Gaussian 09 GINC-KIMIK2101 CBGUSER 000145763 EM64L-G09RevD.01 21-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 164.20759999999996 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26SSNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s5;s2s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18822.inp" -scrdir="/scratch/" chk=000145763.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145763 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 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 2 7 8 5 9 19 6 10 20 7 11 12 8 13 14 15 16 17 18 21 22 23 24 25 26 2.0552 1.8163 1.809 1.4598 1.4556 1.0196 1.4598 1.4554 1.0196 1.5237 1.0974 1.0974 1.5235 1.0975 1.0973 1.0958 1.0958 1.096 1.0958 1.0949 1.0945 1.0948 1.0949 1.0945 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 1 5 5 9 6 6 10 3 3 3 7 7 11 4 4 4 8 8 13 1 1 1 5 5 15 2 2 2 6 6 17 3 3 3 21 21 22 4 4 4 24 24 25 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 9 19 19 10 20 20 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 21 22 23 22 23 23 24 25 26 25 26 26 101.5305 101.759 110.8269 109.6302 109.4313 110.8324 109.629 109.4371 109.8492 109.7466 109.536 110.0189 109.563 108.1005 109.8568 109.721 109.5286 110.0344 109.5823 108.0908 110.3396 108.9285 108.8982 110.0266 110.0274 108.5817 110.3462 109.0189 108.9926 109.97 109.9789 108.4966 111.5673 109.4339 111.2841 107.8573 109.1255 107.4259 111.5756 109.4362 111.2944 107.8594 109.1081 107.4198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 2 1 1 1 9 9 9 19 19 19 5 5 5 19 19 19 10 10 10 20 20 20 6 6 6 20 20 20 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 7 7 7 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 5 15 16 6 17 18 7 11 12 7 11 12 21 22 23 21 22 23 8 13 14 8 13 14 24 25 26 24 25 26 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 -90.0004 179.9964 -59.1242 59.1354 -179.9986 -59.1273 59.136 -178.4815 60.4356 -58.0952 60.616 -60.4668 -178.9976 -61.0374 179.6802 61.1085 59.9827 -59.2997 -177.8714 -178.4842 60.4252 -58.0741 60.6033 -60.4873 -178.9865 -61.0372 179.6712 61.0994 59.9887 -59.3029 -177.8747 -179.9795 59.7991 -59.7953 -59.0606 -179.282 61.1236 59.6505 -60.5709 179.8347 -179.9732 59.7252 -59.6986 -59.0712 -179.3728 61.2034 59.6492 -60.6525 179.9237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 23692 LenC2= 4356 LenP2D= 13540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.35D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00256 0.00317 0.00454 0.00638 0.00900 0.00909 0.00958 0.01762 0.02155 0.02364 0.04486 0.04646 0.05028 0.05197 0.05289 0.05647 0.05650 0.05659 0.06994 0.07040 0.07617 0.07639 0.08945 0.08971 0.10562 0.11022 0.11891 0.11975 0.12551 0.12612 0.13462 0.13512 0.13893 0.15990 0.16000 0.16000 0.16001 0.16101 0.16250 0.21871 0.21987 0.22028 0.22102 0.23039 0.23178 0.25000 0.25046 0.25892 0.26492 0.30023 0.30069 0.33887 0.33968 0.33978 0.34033 0.34135 0.34142 0.34152 0.34200 0.34211 0.34255 0.34256 0.34298 0.34321 0.34430 0.36986 0.37342 0.37535 0.40040 0.44402 0.44687 RFO step: Lambda=-3.50355141D-08. 