Gaussian 09 GINC-KIMIK2063 CBGUSER 000074525 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:11,10,9,8,5,6,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s1s2;s4;s6s8;s7;s6;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15893.inp" -scrdir="/scratch/" chk=000074525.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 3 7 12 4 7 4 5 8 6 13 9 11 10 9 14 15 16 17 18 19 20 21 1.3713 1.3671 1.0115 1.376 1.3143 1.3922 1.3953 1.4052 1.3987 1.0847 1.3967 1.4936 1.4748 1.4004 1.0853 1.0878 1.0945 1.0944 1.0944 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 4 1 1 4 2 2 3 3 3 6 5 5 9 1 1 2 4 4 9 6 6 8 7 7 7 16 16 17 6 6 6 19 19 20 1 1 1 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 10 10 10 11 11 11 11 11 11 7 12 12 7 4 5 5 3 8 8 6 13 13 9 11 11 2 10 10 9 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 107.7789 125.9704 126.2507 105.0417 104.3898 132.2925 123.3177 110.8293 130.0029 119.1678 116.7486 121.2316 122.0197 121.2478 119.2843 119.4679 111.9602 121.3155 126.7241 118.4923 121.0398 120.4678 121.0259 120.2555 118.7185 110.6985 110.75 110.757 108.0007 107.9987 108.5345 110.0403 111.3063 111.0073 108.5987 108.809 106.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 12 3 3 12 12 7 7 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 13 13 5 5 11 11 5 5 5 9 9 9 1 1 1 2 2 2 4 4 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 4 4 7 7 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 4 5 4 5 2 10 2 10 3 8 1 10 2 8 2 8 6 13 6 13 9 14 9 14 9 11 9 11 8 15 8 15 19 20 21 19 20 21 16 17 18 16 17 18 6 15 6 15 -0.0173 179.9909 179.9793 -0.0125 0.0188 179.9067 -179.9778 -0.09 -0.0001 -179.9951 -0.0114 -179.8919 0.011 -179.9934 -179.9962 -0.0006 -179.9954 -0.1372 0.0142 179.8724 179.9904 0.0274 -0.0042 -179.9672 -0.0232 179.9376 -179.8802 0.0806 0.0193 179.8781 -179.9415 -0.0826 -93.9741 26.4677 145.5149 85.9874 -153.5708 -34.5236 179.9215 -60.3152 60.1564 -0.2082 119.555 -119.9734 -0.0049 -179.8659 179.9583 0.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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= 3741 NPrTT= 19176 LenC2= 3560 LenP2D= 12779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.21D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.01017 0.01584 0.01723 0.01750 0.02051 0.02071 0.02075 0.02099 0.02122 0.02129 0.02140 0.02405 0.02689 0.06957 0.07235 0.07282 0.07651 0.14059 0.15309 0.15870 0.15998 0.16000 0.16009 0.16014 0.16066 0.16159 0.16299 0.22029 0.22382 0.23349 0.23879 0.24362 0.24838 0.31340 0.33461 0.34188 0.34256 0.34299 0.34309 0.34418 0.34604 0.35145 0.35377 0.35451 0.36194 0.38720 0.40660 0.41744 0.42382 0.45003 0.45421 0.45807 0.47037 0.49729 0.53824 0.60381 RFO step: Lambda=-1.81674508D-09. 1 2 0.00019421 0.00000005 0.00000005 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 A35 A36 A37 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 2.65265 2.66103 1.92429 2.67719 2.53967 2.71255 2.66523 2.67025 2.67305 2.07122 2.70633 2.87295 2.83118 2.66124 2.06782 2.07285 2.07917 2.09072 2.09076 2.09092 2.08604 2.09106 1.88244 2.20668 2.19406 1.83819 1.82376 2.31941 2.14001 1.92692 2.27254 2.08373 2.05417 2.12909 2.09993 2.09068 2.10571 2.08680 1.95347 2.13734 2.19238 2.06180 2.09921 2.12218 2.13599 2.06628 2.08092 1.89399 1.95271 1.95286 1.89087 1.89068 1.88092 1.94219 1.94982 1.94197 1.87932 1.86768 1.87917 0.00006 -3.14132 -3.14090 0.00091 -0.00007 3.14146 3.14090 -0.00076 0.00000 -3.14159 0.00004 -3.14148 -0.00004 3.14155 3.14137 -0.00023 3.14130 -0.00033 -0.00004 3.14151 -3.14142 0.00017 0.00018 -3.14142 0.00036 -3.14076 -3.14120 0.00087 -0.00042 3.14117 3.14071 -0.00088 -2.10964 -0.00845 2.09241 1.03242 3.13361 -1.04872 -3.13850 -1.05321 1.05953 0.00301 2.08831 -2.08214 0.00014 -3.14145 -3.14145 0.00014 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00001 0.00001 0.00009 0.00011 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00066 -0.00066 -0.00065 -0.00065 -0.00064 -0.00064 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00011 0.00000 -0.00016 -0.00027 -0.00005 -0.00004 0.00021 0.00023 0.00010 0.00001 -0.00003 -0.00004 -0.00013 -0.00005 -0.00004 0.00004 0.00014 0.00008 0.00002 -0.00004 0.00001 0.00008 -0.00008 -0.00002 -0.00004 -0.00007 0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 0.00009 0.00009 0.00009 0.00006 0.00006 0.00006 -0.00021 -0.00021 -0.00021 -0.00019 -0.00019 -0.00020 0.00007 0.00005 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00011 0.00000 -0.00026 -0.00037 -0.00006 -0.00003 0.00031 0.00033 0.00009 0.00002 -0.00002 -0.00005 -0.00013 -0.00006 -0.00003 0.00003 0.00014 0.00007 0.00002 -0.00006 0.00001 0.00007 -0.00006 -0.00001 -0.00003 -0.00005 0.00004 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00057 -0.00057 -0.00056 -0.00059 -0.00059 -0.00058 -0.00025 -0.00026 -0.00026 -0.00022 -0.00023 -0.00023 0.00005 0.00005 0.00000 -0.00001 2.65262 2.66104 1.92429 2.67722 2.53965 2.71256 2.66522 2.67023 2.67307 2.07121 2.70630 2.87294 2.83119 2.66125 2.06782 2.07285 2.07917 2.09072 2.09075 2.09092 2.08604 2.09106 1.88244 2.20671 2.19404 1.83819 1.82377 2.31943 2.13998 1.92689 2.27254 2.08375 2.05418 2.12911 2.09990 2.09069 2.10568 2.08682 1.95347 2.13734 2.19237 2.06180 2.09922 2.12217 2.13597 2.06631 2.08090 1.89398 1.95272 1.95285 1.89086 1.89069 1.88092 1.94219 1.94982 1.94200 1.87932 1.86766 1.87916 0.00017 -3.14131 -3.14115 0.00055 -0.00013 3.14143 3.14120 -0.00043 0.00009 -3.14157 0.00002 -3.14153 -0.00017 3.14148 3.14133 -0.00020 3.14144 -0.00026 -0.00003 3.14145 -3.14141 0.00024 0.00011 -3.14143 0.00033 -3.14081 -3.14115 0.00089 -0.00042 3.14118 3.14072 -0.00086 -2.11022 -0.00902 2.09184 1.03182 3.13302 -1.04930 -3.13875 -1.05347 1.05927 0.00280 2.08808 -2.08236 0.00019 -3.14141 -3.14145 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001106 0.000194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.292650e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 3 7 12 4 7 4 5 8 6 13 9 11 10 9 14 15 16 17 18 19 20 21 1.4037 1.4082 1.0183 1.4167 1.3439 1.4354 1.4104 1.413 1.4145 1.096 1.4321 1.5203 1.4982 1.4083 1.0942 1.0969 1.1002 1.1064 1.1064 1.1065 1.1039 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 7 4 1 1 4 2 2 3 3 3 6 5 5 9 1 1 2 4 4 9 6 6 8 7 7 7 16 16 17 6 6 6 19 19 20 1 1 1 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 10 10 10 11 11 11 11 11 11 7 12 12 7 4 5 5 3 8 8 6 13 13 9 11 11 2 10 10 9 14 14 8 15 15 16 17 18 17 18 18 19 20 21 20 21 21 107.856 126.4334 125.7105 105.3206 104.4937 132.8926 122.6137 110.4042 130.2071 119.3887 117.695 121.9878 120.3171 119.7872 120.648 119.5648 111.9255 122.4605 125.614 118.1324 120.2758 121.5918 122.383 118.3889 119.2281 108.5176 111.8823 111.8906 108.3386 108.3279 107.7685 111.279 111.7163 111.2668 107.6769 107.0102 107.