Gaussian 09 GINC-KIMIK2072 CBGUSER 000133794 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONNC3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s6;s3s9;s4s10s11;s7;s7;s8;s8;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23788.inp" -scrdir="/scratch/" chk=000133794.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 000133794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 5 7 6 8 11 19 20 12 21 22 6 9 10 8 13 14 15 16 11 17 12 18 12 1.3704 1.4303 1.3706 1.4303 1.4133 1.0118 1.0094 1.4132 1.0095 1.0117 1.3971 1.3951 1.3952 1.5162 1.0943 1.097 1.0945 1.0971 1.3951 1.0876 1.3951 1.0876 1.3954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 11 11 19 12 12 21 1 1 6 2 2 5 1 1 1 8 8 13 2 2 2 7 7 15 5 5 11 6 6 12 3 3 9 4 4 10 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 19 20 20 21 22 22 6 9 9 5 10 10 8 13 14 13 14 14 7 15 16 15 16 16 11 17 17 12 18 18 9 12 12 10 11 11 111.8966 111.8839 119.553 121.1334 119.2921 121.1359 119.5594 119.2795 122.8236 117.121 120.0537 122.8199 117.1131 120.0654 110.2603 107.6989 108.6207 110.3276 111.6236 108.1952 110.2637 107.6978 108.6237 110.319 111.6237 108.1985 119.817 119.7784 120.4013 119.8136 119.7817 120.4013 119.0219 120.8631 120.1147 119.0207 120.8725 120.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 8 8 6 6 6 19 19 20 20 21 21 22 22 1 1 9 9 1 1 6 6 2 2 5 5 1 1 1 13 13 13 14 14 14 5 5 17 17 6 6 18 18 3 3 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 7 7 7 6 6 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 6 9 8 13 14 5 10 7 15 16 9 12 9 12 10 11 10 11 2 10 2 10 11 17 11 17 12 18 12 18 2 15 16 2 15 16 2 15 16 3 12 3 12 4 11 4 11 4 10 4 10 15.5805 -164.8916 -46.1916 -166.622 76.416 15.5964 -164.8612 -46.208 -166.6293 76.4038 -0.6319 179.567 -178.9316 1.2673 -178.8643 1.3627 -0.705 179.5219 1.1508 -178.3786 -178.3637 2.1069 179.0071 -0.3417 -1.4513 179.1999 178.9977 -0.3438 -1.4466 179.2118 64.082 -177.0847 -56.7513 -177.0801 -58.2468 62.0866 -56.7451 62.0882 -177.5784 -179.6586 0.144 -0.314 179.4886 -179.6358 0.1391 -0.2984 179.4765 0.0825 -179.6881 -179.7164 0.513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4042 LenP2D= 14345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.05D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01017 0.01405 0.01517 0.01806 0.01809 0.01967 0.02005 0.02021 0.02126 0.02153 0.02154 0.02154 0.02156 0.03067 0.03167 0.04923 0.05390 0.05816 0.06562 0.10435 0.11498 0.11903 0.12747 0.13942 0.15807 0.15998 0.16000 0.16000 0.16164 0.19138 0.19902 0.22703 0.23964 0.24969 0.24990 0.24995 0.25661 0.29974 0.30914 0.34010 0.34303 0.34334 0.34654 0.35096 0.35195 0.39681 0.39853 0.42095 0.42362 0.43497 0.45408 0.45677 0.45801 0.46070 0.46442 0.46969 0.48053 0.48521 0.49240 0.59057 RFO step: Lambda=-1.32523680D-06. 1 2 0.00084622 0.00000072 0.00000092 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.68973 2.78880 2.68972 2.78880 2.67734 1.92548 1.93155 2.67738 1.93156 1.92549 2.67756 2.66601 2.66601 2.89857 2.08309 2.09463 2.08309 2.09462 2.66711 2.07044 2.66710 2.07044 2.71241 1.96020 1.96023 2.05098 2.03258 2.01640 2.03258 2.05095 2.01636 2.13637 2.05433 2.09229 2.13639 2.05433 2.09227 1.92191 1.84289 1.91230 1.94841 1.91997 1.91687 1.92192 1.84288 1.91229 1.94841 1.91997 1.91687 2.10536 2.06548 2.11223 2.10537 2.06549 2.11222 2.14227 2.05598 2.08445 2.14227 2.05597 2.08445 0.27639 -2.88619 -0.81474 -2.92055 1.29924 0.27620 -2.88639 -0.81456 -2.92038 1.29942 0.00127 -3.10639 -2.50021 0.67531 -2.49980 0.67572 0.00156 -3.10611 0.01165 -3.10850 -3.10851 0.05452 3.13656 -0.02089 -0.02547 3.10027 3.13652 -0.02091 -0.02552 3.10024 1.11814 -3.12391 -0.99125 -3.12392 -1.08278 1.04988 -0.99126 1.04988 -3.10065 -3.13919 -0.03206 0.01869 