39:48.000+01:00 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 25 26 O O O O N N N N C C C C C C C C C C H H H H H H H H 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86009 -18.79508 -18.79481 -18.77190 -14.20650 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-1.30179 -0.49153 -0.25374 0.03003 1.02804 0.44241 0.04261 -0.05037 -0.02171 -0.08937 0.02286 0.00433 0.00072 0.01104 0.00113 -0.00559 -0.00155 -0.00457 -0.01639 0.01336 -0.06055 0.05999 -0.03051 0.00836 -0.00106 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85925 0.96071 0.88903 0.98955 1.18370 1.23464 0.18703 0.36412 0.46869 1.13254 0.85914 0.97901 0.85420 1.31017 1.02318 1.04544 0.41923 0.20081 0.37999 1.13276 0.85883 0.99039 0.92993 1.18388 1.05735 1.04538 0.35542 0.28804 0.37655 1.13276 0.85883 0.99103 0.92996 1.33163 0.91123 1.04301 0.43296 0.20680 0.37387 1.15910 0.83117 0.81952 0.75133 0.96478 0.97559 1.18772 0.15470 0.16285 0.49172 1.15906 0.83125 0.82124 0.71866 0.95457 0.98710 1.20387 0.13424 0.15265 0.48464 1.15966 0.83047 0.89410 0.64735 1.00284 0.94331 0.96240 0.17269 0.05156 0.31492 1.15986 0.83025 0.89733 0.76357 0.95178 1.05685 0.89121 0.04497 0.17420 0.29173 1.17443 0.81407 0.77091 0.31144 0.81528 0.95678 0.78681 -0.09542 -0.23392 0.19157 1.17432 0.81411 0.74571 0.56436 0.91563 0.91819 0.79893 0.10412 0.12459 0.26303 1.17434 0.81408 0.75114 0.56769 0.94066 0.92238 0.76653 0.03978 0.09240 0.23026 1.17437 0.81403 0.76634 0.35794 0.77946 0.94702 0.85644 -0.07501 -0.24120 0.22802 1.17439 0.81406 0.75641 0.55313 0.94090 0.93331 0.73954 0.11355 0.11039 0.21006 1.17439 0.81401 0.75549 0.57868 0.92269 0.95692 0.73122 0.08367 0.13205 0.21467 1.17445 0.81440 0.79074 0.11745 0.83688 0.86395 0.79752 0.13974 0.03670 0.14602 1.17438 0.81431 0.79070 0.19040 0.80564 0.83736 0.88152 -0.06497 0.12658 0.18438 1.17446 0.81418 0.77425 0.43339 0.80784 0.86962 0.86688 0.07424 0.07345 0.25191 1.17441 0.81423 0.77032 0.45761 0.83623 0.94647 0.81436 0.06059 0.15018 0.24454 0.51418 0.25780 0.50330 0.18078 0.49817 0.20172 0.50636 0.20528 0.50595 0.20553 0.48995 0.18188 0.50688 0.22218 0.50979 0.22150 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 25 26 O O O O N N N N C C C C C C C C C C H H H H H H H H -0.269157 -0.203707 -0.218527 -0.212095 -0.498475 -0.447266 0.020700 -0.061738 0.508040 -0.422997 -0.299260 0.392597 -0.345741 -0.363789 0.282137 0.259698 -0.140228 -0.268941 0.228022 0.315925 0.300103 0.288357 0.288529 0.328171 0.270933 0.268709 0.00000 -2.88710607e+00 2.33119825e+00 2.17618031e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3383 5.9253 0.0006 9.4319 -124.7218 -97.5867 -105.2585 -3.3719 -0.0011 0.0009 -15.5328 11.6023 3.9305 -3.3719 -0.0011 0.0009 -495.8260 22.2721 0.0218 -1.3720 28.3158 -0.0020 11.4999 -2.8828 0.0109 -0.0015 -10110.7499 -647.9106 -103.2525 143.0881 -0.0452 8.5253 -0.0304 -0.0760 -0.0465 -1756.4608 -1662.9304 -144.1330 -0.0145 -0.0183 -14.2936 0 -904.5741687 5.13E-9 2.29E-4 -11.5482508,8.6260469,2.9222039,-2.5068994,-0.0008256,0.0006758 C01 [X(C10H8N4O4)] -2.8871061 2.3311983 0.0002176 @ 0.000344657 0.000052206 0.000000896 0.000136827 0.000237549 0.000000385 -0.000030024 -0.000200405 -0.000007924 0.000027227 0.000230294 -0.000007767 0.000083568 0.000212409 -0.000000037 0.000043911 0.000287018 0.000000299 -0.000435786 0.000023665 0.000022541 -0.000244816 -0.000251694 -0.000001101 -0.000073568 -0.000107015 -0.000000020 0.000126478 0.000163201 0.000000708 -0.000038087 -0.000120148 0.000000459 0.001337436 -0.000126879 -0.000005187 -0.000487251 0.000043036 -0.000001732 -0.000611581 0.000003207 -0.000001633 -0.000135449 -0.000526408 -0.000001016 -0.000308280 0.000522423 0.000000258 0.000157601 -0.000166856 -0.000001276 0.000073469 -0.000218264 0.000001319 0.000023945 0.000028870 0.000000170 -0.000013592 0.000011903 0.000000314 0.000079906 -0.000065296 0.000000215 0.000050711 0.000011602 0.000000147 0.000030181 -0.000002419 0.000000151 -0.000108523 -0.000118914 -0.000000165 -0.000003528 0.000177751 -0.000000141 -0.000025431 -0.000100835 0.000000137 240.13139999999987 AuxInfo=1/0/N:10,11,13,14,18,17,9,12,15,16,8,5,6,7,2,3,4,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1/rA:26OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s5;s9;s9;s7;s10s12;s11s12;s2s5s6;s1s6s8;s1;s8s17;s10;s11;s5;s13;s14;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000215375 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H8N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.13139999999987 0 1 AuxInfo=1/0/N:10,11,13,14,18,17,9,12,15,16,8,5,6,7,2,3,4,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1/rA:26OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s5;s9;s9;s7;s10s12;s11s12;s2s5s6;s1s6s8;s1;s8s17;s10;s11;s5;s13;s14;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6578.inp" -scrdir="/scratch/" chk=000215375-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215375 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.001338 0.000229 0.005150 0.001969 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.698701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.1852334592 196 464 196 64 64 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 26 26 26 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 0 0 240.13139999999987 AuxInfo=1/0/N:10,11,13,14,18,17,9,12,15,16,8,5,6,7,2,3,4,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1/rA:26OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s5;s9;s9;s7;s10s12;s11s12;s2s5s6;s1s6s8;s1;s8s17;s10;s11;s5;s13;s14;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.322813 0.000000 11.028423 7.684720 0.000000 10.922133 7.002129 2.283929 0.000000 4.636088 2.365704 6.394031 6.425907 0.000000 2.340940 2.358665 8.718952 8.587000 2.331865 0.000000 10.308292 6.684592 1.294588 1.293073 5.699321 7.970397 0.000000 2.307600 3.012392 10.588976 10.014164 4.490678 2.487999 9.654712 0.000000 6.030911 2.989357 5.025832 5.026632 1.414747 3.702325 4.286580 5.645235 0.000000 6.954242 4.393431 4.172109 4.798682 2.421360 4.720412 3.769748 6.894496 1.426000 0.000000 6.756291 2.899810 4.813759 4.187445 2.499613 4.437702 3.784808 5.881148 1.424546 2.464755 0.000000 8.834041 5.312595 2.376751 2.377111 4.223113 6.497614 1.476432 8.242398 2.810148 2.422163 2.437553 0.000000 8.319827 5.386958 2.771168 3.650589 3.718531 6.047984 2.490404 8.100998 2.457797 1.401621 2.847984 1.413057 0.000000 8.154273 4.252738 3.653844 2.782511 3.763652 5.827407 2.495421 7.256856 2.445199 2.824035 1.405255 1.411908 