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 12 12 3 3 12 12 7 7 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 13 13 5 5 11 11 5 5 5 9 9 9 1 1 1 2 2 2 4 4 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 3 3 3 3 7 7 7 7 4 4 7 7 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 4 5 4 5 2 10 2 10 3 8 1 10 2 8 2 8 6 13 6 13 9 14 9 14 9 11 9 11 8 15 8 15 19 20 21 19 20 21 16 17 18 16 17 18 6 15 6 0.0035 -179.9841 -179.9601 0.0523 -0.0039 179.9924 179.9601 -0.0437 0.0 -179.9997 0.0024 -179.9938 -0.0022 179.9975 179.987 -0.0133 179.9833 -0.019 -0.0025 179.9952 -179.9901 0.0096 0.0102 -179.99 0.0206 -179.9525 -179.9772 0.0497 -0.0241 179.976 179.9493 -0.0506 -120.8737 -0.4843 119.8861 59.1531 179.5425 -60.0871 -179.8231 -60.3445 60.7066 0.1727 119.6513 -119.2977 0.008 -179.9921 -179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:11,10,9,8,5,6,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s1s2;s4;s6s8;s7;s6;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222696 0.000000 1.371317 2.279011 0.000000 2.183518 1.375951 1.392230 0.000000 2.530309 3.608828 1.395296 2.453404 0.000000 3.716400 4.150681 2.379097 2.790874 1.398738 0.000000 1.367121 1.314326 2.212334 2.135266 3.589926 4.521713 0.000000 3.517877 2.520601 2.412397 1.405158 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15908 0.83109 0.83183 0.70820 0.99587 1.00574 1.15782 0.09427 0.17858 0.46265 1.15970 0.83033 0.88520 0.72648 0.95878 1.10147 0.89400 -0.02119 0.20295 0.29229 1.17424 0.81390 0.76373 0.23965 0.87830 0.92393 0.84083 -0.08746 -0.04683 0.20397 1.17423 0.81391 0.76213 0.36326 0.88777 0.92260 0.84055 -0.05827 0.09508 0.22193 1.17426 0.81406 0.74113 0.54281 0.90763 0.93661 0.81640 0.13419 0.24438 0.26159 1.17436 0.81402 0.75922 0.34624 0.91002 0.92423 0.76911 -0.17495 -0.25318 0.20758 1.17433 0.81410 0.77717 0.25944 0.91716 0.84167 0.82298 -0.08863 0.13818 0.20182 1.17436 0.81403 0.75239 0.53976 0.91952 0.94980 0.75578 0.00158 0.19167 0.23571 1.17433 0.81407 0.74909 0.53307 0.93090 0.92112 0.78797 0.18343 0.05879 0.25980 1.17411 0.81433 0.72467 0.69363 0.88361 0.95502 0.93295 0.16441 0.26095 0.18893 1.17415 0.81429 0.72533 0.71805 0.89335 0.93074 0.93030 0.16481 0.23733 0.23402 0.49519 0.19868 0.52036 0.23887 0.51809 0.23487 0.51995 0.24385 0.50740 0.21814 0.51138 0.25507 0.51142 0.25530 0.51275 0.25139 0.51515 0.26442 0.51400 0.26104 0.2803 3.8347 0.0454 3.8452 -55.4134 -59.2539 -67.9151 8.0791 -0.1063 0.0167 5.4474 1.6069 -7.0543 8.0791 -0.1063 0.0167 15.9729 6.9442 0.8346 -3.0280 11.3606 0.0106 4.4442 -0.2176 -0.5378 -0.2242 -1892.9538 -416.0163 -84.6516 35.1196 1.4489 33.6394 -1.7507 -3.2534 0.7815 -406.2108 -351.8415 -100.3689 1.5948 1.9287 1.3048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:11,10,9,8,5,6,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s1s2;s4;s6s8;s7;s6;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280871 0.000000 1.403722 2.342107 0.000000 2.244868 1.416709 1.435420 0.000000 2.579645 3.682758 1.410377 2.496372 0.000000 3.787103 4.240007 2.417528 2.841779 1.414519 0.000000 1.408157 1.343936 2.272781 2.195303 3.667221 4.617452 0.000000 3.586160 2.566779 2.459230 1.413038 2.889320 2.488880 3.584136 0.000000 4.152958 3.788145 2.781471 2.420008 2.462636 1.432128 4.563118 1.408266 0.000000 2.547965 2.528981 3.707418 3.659298 5.058856 6.094447 1.498197 5.010216 6.053293 0.000000 5.117703 5.759820 3.825039 4.361425 2.550422 1.520298 6.078685 3.864088 2.551637 7.532245 0.000000 1.018290 3.251370 2.169136 3.238176 2.976117 4.336297 2.166505 4.533617 4.941215 2.840495 5.498748 0.000000 2.948058 4.538614 2.197327 3.495330 1.096042 2.183434 4.251412 3.985356 3.459813 5.494405 2.766535 2.968879 0.000000 4.424116 2.882529 3.456193 2.180165 3.983562 