3.12582 -3.13914 -0.03201 0.01872 3.12585 -0.00493 -3.11375 -3.11375 0.06061 0.00014 -0.00014 0.00014 -0.00014 0.00012 0.00002 0.00012 0.00011 0.00012 0.00002 -0.00022 -0.00023 -0.00023 -0.00003 0.00001 -0.00009 0.00001 -0.00009 0.00005 -0.00006 0.00005 -0.00006 0.00011 0.00000 0.00000 0.00013 -0.00009 0.00000 -0.00010 0.00013 0.00000 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 0.00001 0.00007 -0.00009 -0.00012 0.00009 0.00004 0.00002 0.00007 -0.00009 -0.00012 0.00009 0.00004 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00011 0.00017 -0.00006 -0.00011 0.00017 -0.00006 0.00004 0.00001 0.00000 0.00010 0.00006 0.00004 0.00001 0.00000 0.00010 0.00006 0.00004 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00003 0.00006 0.00004 0.00006 0.00009 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00036 0.00001 0.00036 0.00015 -0.00001 0.00005 0.00015 0.00005 -0.00001 -0.00032 0.00004 0.00004 -0.00037 -0.00005 -0.00017 -0.00005 -0.00017 -0.00016 -0.00008 -0.00016 -0.00008 -0.00004 -0.00022 -0.00022 0.00014 -0.00040 0.00025 -0.00039 0.00014 0.00025 0.00009 -0.00016 0.00006 0.00009 -0.00015 0.00006 -0.00010 0.00011 -0.00033 0.00000 0.00018 0.00013 -0.00010 0.00011 -0.00033 0.00000 0.00018 0.00013 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00004 0.00012 -0.00017 0.00004 0.00012 -0.00016 0.00004 0.00027 0.00011 -0.00035 -0.00036 -0.00040 0.00027 0.00011 -0.00035 -0.00035 -0.00040 -0.00031 -0.00029 -0.00039 -0.00037 -0.00038 -0.00036 -0.00030 -0.00028 -0.00033 -0.00016 -0.00016 0.00000 0.00012 0.00017 -0.00004 0.00001 0.00012 0.00017 -0.00004 0.00001 0.00042 0.00048 0.00077 0.00048 0.00055 0.00084 0.00077 0.00084 0.00113 0.00013 0.00011 0.00008 0.00006 0.00013 0.00011 0.00008 0.00005 -0.00018 -0.00016 -0.00016 -0.00014 0.00039 -0.00057 0.00039 -0.00057 0.00008 0.00002 0.00016 0.00006 0.00016 0.00002 -0.00012 -0.00047 -0.00047 0.00031 0.00010 -0.00006 0.00010 -0.00006 0.00034 -0.00008 0.00034 -0.00008 0.00039 -0.00014 -0.00016 0.00110 0.00037 0.00041 0.00036 0.00110 0.00041 0.00000 -0.00011 0.00010 -0.00001 -0.00011 0.00010 0.00014 0.00064 -0.00093 -0.00081 0.00057 0.00036 0.00014 0.00064 -0.00092 -0.00081 0.00057 0.00036 0.00008 0.00031 -0.00039 0.00007 0.00030 -0.00039 -0.00067 0.00088 -0.00018 -0.00067 0.00087 -0.00018 0.00089 0.00018 -0.00014 0.00037 0.00006 0.00094 0.00024 -0.00020 0.00032 0.00001 0.00282 0.00205 -0.00022 -0.00099 -0.00026 -0.00102 0.00276 0.00200 -0.00131 -0.00060 -0.00059 0.00012 0.00059 0.00014 -0.00009 -0.00054 0.00060 0.00015 -0.00008 -0.00053 0.00004 0.00042 0.00074 0.00043 0.00081 0.00112 0.00074 0.00112 0.00143 -0.00076 0.00004 -0.00031 0.00049 -0.00077 0.00003 -0.00031 0.00048 0.00144 0.00072 0.00071 -0.00001 0.00041 -0.00021 0.00040 -0.00021 0.00023 0.00001 0.00021 0.00021 0.00021 0.00001 -0.00044 -0.00043 -0.00043 -0.00007 0.00005 -0.00024 0.00005 -0.00023 0.00018 -0.00017 0.00018 -0.00017 0.00035 -0.00037 -0.00038 0.00124 -0.00003 0.00066 -0.00004 0.00124 0.00066 0.00009 -0.00026 0.00016 0.00008 -0.00026 0.00016 0.00004 0.00075 -0.00125 -0.00081 0.00076 0.00049 0.00004 0.00075 -0.00125 -0.00081 0.00076 0.00049 -0.00002 0.00036 -0.00035 -0.00002 0.00036 -0.00035 -0.00055 0.00071 -0.00014 -0.00055 0.00071 -0.00013 0.00116 0.00029 -0.00050 0.00001 -0.00034 0.00121 0.00035 -0.00055 -0.00003 -0.00039 0.00250 0.00175 -0.00061 -0.00136 -0.00064 -0.00138 0.00245 0.00171 -0.00164 -0.00076 -0.00075 0.00013 0.00071 0.00031 -0.00013 -0.00053 0.00072 0.00032 -0.00012 -0.00052 0.00046 0.00091 0.00151 0.00091 0.00136 0.00196 0.00151 0.00196 0.00256 -0.00063 0.00015 -0.00023 0.00055 -0.00063 0.00013 -0.00023 0.00054 0.00127 0.00056 0.00055 -0.00015 2.69013 2.78859 2.69013 2.78859 2.67757 1.92550 1.93176 2.67760 1.93177 