1 2 3 0.00318335 0.00000322 0.00000000 0.00000112 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 4.28408 3.59927 3.59929 2.79237 2.78896 1.94380 2.79238 2.78895 1.94380 2.90894 2.11638 2.09145 2.90892 2.11639 2.09144 2.07827 2.08635 2.07827 2.08636 2.11173 2.08684 2.08933 2.11173 2.08684 2.08933 1.74974 1.74967 2.00140 1.94753 1.95750 2.00141 1.94753 1.95751 1.90795 1.97788 1.88510 1.91932 1.90793 1.86402 1.90795 1.97784 1.88515 1.91935 1.90790 1.86402 1.89207 1.89415 1.88540 1.93316 1.94417 1.91346 1.89208 1.89406 1.88547 1.93315 1.94418 1.91348 1.99770 1.91077 1.91010 1.88782 1.87713 1.87641 1.99771 1.91077 1.91011 1.88782 1.87714 1.87640 -1.62133 -3.03638 -0.93556 1.13784 -3.03433 -0.93357 1.13983 -2.98598 1.14974 -0.91164 1.04734 -1.10012 3.12168 -0.99927 -3.12179 1.10891 1.24561 -0.87691 -2.92940 -2.98614 1.14957 -0.91182 1.04717 -1.10031 3.12149 -0.99921 -3.12173 1.10897 1.24568 -0.87685 -2.92932 -3.08910 1.11772 -1.01692 -0.90720 -2.98358 1.16497 1.13399 -0.94238 -3.07703 -3.08900 1.11793 -1.01673 -0.90714 -2.98339 1.16513 1.13405 -0.94221 -3.07686 0.00000 0.00002 0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00005 0.00000 0.00000 -0.00006 -0.00004 -0.00003 -0.00006 -0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00009 0.00004 0.00007 0.00009 0.00004 0.00006 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00005 -0.00002 0.00000 -0.00002 0.00003 -0.00004 -0.00001 0.00006 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00006 -0.00002 0.00000 0.00000 -0.00158 0.00202 0.00202 0.00208 0.00160 0.00160 0.00166 0.00022 0.00022 0.00021 0.00001 0.00001 0.00000 0.00019 0.00024 0.00021 0.00039 0.00044 0.00041 0.00022 0.00022 0.00021 0.00002 0.00001 0.00000 0.00020 0.00024 0.00021 0.00039 0.00044 0.00041 -0.00006 -0.00011 -0.00012 -0.00003 -0.00008 -0.00009 -0.00003 -0.00007 -0.00009 0.00000 -0.00003 -0.00005 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00002 0.00008 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00017 0.00017 0.00013 0.00017 0.00005 0.00013 0.00017 0.00006 -0.00002 0.00001 0.00009 0.00000 -0.00007 -0.00001 -0.00003 0.00003 0.00006 0.00000 -0.00005 -0.00001 -0.00005 -0.00004 0.00003 -0.00006 0.00003 0.00009 -0.00005 -0.00002 0.00002 -0.00006 0.00002 0.00008 0.00004 -0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00004 -0.00053 -0.00066 -0.00055 0.00004 -0.00008 0.00002 0.00035 0.00037 0.00031 0.00001 0.00002 -0.00003 0.00015 0.00013 0.00013 0.00056 0.00054 0.00053 0.00036 0.00036 0.00032 0.00001 0.00001 -0.00004 0.00017 0.00015 0.00015 0.00058 0.00056 0.00055 -0.00020 -0.00008 -0.00017 -0.00020 -0.00009 -0.00018 -0.00026 -0.00014 -0.00023 -0.00024 -0.00015 -0.00023 -0.00022 -0.00013 -0.00021 -0.00027 -0.00018 -0.00025 0.00003 0.00008 0.00007 -0.00007 -0.00006 -0.00004 -0.00008 -0.00006 -0.00004 0.00003 -0.00002 0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00017 0.00017 0.00022 0.00021 0.00012 0.00022 0.00021 0.00013 -0.00003 0.00004 0.00006 -0.00002 -0.00006 0.00000 -0.00003 0.00006 0.00004 -0.00002 -0.00005 0.00000 -0.00008 0.00002 0.00001 -0.00007 0.00000 