3.484295 4.120764 1.094242 2.189774 5.411224 4.741148 5.417167 5.079596 0.000000 5.247989 4.713021 3.878182 3.415782 3.444392 2.178987 5.597761 2.166788 1.096906 7.074343 2.727297 6.035483 4.351128 2.517233 0.000000 3.428857 2.630699 4.384141 3.983613 5.786220 6.664949 2.121836 5.195060 6.397901 1.100249 8.154919 3.878286 6.352700 5.375417 7.343208 0.000000 2.892732 3.257385 4.135241 4.266346 5.399780 6.514106 2.168911 5.624451 6.587030 1.106363 7.896346 2.944946 5.712501 6.077632 7.623570 1.789015 0.000000 2.895187 3.255643 4.136601 4.265764 5.401773 6.515299 2.169027 5.623377 6.586875 1.106381 7.898233 2.948774 5.715442 6.075573 7.623058 1.788909 1.787517 0.000000 5.779581 6.257971 4.472028 4.862354 3.288867 2.180946 6.668196 4.205364 2.864699 8.128939 1.106468 6.197179 3.542748 4.964021 2.771609 8.702552 8.604961 8.420792 0.000000 5.182792 6.232354 4.060070 4.900395 2.656737 2.184445 6.323931 4.670635 3.479002 7.702314 1.103885 5.359601 2.409829 5.635567 3.802924 8.442176 7.982638 7.983477 1.784544 0.000000 5.773331 6.256585 4.467572 4.861784 3.283111 2.180849 6.663892 4.209279 2.870842 8.123745 1.106542 6.189150 3.533712 4.970058 2.783366 8.698116 8.412310 8.601826 1.779060 1.784509 0.000000 3.2632921 0.6893557 0.5732679 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= 128 128 128 128 128 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 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 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 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= 3741 NPrTT= 19176 LenC2= 3550 LenP2D= 12689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.62D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.634511723867 -457.676849987450 -0.042338263584 -457.802281208039 -0.125431220589 -457.451534515994 0.350746692046 -457.818921479744 -0.367386963750 -457.854950107613 -0.036028627869 -457.855296824188 -0.000346716575 -457.855302644828 -0.000005820639 -457.855307348403 -0.000004703575 -457.855320417888 -0.000013069486 -457.855320478900 -0.000000061011 -457.855320531741 -0.000000052841 -457.855320571898 -0.000000040158 -457.855320573244 -0.000000001346 -457.855320573302 -0.000000000057 -457.855320573318 -0.000000000017 -457.855320573316 0.000000000002 -457.855320573 17 4.564344202991e+02 -2.208360699891e+03 7.222700337963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10267066e-01 1.50870485e+00 1.78436330e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001119150 0.032955482 -0.000031320 0.016312883 -0.033552428 -0.000106332 -0.019211163 0.022855436 0.000712419 -0.024212756 -0.032554557 0.000002877 0.003999432 0.001190040 0.000037353 -0.008474520 0.018043350 -0.002485508 0.029657581 0.001296669 -0.000157402 -0.001532721 -0.006780011 0.000656648 0.009156005 -0.019230089 0.000366573 0.008683513 -0.001812381 0.000086446 -0.006591999 0.003118952 -0.003107528 0.002129269 0.005333187 0.000007531 -0.003644977 0.007034858 -0.000441910 0.002908166 -0.005936373 -0.000138278 -0.005478884 -0.001875087 -0.000408003 -0.000025891 -0.003809449 0.000002741 0.004184774 0.004843018 -0.005373139 0.004213589 0.004899920 0.005348625 -0.006457755 0.001431652 0.006112790 -0.001361479 0.006234006 -0.000247987 -0.005372218 -0.003686194 -0.000836596 0.033552428 0.010879306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -457.865694976970 -457.865709000838 -0.000014023868 -457.865708995424 0.000000005415 -457.865709004750 -0.000000009326 -457.865709005908 -0.000000001158 -457.865709006097 -0.000000000189 -457.865709006103 -0.000000000006 -457.865709006117 -0.000000000014 -457.865709006 8 4.555816010662e+02 -2.186733132534e+03 7.120031207830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -14.047788 -13.980054 -9.967331 -9.939576 -9.918236 -9.911253 -9.905777 -9.904450 -9.897903 -9.893657 -9.889054 -0.929308 -0.799163 -0.767624 -0.704075 -0.674868 -0.655841 -0.603027 -0.565672 -0.539011 -0.522643 -0.478781 -0.446172 -0.413000 -0.405641 -0.393023 -0.380924 -0.370004 -0.361999 -0.355680 -0.354250 -0.333600 -0.313392 -0.302951 -0.284236 -0.262813 -0.211357 -0.199289 -0.191065 -0.041957 -0.013494 0.015581 0.049808 0.086641 0.101273 0.108238 0.116698 0.130203 0.138476 0.149839 0.155689 0.159126 0.166931 0.179659 0.181529 0.183033 0.195018 0.209132 0.224843 0.237232 0.250980 0.253659 0.255569 0.275384 0.289649 0.290459 0.319335 0.334735 0.338800 0.352965 0.362143 0.368745 0.374584 0.387754 0.391413 0.396716 0.409669 0.414714 0.429667 0.439912 0.446619 0.470883 0.480480 0.499896 0.506144 0.527241 0.538223 0.590290 0.615263 0.634910 0.637296 0.640436 0.670259 0.696660 0.734856 0.786964 0.808579 0.836439 0.889458 0.904548 0.913106 0.940758 0.967400 0.979482 1.021305 1.031143 1.054344 1.070748 1.087910 1.105153 1.122093 1.153625 1.182214 1.256270 1.289728 1.328242 1.419007 1.438416 1.481382 22.327410 22.461473 22.550995 22.587465 22.621564 22.633971 22.658364 22.706309 22.788727 31.487818 31.568026 22.044604 22.046824 15.956421 15.953869 15.953123 15.957035 15.955637 15.954746 15.954916 15.955540 15.956121 1.789776 2.074490 1.521763 1.528903 1.566683 1.543999 1.611994 1.518624 1.630112 1.581241 1.330947 1.524505 1.297544 1.032245 1.314487 1.287297 0.930887 1.390528 1.065449 1.240258 1.249265 1.516128 1.392296 1.166530 1.365809 1.914549 1.366191 1.349460 1.536822 1.562663 1.819115 1.280150 1.120637 1.073997 1.133858 1.804549 1.302064 1.266814 1.035682 1.110110 1.142658 1.138573 1.281454 1.131795 0.911644 1.828837 1.208003 1.779684 1.607176 1.419842 1.291961 1.240888 1.243459 1.275647 1.293744 1.259029 1.378978 2.137777 1.978284 1.318140 2.221286 1.876830 2.131020 2.090132 1.515461 1.838267 2.120276 1.538693 2.475836 2.473629 2.352955 1.437140 2.458325 1.584521 2.219213 2.705252 1.945493 2.146339 3.188786 2.507064 2.077387 2.598763 2.133790 2.388200 2.308843 2.736559 2.920545 3.067201 2.959678 2.643347 2.791903 2.821389 3.002557 2.792001 2.921925 2.533431 2.530925 2.693937 2.687816 2.680788 2.826739 2.593942 2.530132 2.706004 2.651955 3.214690 3.492398 4.178476 57.409410 57.411616 57.414181 57.407598 57.387667 57.397436 57.385753 57.396132 57.382474 80.072691 80.068813 4.555816010662D+02 PT994.300S Tue Jun 6 15:46:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.425139 -0.030008 0.295737 -0.023193 -0.573067 0.523356 0.141778 -0.334599 -0.412565 -0.792625 -0.822372 0.306129 0.240764 0.247039 0.236205 0.274469 0.233552 0.233283 0.235859 0.220436 0.224961 0.00000 -9.91125 -9.90578 -9.90445 -9.89790 -9.89366 -9.88905 -0.92931 -0.79916 -0.76762 -0.70408 -0.67487 -0.65584 -0.60303 -0.56567 -0.53901 -0.52264 -0.47878 -0.44617 -0.41300 -0.40564 -0.39302 -0.38092 -0.37000 -0.36200 -0.35568 -0.35425 -0.33360 -0.31339 -0.30295 -0.28424 -0.26281 -0.21136 -0.19929 -0.19106 -0.04196 -0.01349 0.01558 0.04981 0.08664 0.10127 0.10824 0.11670 0.13020 0.13848 0.14984 0.15569 0.15913 0.16693 0.17966 0.18153 0.18303 0.19502 0.20913 0.22484 0.23723 0.25098 0.25366 0.25557 0.27538 0.28965 0.29046 0.31934 0.33473 0.33880 0.35296 0.36214 0.36874 0.37458 0.38775 