1.92550 2.67712 2.66558 2.66558 2.89850 2.08314 2.09439 2.08314 2.09439 2.66729 2.07027 2.66728 2.07027 2.71276 1.95983 1.95985 2.05222 2.03254 2.01707 2.03254 2.05218 2.01702 2.13646 2.05407 2.09245 2.13648 2.05407 2.09244 1.92194 1.84363 1.91104 1.94759 1.92073 1.91736 1.92195 1.84363 1.91104 1.94760 1.92072 1.91736 2.10534 2.06585 2.11188 2.10535 2.06585 2.11188 2.14172 2.05669 2.08431 2.14172 2.05668 2.08432 0.27754 -2.88590 -0.81524 -2.92054 1.29890 0.27741 -2.88603 -0.81511 -2.92041 1.29903 0.00377 -3.10464 -2.50083 0.67395 -2.50045 0.67434 0.00401 -3.10439 0.01001 -3.10927 -3.10927 0.05464 3.13727 -0.02058 -0.02560 3.09974 3.13724 -0.02060 -0.02564 3.09972 1.11860 -3.12300 -0.98975 -3.12301 -1.08142 1.05183 -0.98975 1.05184 -3.09809 -3.13982 -0.03191 0.01846 3.12637 -3.13978 -0.03188 0.01849 3.12639 -0.00366 -3.11319 -3.11320 0.06046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000075 0.002861 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.764023e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 5 7 6 8 11 19 20 12 21 22 6 9 10 8 13 14 15 16 11 17 12 18 12 1.4233 1.4758 1.4233 1.4758 1.4168 1.0189 1.0221 1.4168 1.0221 1.0189 1.4169 1.4108 1.4108 1.5339 1.1023 1.1084 1.1023 1.1084 1.4114 1.0956 1.4114 1.0956 1.4353 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 11 11 19 12 12 21 1 1 6 2 2 5 1 1 1 8 8 13 2 2 2 7 7 15 5 5 11 6 6 12 3 3 9 4 4 10 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 19 20 20 21 22 22 6 9 9 5 10 10 8 13 14 13 14 14 7 15 16 15 16 16 11 17 17 12 18 18 9 12 12 10 11 11 112.3109 112.3128 117.5127 116.458 115.5314 116.4585 117.5106 115.5292 122.4051 117.7045 119.8795 122.4063 117.7043 119.8785 110.1171 105.5896 109.5667 111.6354 110.0063 109.8286 110.1178 105.5894 109.5663 111.6357 110.0061 109.8284 120.6282 118.3434 121.022 120.6287 118.3436 121.0214 122.7429 117.7987 119.4302 122.7431 117.7985 119.4303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 7 7 5 5 5 8 8 6 6 6 19 19 20 20 21 21 22 22 1 1 9 9 1 1 6 6 2 2 5 5 1 1 1 13 13 13 14 14 14 5 5 17 17 6 6 18 18 3 3 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 7 7 7 6 6 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 6 9 8 13 14 5 10 7 15 16 9 12 9 12 10 11 10 11 2 10 2 10 11 17 11 17 12 18 12 18 2 15 16 2 15 16 2 15 16 3 12 3 12 4 11 4 11 4 10 4 15.8357 -165.3668 -46.6814 -167.3353 74.4411 15.8252 -165.3778 -46.6711 -167.3255 74.4515 0.0725 -177.9833 -143.2517 38.6925 -143.2283 38.7158 0.0892 -177.9667 0.6676 -178.1041 -178.1046 3.1237 179.7116 -1.1969 -1.4592 177.6323 179.7094 -1.1982 -1.4619 177.6305 64.0645 -178.987 -56.7946 -178.9873 -62.0388 60.1536 -56.7948 60.1537 -177.6539 -179.8622 -1.8369 1.0708 179.0962 -179.8597 -1.8342 1.0724 179.0979 -0.2822 -178.4048 -178.4046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONNC3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s6;s3s9;s4s10s11;s7;s7;s8;s8;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942509 0.000000 4.907885 5.673463 0.000000 5.673478 4.907901 2.756844 0.000000 1.423343 2.489004 3.765149 4.251849 0.000000 2.488992 1.423341 4.251838 3.765175 1.416905 0.000000 1.475768 2.467338 6.139641 6.422037 2.408039 2.770582 0.000000 2.467328 1.475768 6.422072 6.139709 2.770620 2.408064 1.533856 0.000000 2.425562 3.766656 2.482403 3.734116 1.410790 2.447370 3.700139 4.168928 0.000000 3.766641 2.425559 3.734097 2.482423 2.447358 1.410791 4.168876 3.700179 2.823319 0.000000 3.730500 4.258385 1.416788 2.442206 2.451763 2.835911 4.846614 5.033320 1.411371 2.458250 0.000000 4.258377 3.730498 2.442191 1.416810 2.835900 2.451768 5.033265 4.846661 2.458251 1.411370 1.435346 0.000000 2.065766 3.435352 6.962885 7.449416 3.307041 3.816102 1.102324 2.194227 4.482454 5.224731 5.736269 