0.00012 -0.00008 0.00003 0.00001 -0.00007 0.00000 0.00011 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00162 0.00149 0.00137 0.00153 0.00164 0.00153 0.00168 0.00057 0.00059 0.00052 0.00002 0.00003 -0.00003 0.00035 0.00037 0.00034 0.00095 0.00098 0.00094 0.00058 0.00059 0.00053 0.00002 0.00003 -0.00003 0.00037 0.00040 0.00036 0.00097 0.00100 0.00096 -0.00026 -0.00019 -0.00030 -0.00023 -0.00017 -0.00027 -0.00028 -0.00022 -0.00032 -0.00023 -0.00018 -0.00028 -0.00019 -0.00014 -0.00024 -0.00024 -0.00019 -0.00028 4.28411 3.59935 3.59936 2.79230 2.78889 1.94376 2.79230 2.78889 1.94377 2.90897 2.11636 2.09146 2.90897 2.11638 2.09145 2.07826 2.08633 2.07826 2.08634 2.11173 2.08682 2.08935 2.11173 2.08682 2.08935 1.74990 1.74984 2.00162 1.94775 1.95762 2.00163 1.94774 1.95763 1.90793 1.97793 1.88516 1.91930 1.90787 1.86402 1.90792 1.97790 1.88519 1.91934 1.90785 1.86401 1.89199 1.89417 1.88541 1.93309 1.94417 1.91358 1.89200 1.89409 1.88547 1.93308 1.94418 1.91359 1.99771 1.91073 1.91013 1.88782 1.87711 1.87644 1.99770 1.91073 1.91015 1.88781 1.87711 1.87643 -1.62294 -3.03489 -0.93419 1.13936 -3.03269 -0.93205 1.14151 -2.98541 1.15032 -0.91112 1.04736 -1.10009 3.12165 -0.99892 -3.12142 1.10925 1.24656 -0.87594 -2.92846 -2.98556 1.15015 -0.91129 1.04719 -1.10028 3.12146 -0.99885 -3.12134 1.10933 1.24665 -0.87584 -2.92836 -3.08936 1.11753 -1.01722 -0.90744 -2.98374 1.16470 1.13370 -0.94260 -3.07735 -3.08923 1.11775 -1.01701 -0.90733 -2.98354 1.16490 1.13381 -0.94239 -3.07715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.007852 0.003182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023103e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 2 7 8 5 9 19 6 10 20 7 11 12 8 13 14 15 16 17 18 21 22 23 24 25 26 2.267 1.9047 1.9047 1.4777 1.4759 1.0286 1.4777 1.4758 1.0286 1.5393 1.1199 1.1067 1.5393 1.1199 1.1067 1.0998 1.1041 1.0998 1.1041 1.1175 1.1043 1.1056 1.1175 1.1043 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 1 5 5 9 6 6 10 3 3 3 7 7 11 4 4 4 8 8 13 1 1 1 5 5 15 2 2 2 6 6 17 3 3 3 21 21 22 4 4 4 24 24 25 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 9 19 19 10 20 20 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 21 22 23 22 23 23 24 25 26 25 26 26 100.2525 100.2489 114.672 111.5855 112.1566 114.6723 111.5855 112.1569 109.3176 113.3243 108.0084 109.969 109.3164 106.8005 109.3174 113.322 108.011 109.9709 109.3146 106.8004 108.4076 108.527 108.0254 110.762 111.3928 109.6334 108.4082 108.5217 108.0294 110.7612 111.3933 109.6344 114.46 109.4791 109.4405 108.1639 107.5519 107.5101 114.4602 109.4788 109.4411 108.1638 107.5519 107.5096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 2 2 2 1 1 1 9 9 9 19 19 19 5 5 5 19 19 19 10 10 10 20 20 20 6 6 6 20 20 20 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 7 7 7 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 15 16 6 17 18 7 11 12 7 11 12 21 22 23 21 22 23 8 13 14 8 13 14 24 25 26 24 25 26 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 -92.8953 -173.9717 -53.6037 65.1932 -173.8541 -53.4899 65.3076 -171.0842 65.8751 -52.2334 60.0083 -63.0324 178.8591 -57.2537 -178.8655 63.5358 71.3683 -50.2435 -167.8422 -171.0934 65.8652 -52.2435 59.9984 -63.043 178.8483 -57.2506 -178.8622 63.5395 71.372 -50.2396 -167.8379 -176.9922 64.0405 -58.2655 -51.979 -170.9463 66.7478 64.9727 -53.9947 -176.3006 -176.9866 64.0527 -58.2543 -51.9751 -170.9358 66.7572 64.9763 -53.