0.39141 0.39672 0.40967 0.41471 0.42967 0.43991 0.44662 0.47088 0.48048 0.49990 0.50614 0.52724 0.53822 0.59029 0.61526 0.63491 0.63730 0.64044 0.67026 0.69666 0.73486 0.78696 0.80858 0.83644 0.88946 0.90455 0.91311 0.94076 0.96740 0.97948 1.02131 1.03114 1.05434 1.07075 1.08791 1.10515 1.12209 1.15362 1.18221 1.25627 1.28973 1.32824 1.41901 1.43842 1.48138 22.32741 22.46147 22.55100 22.58746 22.62156 22.63397 22.65836 22.70631 22.78873 31.48782 31.56803 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 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 -14.04779 -13.98005 -9.96733 -9.93958 -9.91824 -9.91125 -9.90578 -9.90445 -9.89790 -9.89366 -9.88905 -0.92931 -0.79916 -0.76762 -0.70408 -0.67487 -0.65584 -0.60303 -0.56567 -0.53901 -0.52264 -0.47878 -0.44617 -0.41300 -0.40564 -0.39302 -0.38092 -0.37000 -0.36200 -0.35568 -0.35425 -0.33360 -0.31339 -0.30295 -0.28424 -0.26281 -0.21136 -0.19929 -0.19106 -0.04196 -0.01349 0.01558 0.04981 0.08664 0.10127 0.10824 0.11670 0.13020 0.13848 0.14984 0.15569 0.15913 0.16693 0.17966 0.18153 0.18303 0.19502 0.20913 0.22484 0.23723 0.25098 0.25366 0.25557 0.27538 0.28965 0.29046 0.31934 0.33473 0.33880 0.35296 0.36214 0.36874 0.37458 0.38775 0.39141 0.39672 0.40967 0.41471 0.42967 0.43991 0.44662 0.47088 0.48048 0.49990 0.50614 0.52724 0.53822 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-0.06381 0.21020 1.17433 0.81397 0.76005 0.41197 0.87031 0.90450 0.82788 -0.05020 0.07640 0.22956 1.17431 0.81408 0.74237 0.55117 0.89752 0.93034 0.80913 0.14709 0.23260 0.26855 1.17442 0.81407 0.75744 0.38560 0.89655 0.90838 0.76280 -0.15184 -0.25184 0.21131 1.17444 0.81415 0.77769 0.28827 0.89938 0.82097 0.81088 -0.09249 0.11301 0.20945 1.17438 0.81407 0.75144 0.54935 0.91254 0.94456 0.75831 0.01469 0.17707 0.23917 1.17438 0.81410 0.74848 0.55075 0.92443 0.90835 0.78212 0.15535 0.03942 0.26311 1.17416 0.81436 0.72305 0.71119 0.86776 0.95236 0.92766 0.16062 0.25538 0.19655 1.17420 0.81432 0.72306 0.73496 0.88222 0.92299 0.92418 0.16609 0.24500 0.23133 0.49180 0.20421 0.51528 0.25007 0.51330 0.24225 0.51600 0.25790 0.50490 0.22315 0.50644 0.26171 0.50642 0.26155 0.50824 0.26199 0.51197 0.26821 0.50819 0.26181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.460427 -0.073192 0.315088 -0.018761 -0.567180 0.493101 0.184251 -0.335568 -0.360488 -0.783085 -0.818349 0.303990 0.234645 0.244450 0.226101 0.271951 0.231852 0.232028 0.229765 0.219825 0.230001 0.00000 7.74311929e-02 1.46866863e+00 -5.26597650e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1968 3.7330 -0.1338 3.7406 -54.0836 -59.1345 -68.6565 8.1108 -0.3199 -0.3348 6.5413 1.4903 -8.0316 8.1108 -0.3199 -0.3348 14.5838 6.8269 -1.2777 -2.8922 12.9543 -0.8431 4.0749 -1.1962 -0.6903 0.2787 -1938.7969 -423.5583 -86.9542 38.9659 0.9936 34.3974 3.9233 2.5023 8.0201 -420.5266 -366.0414 -104.5317 1.9138 -0.1573 4.2853 0 -457.865709 4.434E-9 6.318E-6 4.8632847,1.1080377,-5.9713224,6.0301816,-0.2378042,-0.2488992 C01 [X(C9H10N2)] 0.0774312 1.4686686 -0.0526598 @ -0.000006296 -0.000003728 0.000026010 0.000010367 -0.000001460 -0.000008861 0.000019280 0.000004209 -0.000011420 -0.000019591 0.000001928 0.000007166 -0.000005013 0.000002637 0.000000087 0.000004923 -0.000004924 -0.000002499 -0.000003604 -0.000002148 -0.000002653 0.000005706 -0.000002695 -0.000001243 -0.000010141 0.000009972 0.000001941 0.000001779 -0.000000639 0.000003973 0.000005815 0.000002004 -0.000002548 0.000002052 -0.000001125 -0.000011840 -0.000000362 -0.000001567 -0.000001089 -0.000001758 