6.046002 0.000000 2.121831 2.698866 6.319092 6.488975 2.790398 3.017589 1.108428 2.178225 3.996969 4.290378 5.045179 5.155280 1.809047 0.000000 3.435345 2.065763 7.449414 6.962910 3.816117 3.307038 2.194230 1.102324 5.224752 4.482457 6.046021 5.736276 2.573395 2.540193 0.000000 2.698848 2.121825 6.489156 6.319310 3.017702 2.790507 2.178222 1.108427 4.290548 3.997135 5.155475 5.045369 2.540186 3.097096 1.809043 0.000000 2.609604 4.642682 2.754016 4.626462 2.158331 3.429191 4.043148 4.782920 1.095629 3.918595 2.187747 3.461354 4.617928 4.375980 5.840557 4.836351 0.000000 4.642671 2.609603 4.626439 2.754020 3.429184 2.158334 4.782876 4.043191 3.918595 1.095630 3.461350 2.187739 5.840539 4.836197 4.617934 4.376145 5.013666 0.000000 4.988780 6.243669 1.018922 3.775445 4.067256 4.830242 6.336125 6.809147 2.665952 4.543326 2.092657 3.355559 7.046812 6.544110 7.865974 6.840167 2.509531 5.507587 0.000000 5.703671 6.163151 1.022134 2.515026 4.489831 4.774153 6.896715 7.005662 3.306603 4.032662 2.083859 2.663731 7.740969 7.126652 8.021770 6.992410 3.651949 4.778134 1.726477 0.000000 6.163190 5.703611 2.515267 1.022137 4.774182 4.489814 7.005574 6.896727 4.032762 3.306547 2.663867 2.083886 8.021731 6.992115 7.740898 7.126868 4.778271 3.651820 3.478141 2.228642 0.000000 6.243658 4.988758 3.775444 1.018926 4.830229 4.067250 6.809100 6.336141 4.543327 2.665944 3.355560 2.092658 7.865951 6.840023 7.046795 6.544229 5.507594 2.509507 4.794172 3.477871 1.726462 0.000000 2.0735186 0.6373970 0.4961103 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4032 LenP2D= 14249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.69D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.868344281337 -569.931324795490 -0.062980514153 -570.038065629473 -0.106740833983 -570.038779376112 -0.000713746639 -570.048337633181 -0.009558257068 -570.049055315194 -0.000717682013 -570.049075403386 -0.000020088192 -570.049080185767 -0.000004782381 -570.048886382288 0.000193803479 -570.048886794794 -0.000000412506 -570.048886740369 0.000000054425 -570.048886818770 -0.000000078401 -570.048886823578 -0.000000004808 -570.048886823805 -0.000000000227 -570.048886823817 -0.000000000012 -570.048886824 15 5.681720744152e+02 -2.749167937736e+03 9.026469890133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.87630042e-01 -1.82513178e-04 9.47688166e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015539562 -0.029973479 -0.007295947 0.015472401 0.029864552 0.007290000 0.002993150 0.005111460 0.000454485 0.002838813 -0.005183718 -0.000449149 -0.021335171 -0.001963791 -0.002108952 -0.021252860 0.002086769 0.002110005 0.018301514 -0.001213949 0.002524678 0.018396599 0.001294305 -0.002491516 0.000616111 -0.001144556 0.000495636 0.000659155 0.001102060 -0.000484217 -0.017177060 -0.029660250 -0.002397258 -0.017089345 0.029634306 0.002374245 0.003770670 -0.004586230 -0.002001053 0.001283665 0.005556026 0.007702786 0.003677160 0.004533030 0.001962358 0.001279226 -0.005547455 -0.007695042 0.002062247 -0.004627763 0.000134305 0.002069947 0.004630985 -0.000133507 -0.001992443 -0.001657359 -0.000060460 -0.004105386 -0.003699142 -0.000630701 -0.004033030 0.003724082 0.000633683 -0.001974926 0.001720117 0.000065620 0.029973479 0.010156676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -570.064499627211 -570.064757722519 -0.000258095308 -570.064734781481 0.000022941038 -570.064822262664 -0.000087481184 -570.064823301800 -0.000001039136 -570.064641133931 0.000182167869 -570.064641249536 -0.000000115605 -570.064641313300 -0.000000063764 -570.064641535652 -0.000000222353 -570.064641538913 -0.000000003260 -570.064641539153 -0.000000000240 -570.064641539189 -0.000000000036 -570.064641539203 -0.000000000014 -570.064641539 13 5.673747941746e+02 -2.723745297870e+03 8.904480671215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.779672 -18.779672 -13.994802 -13.994796 -9.953781 -9.953691 -9.942340 -9.942053 -9.931107 -9.930869 -9.888425 -9.888406 -0.970996 -0.937424 -0.843847 -0.803890 -0.750065 -0.687344 -0.663104 -0.625190 -0.588033 -0.556388 -0.510479 -0.485860 -0.477702 -0.460248 -0.442159 -0.428504 -0.426541 -0.402722 -0.374146 -0.373692 -0.370898 -0.361295 -0.329767 -0.326273 -0.316309 -0.298836 -0.275870 -0.256515 -0.242254 -0.204839 -0.173607 -0.139251 -0.013447 0.008294 0.031880 0.054999 0.085619 0.092288 0.092766 0.108291 0.117309 0.126631 0.130811 0.141897 0.163310 0.171301 0.173344 0.180009 0.201690 0.202801 0.220203 0.231007 0.254176 0.257931 0.267679 0.269113 0.280770 0.306215 0.311804 0.318049 0.331594 0.334862 0.350439 0.363179 0.386136 0.390624 0.406077 0.411404 0.414551 0.430369 0.437211 0.439577 0.440766 0.449988 0.460309 0.485978 0.515002 0.532389 0.537269 0.556274 0.567589 0.621842 0.636097 0.660681 0.675647 0.695266 0.728487 0.736279 0.791138 0.829012 0.846415 0.851094 0.872454 0.895175 0.916409 0.926534 0.949461 0.956170 0.978068 1.010312 1.045006 1.059384 1.066617 1.089557 1.098168 1.126293 1.143335 1.184278 1.186116 1.254170 1.323469 1.387687 1.416629 1.521430 1.781412 1.793754 22.282987 22.484773 22.553789 22.581175 22.613977 22.666642 22.713028 22.798115 31.491269 31.521935 41.568764 41.573182 29.116677 29.116750 22.047476 22.048109 15.959086 15.957421 15.956214 15.955417 15.957305 15.955920 15.953012 15.955122 2.362977 2.672198 1.769630 1.948631 1.620563 1.688300 1.713231 1.921582 1.715440 1.461965 1.610564 1.297562 1.568869 1.416824 1.404892 1.399467 1.649608 1.468851 1.349014 1.261413 1.448473 1.484723 1.478758 1.481676 2.354734 1.483387 1.676108 1.713825 1.998788 1.890373 1.611404 1.785062 1.500223 1.874142 2.136212 1.374277 1.713652 1.474009 1.543599 1.242777 1.380609 1.653493 1.278923 1.737389 1.436925 1.940113 1.324940 1.651574 1.776197 1.525819 2.184492 2.069375 1.315645 1.553104 1.209387 1.283097 1.191496 1.687868 1.551966 1.953697 1.428738 1.269181 1.442217 1.869986 2.236714 2.284487 2.242785 2.441427 1.873737 2.063547 1.768280 2.131023 1.969901 1.757643 1.896428 2.159960 2.181804 1.751833 2.119012 1.925200 1.915549 2.991519 2.589422 1.907101 3.196481 2.216666 2.005005 2.214135 2.610093 2.734526 2.731983 2.734614 2.887136 2.773357 3.001143 3.207636 3.107069 2.837562 2.770592 2.890703 2.936349 2.688343 2.973855 2.854928 2.536859 2.879906 2.795413 2.880663 2.830223 2.581458 2.729303 2.887973 3.525779 3.700573 5.455136 5.439666 57.409134 57.409442 57.411620 57.382737 57.405043 57.393926 57.398314 57.383490 80.072302 80.069711 105.842694 105.839840 5.673747941746D+02 PT1397.600S Sat Jul 8 01:23:32 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 22 O O N N C C C C C C C C H H H H H H H H H H -0.238038 -0.238105 -0.722391 -0.722346 0.227754 0.227540 -0.337915 -0.337926 -0.587863 -0.587926 0.386380 0.386359 0.223032 0.224906 0.222964 0.224911 0.237295 0.237304 0.305940 0.281088 0.281098 0.305938 0.00000 -9.95369 -9.94234 -9.94205 -9.93111 -9.93087 -9.88843 -9.88841 -0.97100 -0.93742 -0.84385 -0.80389 -0.75007 -0.68734 -0.66310 -0.62519 -0.58803 -0.55639 -0.51048 -0.48586 -0.47770 -0.46025 -0.44216 -0.42850 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.77967 -18.77967 -13.99480 -13.99480 -9.95378 -9.95369 -9.94234 -9.94205 -9.93111 -9.93087 -9.88843 -9.88841 -0.97100 -0.93742 -0.84385 -0.80389 -0.75007 -0.68734 -0.66310 -0.62519 -0.58803 -0.55639 -0.51048 -0.48586 -0.47770 -0.46025 -0.44216 -0.42850 -0.42654 -0.40272 -0.37415 -0.37369 -0.37090 -0.36130 -0.32977 -0.32627 -0.31631 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0.93755 