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74109 1.22728 0.97831 1.00776 1.07857 0.92120 1.79061 1.80366 1.80157 0.21143 0.21018 0.21042 0.60527 0.76595 0.73827 0.42732 0.71436 0.71818 0.74109 1.22728 0.97827 1.00778 1.07824 0.92104 1.79067 1.80381 1.80149 0.21141 0.21014 0.21042 0.60626 0.76813 0.73734 0.42728 0.71417 0.71487 1.15937 0.83098 0.84130 0.74023 0.91083 0.94716 1.19157 0.06442 0.12826 0.45202 1.15937 0.83098 0.84130 0.74013 0.91107 0.94846 1.19016 0.06443 0.12945 0.45062 1.17429 0.81426 0.73264 0.60094 0.86328 0.88906 0.89992 0.05128 0.14979 0.14330 1.17429 0.81426 0.73262 0.60096 0.86319 0.88978 0.89925 0.05165 0.15037 0.14231 1.17427 0.81411 0.71968 0.76343 0.87302 0.88414 0.92336 0.11896 0.19055 0.23307 1.17426 0.81411 0.71971 0.76261 0.87400 0.88657 0.92389 0.11893 0.19139 0.23213 1.17423 0.81438 0.73544 0.67324 0.82812 0.95520 0.92070 0.10381 0.25085 0.18952 1.17423 0.81438 0.73543 0.67323 0.82850 0.95503 0.92055 0.10408 0.25072 0.18941 0.51992 0.28229 0.51726 0.25062 0.51989 0.28228 0.51728 0.25050 0.50947 0.19201 0.51506 0.24148 0.50942 0.19183 0.51504 0.24133 0.51355 0.23885 0.51358 0.23882 0.51999 0.28608 0.51709 0.25087 0.51646 0.25227 0.51999 0.28613 0.51710 0.25083 0.51644 0.25232 -0.0042 -3.4559 0.0108 3.4559 -68.3538 -78.1407 -84.6110 -0.0286 -8.6647 -0.0211 8.6814 -1.1056 -7.5759 -0.0286 -8.6647 -0.0211 -0.2450 -78.0162 0.0257 0.0190 -33.8094 -0.0115 -0.0353 -16.9961 0.1044 6.9188 -4591.0996 -669.0039 -216.5600 -0.2619 -100.8239 0.2887 0.0139 24.8992 -0.0158 -853.1698 -941.0148 -147.8957 -0.5297 27.8251 -0.0871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26SSNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s5;s2s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267039 0.000000 4.142283 5.660378 0.000000 5.660224 4.142293 8.404291 0.000000 2.801594 4.625835 1.477657 7.645819 0.000000 4.625620 2.801605 7.646358 1.477663 6.802253 0.000000 1.904652 3.210019 2.461293 6.296979 1.539344 5.366591 0.000000 3.209944 1.904662 6.296196 2.461287 5.365679 1.539335 4.006636 0.000000 5.285741 7.008663 1.475852 9.811704 2.486412 9.072178 3.812286 7.681307 0.000000 7.008338 5.285768 9.812250 1.475848 9.071949 2.486418 7.682354 3.812291 11.237164 0.000000 2.897822 4.945196 2.179033 7.626855 1.119939 6.919185 2.191200 5.407764 2.857594 9.087634 0.000000 3.007366 4.905663 2.102271 8.326765 1.106747 7.354216 2.172916 5.943317 2.666621 9.721191 1.787646 0.000000 4.945738 2.897830 7.629232 2.179017 6.920861 1.119946 5.409943 2.191222 9.089907 2.857497 7.206549 7.452302 0.000000 4.904530 3.007385 8.326689 2.102307 7.353495 1.106744 5.943523 2.172881 9.720775 2.666745 7.449820 7.781747 1.787647 0.000000 2.483621 3.219665 2.755614 6.598079 2.186166 