0.000000586 0.000000983 0.000001536 -0.000001731 -0.000000605 -0.000000444 -0.000001440 0.000001310 0.000001413 -0.000004044 -0.000001500 -0.000001196 0.000000254 -0.000001664 -0.000002821 0.000000350 0.000002042 0.000000122 0.000000953 0.000000455 -0.000001769 0.000002608 0.000001955 136.1097 AuxInfo=1/0/N:11,10,9,8,5,6,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s1s2;s4;s6s8;s7;s6;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000074525 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,10,9,8,5,6,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s1s2;s4;s6s8;s7;s6;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16543.inp" -scrdir="/scratch/" chk=000074525-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000019 0.000007 0.012183 0.003748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110324e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.2827324373 130 304 130 39 39 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 0 136.1097 AuxInfo=1/0/N:11,10,9,8,5,6,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s1s2;s4;s6s8;s7;s6;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280870 0.000000 1.403722 2.342107 0.000000 2.244868 1.416708 1.435420 0.000000 2.579646 3.682757 1.410377 2.496373 0.000000 3.787103 4.240007 2.417528 2.841779 1.414518 0.000000 1.408158 1.343935 2.272781 2.195303 3.667222 4.617452 0.000000 3.586159 2.566778 2.459230 1.413037 2.889320 2.488880 3.584136 0.000000 4.152958 3.788145 2.781471 2.420008 2.462636 1.432128 4.563118 1.408267 0.000000 2.547965 2.528981 3.707418 3.659298 5.058856 6.094447 1.498197 5.010215 6.053293 0.000000 5.117702 5.759820 3.825039 4.361425 2.550421 1.520298 6.078686 3.864087 2.551637 7.532245 0.000000 1.018290 3.251369 2.169136 3.238176 2.976117 4.336296 2.166505 4.533616 4.941215 2.840494 5.498748 0.000000 2.948058 4.538614 2.197327 3.495330 1.096042 2.183434 4.251413 3.985355 3.459813 5.494405 2.766535 2.968879 0.000000 4.424116 2.882529 3.456193 2.180164 3.983562 3.484295 4.120764 1.094242 2.189775 5.411224 4.741148 5.417166 5.079596 0.000000 5.247989 4.713021 3.878181 3.415782 3.444391 2.178987 5.597761 2.166788 1.096906 7.074343 2.727296 6.035482 4.351128 2.517233 0.000000 3.428857 2.630700 4.384141 3.983613 5.786221 6.664949 2.121836 5.195060 6.397901 1.100250 8.154920 3.878287 6.352700 5.375417 7.343208 0.000000 2.892731 3.257386 4.135241 4.266346 5.399780 6.514105 2.168910 5.624450 6.587030 1.106362 7.896345 2.944945 5.712500 6.077632 7.623569 1.789016 0.000000 2.895187 3.255643 4.136601 4.265764 5.401773 6.515298 2.169027 5.623376 6.586875 1.106381 7.898232 2.948773 5.715442 6.075573 7.623057 1.788909 1.787517 0.000000 5.779581 6.257971 4.472028 4.862354 3.288867 2.180946 6.668196 4.205364 2.864699 8.128939 1.106467 6.197179 3.542748 4.964021 2.771609 8.702552 8.604961 8.420791 0.000000 5.182792 6.232353 4.060070 4.900395 2.656737 2.184445 6.323931 4.670635 3.479002 7.702314 1.103885 5.359601 2.409829 5.635566 3.802924 8.442176 7.982638 7.983476 1.784543 0.000000 5.773331 6.256584 4.467572 4.861784 3.283111 2.180849 6.663892 4.209279 2.870842 8.123745 1.106542 6.189150 3.533712 4.970058 2.783366 8.698116 8.412310 8.601825 1.779059 1.784509 0.000000 C9H10N2 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 0 136.1097 AuxInfo=1/0/N:11,10,9,8,5,6,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s1s2;s4;s6s8;s7;s6;s1;s5;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2632930 0.6893558 0.5732679 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= 