0.11285 0.10220 0.16158 1.17425 0.81413 0.73813 0.56345 0.89442 0.92718 0.83411 0.14236 0.17125 0.27826 1.17425 0.81413 0.73813 0.56344 0.89442 0.92718 0.83410 0.14235 0.17124 0.27826 1.17434 0.81409 0.75730 0.34378 0.85152 0.89802 0.83196 -0.04363 -0.12377 0.20633 1.17434 0.81409 0.75729 0.34379 0.85150 0.89802 0.83198 -0.04365 -0.12377 0.20635 0.51337 0.26634 0.51103 0.26530 0.51337 0.26634 0.51103 0.26530 0.51106 0.25251 0.51106 0.25251 0.49830 0.20838 0.49476 0.20555 0.49476 0.20556 0.49830 0.20838 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 O O N N C C C C C C C C H H H H H H H H H H -0.270323 -0.270323 -0.689029 -0.689053 0.248961 0.248945 -0.315515 -0.315499 -0.537543 -0.537524 0.290070 0.290061 0.220291 0.223667 0.220287 0.223666 0.236435 0.236434 0.293312 0.299689 0.299678 0.293314 0.00000 -3.52278165e-01 5.42885031e-05 1.67586210e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8954 0.0001 0.0004 0.8954 -47.5271 -66.5704 -73.4840 -0.0001 -0.0018 1.6733 15.0001 -4.0432 -10.9568 -0.0001 -0.0018 1.6733 6.5534 0.0010 0.0084 -35.4167 0.0015 0.0082 9.8333 0.0031 0.0037 -11.6363 -1658.8439 -581.4176 -102.9048 -0.0010 0.0254 -0.0085 9.3754 0.0648 2.6743 -390.4134 -366.2438 -139.7037 33.4297 0.0278 -0.0092 0 -570.0646415 5.522E-9 1.318E-4 11.1521913,-3.0060423,-8.146149,-0.0000877,-0.0013014,1.2440407 C01 [X(C8H10N2O2)] -0.3522782 0.0000543 0.0001676 @ 0.000198843 -0.000021148 0.000056647 0.000199686 0.000021680 -0.000053734 0.000106792 -0.000286386 -0.000008030 0.000111548 0.000286212 0.000007540 -0.000335085 0.000286268 0.000089533 -0.000337090 -0.000287176 -0.000089985 -0.000042604 -0.000011260 0.000117115 -0.000044582 0.000011124 -0.000118647 0.000337764 -0.000052441 0.000003671 0.000336046 0.000054176 -0.000005084 -0.000026074 0.000137525 0.000043234 -0.000028260 -0.000136259 -0.000041657 0.000069264 0.000095755 -0.000052771 -0.000126377 -0.000102097 -0.000077245 0.000070010 -0.000095263 0.000052896 -0.000126355 0.000101482 0.000077094 -0.000059070 0.000062464 -0.000010185 -0.000058605 -0.000062499 0.000009847 -0.000066485 -0.000021210 0.000037946 -0.000056925 0.000094100 -0.000066005 -0.000055798 -0.000094283 0.000065066 -0.000066642 0.000019234 -0.000037245 156.09779999999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONNC3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s6;s3s9;s4s10s11;s7;s7;s8;s8;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000133794 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONNC3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s6;s3s9;s4s10s11;s7;s7;s8;s8;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24491.inp" -scrdir="/scratch/" chk=000133794-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 000133794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000338 0.000131 0.005883 0.001607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.071776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.8577917783 140 328 140 44 44 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 22 22 22 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 0 156.09779999999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONNC3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s6;s3s9;s4s10s11;s7;s7;s8;s8;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942509 0.000000 4.907885 5.673463 0.000000 5.673477 4.907901 2.756844 0.000000 1.423343 2.489003 3.765149 4.251849 0.000000 2.488992 1.423341 4.251837 3.765174 1.416904 0.000000 1.475769 2.467338 6.139641 6.422037 2.408039 2.770582 0.000000 2.467328 1.475768 6.422072 6.139709 2.770619 2.408065 1.533856 0.000000 2.425562 3.766656 2.482402 3.734116 1.410791 2.447369 3.700140 4.168929 0.000000 3.766641 2.425559 