2.464122 0.000000 3.704709 1.252003 7.534338 7.230906 1.412848 1.417896 6.693033 3.126874 2.532693 3.773730 3.053212 5.237207 4.980299 4.454771 0.000000 1.425197 2.930244 10.007932 9.709761 3.669821 1.390071 9.190917 1.320783 4.983441 6.082957 5.522501 7.731981 7.383701 6.927742 2.498410 0.000000 1.424112 5.058294 12.220411 11.937570 5.844624 3.513471 11.422375 2.301899 7.195123 8.226096 7.750313 9.960704 9.561439 9.155062 4.731330 2.233426 0.000000 2.260830 4.435260 11.969390 11.436209 5.757104 3.551309 11.059462 1.423441 6.987336 8.178071 7.294146 9.636009 9.431098 8.675354 4.454668 2.168113 1.377225 0.000000 6.751966 4.904944 4.827103 5.768820 2.632246 4.693269 4.650431 7.057810 2.190254 1.097179 3.459002 3.417534 2.162551 3.921212 4.043385 6.083314 8.103136 8.239518 0.000000 6.382633 2.181158 5.785379 4.852291 2.751164 4.171668 4.669279 5.184055 2.180141 3.450960 1.090613 3.432543 3.938528 2.176290 2.758535 5.045568 7.222645 6.607335 4.357550 0.000000 4.504603 3.247486 6.676603 7.024466 1.022839 2.437812 6.156872 4.865287 2.063320 2.511686 3.374126 4.708222 3.911077 4.508516 2.098457 3.824796 5.837642 5.989097 2.270289 3.753260 0.000000 9.108017 6.430249 2.426345 3.973718 4.604017 6.900849 2.689574 9.061215 3.458552 2.183926 3.940324 2.170662 1.092671 3.445386 5.934663 8.266651 10.400354 10.358670 2.514528 5.030925 4.616257 0.000000 8.843924 4.706940 3.979148 2.439737 4.670306 6.561576 2.694416 7.704802 3.444508 3.916805 2.178731 2.167565 3.444386 1.093104 5.150954 7.544020 9.739511 9.127169 5.013968 2.525804 5.493228 4.331295 0.000000 2.379805 3.260991 8.774873 8.905332 2.479962 1.022445 8.159208 3.306576 3.889621 4.637662 4.885333 6.686149 6.026705 6.216874 2.127405 2.031547 3.757588 4.135257 4.373851 4.822167 2.144541 6.760755 7.059651 0.000000 2.137879 6.122621 13.148358 12.951233 6.754728 4.432743 12.394223 3.377596 8.135034 9.090879 8.765458 10.924840 10.452198 10.170541 5.723963 3.246531 1.083841 2.285255 8.878439 8.276185 6.639856 11.245860 10.785478 4.505206 0.000000 3.324987 5.090989 12.743427 12.058639 6.667574 4.550612 11.774238 2.184049 7.826071 9.076760 7.989750 10.384230 10.282973 9.337292 5.310922 3.193990 2.227532 1.086126 9.207854 7.206354 6.980484 11.245142 9.690102 5.196806 2.844116 0.000000 C10H8N4O4 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 0 0 240.13139999999987 AuxInfo=1/0/N:10,11,13,14,18,17,9,12,15,16,8,5,6,7,2,3,4,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1/rA:26OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s5;s9;s9;s7;s10s12;s11s12;s2s5s6;s1s6s8;s1;s8s17;s10;s11;s5;s13;s14;s6;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0493494 0.1274778 0.1200125 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= 7750 NPrTT= 40872 LenC2= 6294 LenP2D= 20854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.74D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 182 182 182 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -904.105056000948 -904.112312447463 -0.007256446515 -901.825462008098 2.286850439365 -904.227892499508 -2.402430491410 -904.510579454729 -0.282686955220 -904.297867038527 0.212712416202 -904.529803115064 -0.231936076537 -904.570996461880 -0.041193346816 -904.572752508058 -0.001756046178 -904.574104188707 -0.001351680648 -904.574139659236 -0.000035470529 -904.574141536469 -0.000001877234 -904.574165379260 -0.000023842791 -904.574161543616 0.000003835644 -904.574165752708 -0.000004209091 -904.574165939638 -0.000000186930 -904.574166038198 -0.000000098560 -904.574166056381 -0.000000018183 -904.574166058584 -0.000000002204 -904.574166058890 -0.000000000306 -904.574166058911 -0.000000000020 -904.574166058921 -0.000000000010 -904.574166059 22 9.006772657748e+02 -4.450821554424e+03 1.477384889131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201061. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 1.03D+03 2.11D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 5.35D+02 5.49D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 1.29D+00 1.23D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 1.82D-03 4.34D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 3.71D-07 5.11D-05. 24 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 4.09D-11 7.56D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 5.04D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 412 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.086 -1.990 148.706 0.004 0.013 58.245 568.534 -10.483 405.536 0.008 0.046 85.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.500S 2017-11-21T11:46:04.000+01:00 -18.86009 -18.79508 -18.79481 -18.77190 -14.20650 -14.08927 -14.08391 -14.02272 -10.07570 -10.04824 -9.99749 -9.97963 -9.97487 -9.95324 -9.94656 -9.94610 -9.94184 -9.93313 -1.10339 -1.06077 -1.00643 -0.94799 -0.91569 -0.89819 -0.87010 -0.81838 -0.74975 -0.71578 -0.71556 -0.66658 -0.62157 -0.60641 -0.59314 -0.56091 -0.55272 -0.54120 -0.52075 -0.50496 -0.48510 -0.46411 -0.45663 -0.45474 -0.45113 -0.42783 -0.42263 -0.42095 -0.41621 -0.41127 -0.39376 -0.38276 -0.37113 -0.36814 -0.33977 -0.32429 -0.30334 -0.29378 -0.26711 -0.26162 -0.25903 -0.25262 -0.23941 -0.23677 -0.23384 -0.21924 -0.13453 -0.07455 -0.07085 -0.04590 -0.02111 -0.01300 0.01033 0.03251 0.04930 0.05699 0.07789 0.08656 0.09491 0.10189 0.11632 0.12192 0.13205 0.13647 0.14618 0.15167 0.15731 0.16258 0.18196 0.20674 0.21693 0.21841 0.23392 0.23830 0.24541 0.24669 0.25460 0.26453 0.26547 0.28528 0.29093 0.29653 0.30333 0.30996 0.31102 0.32001 0.32398 0.33290 0.33741 0.34572 0.35022 0.36038 0.36408 0.37092 0.37400 0.37981 0.39470 0.40233 0.40366 0.40557 0.44181 0.44571 0.45899 0.46066 0.48971 0.49493 0.50943 0.52369 0.53690 0.55519 0.56357 0.57217 0.58826 0.59377 0.60407 0.61071 0.61430 0.63209 0.66456 0.67718 0.68564 0.69003 0.70663 0.72093 0.73062 0.73780 0.76216 0.76732 0.78335 0.81099 0.81763 0.83265 0.84276 0.87502 0.87926 0.89697 0.89952 0.92962 0.94211 0.95815 0.98190 1.02254 1.03693 1.07734 1.10192 1.13856 1.15234 1.18810 1.25997 1.27786 1.30211 1.33407 1.36153 1.39315 1.42963 1.45513 1.54511 1.64790 1.69117 1.75038 22.24042 22.34056 22.38173 22.40647 22.51888 22.54141 22.58682 22.59037 22.68289 22.74055 31.34716 31.41940 31.46710 31.48246 41.44862 41.45375 41.51631 41.56048 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 25 26 O O O O N N N N C C C C C C C C C C H H H H H H H H -0.269158 -0.203711 -0.218527 -0.212096 -0.498481 -0.447266 0.020700 -0.061737 0.508052 -0.422997 -0.299262 0.392594 -0.345739 -0.363790 