3741 NPrTT= 19176 LenC2= 3550 LenP2D= 12689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.62D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.659885876363 -457.685772397995 -0.025886521631 -457.806316417018 -0.120544019024 -457.452866980063 0.353449436955 -457.831570989430 -0.378704009367 -457.865111133940 -0.033540144510 -457.865714126320 -0.000602992380 -457.865722306384 -0.000008180063 -457.865728324967 -0.000006018583 -457.865708912365 0.000019412602 -457.865708982527 -0.000000070162 -457.865709030525 -0.000000047998 -457.865709074190 -0.000000043665 -457.865709077150 -0.000000002960 -457.865709077239 -0.000000000089 -457.865709077276 -0.000000000037 -457.865709077287 -0.000000000011 -457.865709077 17 4.555816084076e+02 -2.186733202908e+03 7.120031529860e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 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= 5.38D-15 1.52D-09 XBig12= 3.49D+02 1.20D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 9.34D+01 1.72D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 4.38D-01 1.09D-01. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 1.35D-04 1.86D-03. 41 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 1.33D-08 2.20D-05. 9 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 1.74D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 7.77D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 304 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.860 -5.358 107.904 -0.018 0.001 54.349 300.999 -15.873 234.598 -0.035 0.014 83.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT581S Tue Jun 6 15:48:54 2017 -14.04779 -13.98005 -9.96733 -9.93958 -9.91824 -9.91125 -9.90578 -9.90445 -9.89790 -9.89366 -9.88905 -0.92931 -0.79916 -0.76762 -0.70408 -0.67487 -0.65584 -0.60303 -0.56567 -0.53901 -0.52264 -0.47878 -0.44617 -0.41300 -0.40564 -0.39302 -0.38092 -0.37000 -0.36200 -0.35568 -0.35425 -0.33360 -0.31339 -0.30295 -0.28424 -0.26281 -0.21136 -0.19929 -0.19106 -0.04196 -0.01349 0.01558 0.04981 0.08664 0.10127 0.10824 0.11670 0.13020 0.13847 0.14984 0.15569 0.15913 0.16693 0.17966 0.18153 0.18303 0.19502 0.20913 0.22484 0.23723 0.25098 0.25366 0.25557 0.27538 0.28964 0.29046 0.31933 0.33474 0.33880 0.35297 0.36214 0.36874 0.37458 0.38775 0.39141 0.39671 0.40968 0.41471 0.42967 0.43991 0.44662 0.47088 0.48048 0.49990 0.50614 0.52724 0.53822 0.59029 0.61527 0.63491 0.63730 0.64044 0.67026 0.69666 0.73486 0.78696 0.80858 0.83644 0.88946 0.90455 0.91311 0.94076 0.96740 0.97948 1.02131 1.03115 1.05434 1.07075 1.08791 1.10515 1.12210 1.15363 1.18222 1.25627 1.28973 1.32824 1.41901 1.43841 1.48138 22.32741 22.46147 22.55100 22.58746 22.62156 22.63397 22.65836 22.70631 22.78873 31.48782 31.56803 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 N N C C C C C C C C C H H H H H H H H H H -0.460423 -0.073189 0.315091 -0.018761 -0.567198 0.493114 0.184243 -0.335570 -0.360491 -0.783085 -0.818350 0.303990 0.234650 0.244452 0.226101 0.271951 0.231851 0.232032 0.229765 0.219825 0.230000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.156433 -0.073189 0.315091 -0.018761 -0.332548 0.493114 0.184243 -0.091118 -0.134390 -0.047251 -0.138759 0.00000 8.23629863e-02 -1.46934090e+00 1.12471947e-04 1.68860482e+02 -5.35762549e+00 1.07904384e+02 -1.83747415e-02 1.13360021e-03 5.43490197e+01 -5.3170 0.0001 0.0004 0.0005 2.2229 4.4340 66.0845 88.2817 108.3932 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 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