3.734098 2.482423 2.447357 1.410791 4.168876 3.700179 2.823319 0.000000 3.730499 4.258385 1.416788 2.442206 2.451763 2.835910 4.846614 5.033320 1.411371 2.458250 0.000000 4.258376 3.730499 2.442191 1.416811 2.835900 2.451767 5.033265 4.846661 2.458250 1.411370 1.435345 0.000000 2.065766 3.435351 6.962885 7.449415 3.307041 3.816102 1.102324 2.194227 4.482455 5.224731 5.736269 6.046002 0.000000 2.121831 2.698865 6.319093 6.488975 2.790398 3.017589 1.108428 2.178224 3.996969 4.290378 5.045180 5.155281 1.809046 0.000000 3.435346 2.065763 7.449415 6.962910 3.816117 3.307039 2.194230 1.102324 5.224753 4.482457 6.046021 5.736276 2.573395 2.540193 0.000000 2.698850 2.121825 6.489156 6.319310 3.017702 2.790507 2.178223 1.108428 4.290549 3.997135 5.155475 5.045369 2.540186 3.097096 1.809044 0.000000 2.609604 4.642682 2.754015 4.626462 2.158332 3.429190 4.043149 4.782921 1.095629 3.918595 2.187747 3.461353 4.617928 4.375981 5.840557 4.836352 0.000000 4.642670 2.609603 4.626439 2.754020 3.429183 2.158334 4.782876 4.043190 3.918595 1.095629 3.461350 2.187740 5.840538 4.836196 4.617934 4.376144 5.013665 0.000000 4.988779 6.243669 1.018921 3.775445 4.067256 4.830241 6.336125 6.809147 2.665952 4.543326 2.092657 3.355558 7.046811 6.544110 7.865974 6.840167 2.509531 5.507586 0.000000 5.703671 6.163151 1.022134 2.515026 4.489832 4.774152 6.896716 7.005663 3.306603 4.032662 2.083859 2.663731 7.740969 7.126653 8.021771 6.992411 3.651949 4.778134 1.726477 0.000000 6.163190 5.703611 2.515267 1.022137 4.774183 4.489814 7.005574 6.896728 4.032762 3.306547 2.663867 2.083887 8.021731 6.992116 7.740899 7.126869 4.778271 3.651820 3.478141 2.228642 0.000000 6.243658 4.988759 3.775444 1.018926 4.830229 4.067250 6.809100 6.336141 4.543327 2.665944 3.355559 2.092659 7.865950 6.840023 7.046796 6.544229 5.507593 2.509507 4.794172 3.477871 1.726462 0.000000 C8H10N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22OONNC3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s6;s3s9;s4s10s11;s7;s7;s8;s8;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0735186 0.6373970 0.4961103 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4032 LenP2D= 14249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.69D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.900363729807 -569.952329501870 -0.051965772062 -570.050468419356 -0.098138917487 -570.052711590423 -0.002243171066 -570.063950534672 -0.011238944249 -570.064790086702 -0.000839552031 -570.064822359402 -0.000032272699 -570.064828760453 -0.000006401051 -570.064642446195 0.000186314258 -570.064642778970 -0.000000332775 -570.064642748648 0.000000030322 -570.064642828885 -0.000000080237 -570.064642835349 -0.000000006464 -570.064642835680 -0.000000000330 -570.064642835741 -0.000000000061 -570.064642835732 0.000000000009 -570.064642836 16 5.673747949190e+02 -2.723745322571e+03 8.904480930379e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.73D+02 1.43D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.21D+02 1.99D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 5.74D-01 1.20D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 4.22D-04 2.28D-03. 46 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 5.34D-08 3.19D-05. 5 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 6.84D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 1.24D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.838 0.001 107.923 0.001 -0.155 55.847 303.322 0.003 222.982 0.003 -3.016 84.