0.282146 0.259696 -0.140228 -0.268941 0.228022 0.315923 0.300104 0.288355 0.288528 0.328170 0.270933 0.268709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N N C C C C C C C C C C -0.269158 -0.203711 -0.218527 -0.212096 -0.198378 -0.119095 0.020700 -0.061737 0.508052 -0.194975 0.016661 0.392594 -0.057385 -0.075262 0.282146 0.259696 0.130705 -0.000232 0.00000 -2.89356173e+00 2.32318093e+00 2.17039938e-04 3.31085806e+02 -1.99028551e+00 1.48706019e+02 4.43447254e-03 1.29277750e-02 5.82454339e+01 -23.4552 -4.3606 -0.0004 0.0003 0.0009 1.0264 8.4100 27.8086 55.5612 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 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|A|A|A|A|A|A -23.1955 27.7980 55.5559 59.4731 68.8740 79.6738 134.5039 154.9163 200.2151 240.1561 276.8974 297.0883 336.4669 361.0613 408.1545 416.1510 454.6678 509.1344 516.4505 581.1780 612.9992 621.3998 624.9785 666.6856 668.4238 701.0022 722.1724 724.4472 736.2140 761.1827 786.2134 831.6689 835.1658 850.3755 878.3128 882.3414 911.3045 977.0195 983.2270 999.0242 1001.8316 1009.7395 1069.2260 1096.5484 1108.9226 1121.7806 1162.7377 1182.8125 1188.8210 1224.7466 1273.6784 1283.0643 1302.9833 1354.6198 1390.8295 1428.9186 1487.4862 1491.7020 1507.3640 1522.5562 1601.4847 1607.6400 1617.0106 1678.7574 3124.7860 3179.8727 3186.4615 3203.2338 3250.2147 3295.0992 3517.0198 3542.1010 6.1728 8.1497 9.5239 7.4596 5.8566 6.3240 4.8503 8.5342 10.2467 8.0484 3.4884 5.0098 9.3061 6.7074 9.1877 2.9816 1.7050 7.3839 2.5327 3.1499 8.2335 1.2326 7.4157 4.7310 5.8158 9.8764 1.3753 8.4577 4.7190 7.3607 8.8147 1.3865 6.2276 1.3498 1.4931 8.2229 5.9857 1.3420 7.0170 3.1488 7.3768 1.3181 2.5938 2.9589 1.3530 1.3036 3.0402 1.7885 2.5639 4.0727 2.1443 1.5550 1.4666 7.1429 5.8806 4.8391 2.6131 3.6381 2.1070 1.9434 5.8728 8.8546 6.6322 5.6193 1.0907 1.0907 1.0945 1.0960 1.0934 1.1094 1.0766 1.0763 0.0020 0.0037 0.0173 0.0155 0.0164 0.0237 0.0517 0.1207 0.2420 0.2735 0.1576 0.2605 0.6207 0.5152 0.9018 0.3042 0.2077 1.1277 0.3980 0.6268 1.8229 0.2804 1.7066 1.2389 1.5310 2.8595 0.4226 2.6153 1.5070 2.5127 3.2103 0.5650 2.5593 0.5751 0.6787 3.7718 2.9288 0.7548 3.9967 1.8516 4.3622 0.7918 1.7472 2.0962 0.9803 0.9665 2.4217 1.4743 2.1349 3.5994 2.0495 1.5083 1.4670 7.7226 6.7022 5.8214 3.4066 4.7697 2.8206 2.6544 8.8744 13.4832 10.2173 9.3306 6.2748 6.4979 6.5477 6.6255 6.8055 7.0967 7.8460 7.9560 0.0255 0.0493 6.7823 0.4402 0.8002 2.5048 0.0001 5.2491 0.1797 4.3018 9.1648 4.1914 1.1492 2.9276 8.4063 0.0163 0.5217 1.7269 34.5532 6.4681 0.0287 136.5739 1.7561 21.3582 35.7837 43.7454 46.3586 20.8947 7.5563 6.4776 25.7364 31.6796 4.7280 12.3871 72.0525 20.7044 15.3238 0.9662 11.7602 0.6346 9.5490 0.2443 49.6746 27.5644 94.4840 24.1221 766.9233 81.7062 2.9808 438.8866 66.1814 5.2085 63.9265 98.3805 290.3993 25.0820 193.9565 122.5646 886.7378 38.1176 40.1556 597.6223 7.1784 155.8576 14.5911 2.5354 3.1550 5.8388 8.2350 0.9456 3.2630 44.5497 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.34 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 0.14 0.00 0.00 -0.27 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.21 0.00 0.00 0.38 0.00 0.00 -0.42 0.00 0.00 0.11 0.00 0.00 -0.27 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