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT699.400S Sat Jul 8 01:26:48 2017 -18.77967 -18.77967 -13.99480 -13.99480 -9.95378 -9.95369 -9.94234 -9.94205 -9.93111 -9.93087 -9.88842 -9.88841 -0.97100 -0.93742 -0.84385 -0.80389 -0.75006 -0.68734 -0.66310 -0.62519 -0.58803 -0.55639 -0.51048 -0.48586 -0.47770 -0.46025 -0.44216 -0.42850 -0.42654 -0.40272 -0.37415 -0.37369 -0.37090 -0.36129 -0.32977 -0.32627 -0.31631 -0.29884 -0.27587 -0.25651 -0.24225 -0.20484 -0.17361 -0.13925 -0.01345 0.00829 0.03188 0.05500 0.08562 0.09229 0.09277 0.10829 0.11731 0.12663 0.13081 0.14190 0.16331 0.17130 0.17334 0.18001 0.20169 0.20280 0.22020 0.23101 0.25418 0.25793 0.26768 0.26912 0.28077 0.30621 0.31180 0.31805 0.33160 0.33486 0.35044 0.36318 0.38614 0.39062 0.40608 0.41141 0.41455 0.43037 0.43721 0.43958 0.44076 0.44998 0.46031 0.48598 0.51500 0.53239 0.53727 0.55627 0.56759 0.62184 0.63610 0.66068 0.67565 0.69527 0.72849 0.73628 0.79114 0.82901 0.84642 0.85110 0.87245 0.89517 0.91641 0.92653 0.94946 0.95617 0.97807 1.01031 1.04501 1.05938 1.06662 1.08956 1.09817 1.12629 1.14334 1.18428 1.18612 1.25417 1.32347 1.38769 1.41663 1.52143 1.78141 1.79375 22.28299 22.48477 22.55379 22.58117 22.61398 22.66664 22.71303 22.79812 31.49127 31.52193 41.56876 41.57318 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 O O N N C C C C C C C C H H H H H H H H H H -0.270322 -0.270323 -0.689034 -0.689058 0.248965 0.248952 -0.315527 -0.315510 -0.537546 -0.537528 0.290076 0.290067 0.220294 0.223671 0.220290 0.223670 0.236434 0.236434 0.293313 0.299691 0.299679 0.293315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.270322 -0.270323 -0.096031 -0.096065 0.248965 0.248952 0.128438 0.128450 -0.301112 -0.301095 0.290076 0.290067 0.00000 3.52264909e-01 -5.86854607e-05 1.43641474e-04 1.64838010e+02 7.24058244e-04 1.07923006e+02 5.93570776e-04 -1.55476527e-01 5.58469942e+01 -13.2677 -7.3743 -0.0005 0.0003 0.0004 4.5733 90.1366 114.9035 173.9312 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 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 90.0896 114.9013 173.9309 206.6508 251.7234 270.2388 298.2586 331.9762 391.4475 406.9432 414.7054 435.2539 468.5940 501.5400 510.0537 534.6261 601.4418 625.0499 655.9905 704.0221 705.6757 721.5222 796.5962 830.6074 847.0622 877.9171 881.6766 1003.7265 1028.5844 1059.9831 1075.9654 1086.5896 1098.3815 1174.5224 1199.0386 1225.6133 1250.1727 1270.5575 1343.2598 1350.8604 1360.5046 1405.2334 1437.9858 1455.8289 1462.1016 1521.5861 1601.7800 1611.0931 1640.1510 1652.3750 2984.4338 2994.1482 3091.5192 3092.6884 3143.6276 3146.3256 3494.4146 3495.3502 3638.8613 3643.0731 3.4303 4.5013 1.3594 2.4242 2.9670 4.4477 3.4319 2.6619 5.0129 5.6859 6.3040 3.0139 1.1223 2.5465 8.9341 1.5065 1.1666 2.7540 6.6616 3.2183 3.5340 6.8635 3.6304 1.6216 1.4197 2.6578 3.4661 2.7996 3.4009 1.4900 1.3310 1.9591 6.9038 1.8820 1.2414 1.8315 1.1741 1.8407 1.8449 1.2953 2.6893 4.9260 2.9555 1.0961 1.3107 4.8003 8.2334 1.3406 1.1096 3.9647 1.0682 1.0617 1.0972 1.1033 1.0910 1.0918 1.0467 1.0464 1.0987 1.0993 0.0164 0.0350 0.0242 0.0610 0.1108 0.1914 0.1799 0.1728 0.4526 0.5548 0.6388 0.3364 0.1452 0.3774 1.3694 0.2537 0.2486 0.6339 1.6890 0.9398 1.0369 2.1052 1.3573 0.6592 0.6002 1.2069 1.5875 1.6618 2.1200 0.9863 0.9079 1.3628 4.9073 1.5297 1.0515 1.6209 1.0811 1.7508 1.9613 1.3927 2.9328 5.7312 3.6007 1.3688 1.6509 6.5481 12.4462 2.0502 1.7586 6.3779 5.6056 5.6077 6.1787 6.2177 6.3523 6.3678 7.5301 7.5320 8.5714 8.5962 13.8875 0.0055 11.9500 3.7680 1.4044 5.1107 0.5998 6.6013 35.8162 2.0685 0.0432 6.2193 4.4599 27.6701 2.8952 292.2007 351.8113 26.4269 11.8466 9.7147 16.3357 4.8868 1.9258 0.1888 78.6463 48.0097 7.9878 3.3415 55.5929 0.0709 27.4886 0.0016 12.7329 236.3421 6.6512 33.6858 34.5441 13.4551 26.1169 2.6062 20.5914 102.2674 3.4248 0.0127 15.5675 370.8958 4.7143 52.7067 80.7767 47.8614 65.4654 62.5739 47.8212 21.9690 14.8045 1.0395 4.0995 26.2105 35.1882 0.0444 8 8 7 7 6 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