5.529069 1.099772 4.355798 4.085289 7.892382 3.106001 2.480718 5.363321 6.076806 0.000000 2.479521 3.336910 2.720743 5.689434 2.197347 4.949221 1.104051 3.625196 4.154264 7.095013 2.591103 3.101298 4.996474 5.690384 1.801214 0.000000 3.218335 2.483556 6.595287 2.755694 5.526138 2.186148 4.354202 1.099772 7.889109 4.085398 5.359043 6.074462 3.106001 2.480603 4.893851 4.047955 0.000000 3.338151 2.479589 5.689265 2.720656 4.949166 2.197349 3.626125 1.104055 7.094584 4.154165 4.995328 5.690973 2.591199 3.101275 4.050121 2.976749 1.801229 0.000000 4.431903 5.759209 1.028615 8.021841 2.088028 7.413357 2.688986 6.106055 2.093144 9.425320 2.523494 2.977907 7.398377 8.195467 3.095136 2.511330 6.436092 5.352528 0.000000 5.759646 4.431833 8.022214 1.028617 7.413276 2.088034 6.107277 2.688904 9.425155 2.093145 7.396571 8.195956 2.523536 2.977934 6.439135 5.353202 3.095153 2.511149 7.532514 0.000000 5.498313 7.411581 2.189214 10.035272 2.808903 9.386658 4.263800 7.930316 1.117480 11.492212 2.729261 3.032171 9.528708 10.017305 4.763941 4.549749 7.993417 7.348402 2.595301 9.650172 0.000000 6.206403 7.764624 2.117684 10.386057 3.426123 9.701071 4.575163 8.372142 1.104307 11.787713 3.839575 3.685439 9.641384 10.420764 4.733412 4.760035 8.659268 7.694171 2.388477 9.917288 1.799345 0.000000 5.424285 7.178138 2.118191 10.336939 2.774353 9.471862 4.107425 8.089553 1.105628 11.745652 3.278767 2.491495 9.460180 10.032112 4.209444 4.687762 8.298553 7.621526 2.986179 10.035150 1.793422 1.782305 0.000000 7.411591 5.498267 10.037073 2.189213 9.387499 2.808890 7.932093 4.263753 11.493667 1.117480 9.527494 10.018870 2.729122 3.032303 7.997490 7.349441 4.763990 4.549623 9.651522 2.595327 11.846990 11.985509 11.977524 0.000000 7.764362 6.206419 10.386223 2.117676 9.700514 3.426126 8.373074 4.575161 11.787190 1.104307 9.638742 10.420785 3.839483 3.685553 8.662376 7.694606 4.733551 4.759896 9.917123 2.388452 11.983450 12.301735 12.369752 1.799345 0.000000 7.177290 5.424432 10.336945 2.118194 9.471070 2.774397 8.090117 4.107514 11.745057 1.105627 9.457275 10.031962 3.278696 2.491667 8.301430 7.621484 4.209612 4.687745 10.034798 2.986179 11.975414 12.369701 12.185912 1.793422 1.782298 0.000000 2.1557781 0.2487222 0.2321795 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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 23692 LenC2= 4278 LenP2D= 13174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.96D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -1142.91346430558 -1142.59239866343 0.321065642150 -1143.05828597044 -0.465887307002 -1143.15151303087 -0.093227060435 -1143.15977644509 -0.008263414219 -1143.16278916130 -0.003012716211 -1143.16303462109 -0.000245459793 -1143.16306122998 -0.000026608889 -1143.16306415544 -0.000002925455 -1143.16316394809 -0.000099792650 -1143.16316403743 -0.000000089341 -1143.16316401799 0.000000019437 -1143.16316406394 -0.000000045951 -1143.16316406432 -0.000000000376 -1143.16316406435 -0.000000000030 -1143.16316406435 -0.000000000005 -1143.16316406 16 1.140179863366e+03 -4.106968394692e+03 1.119735138765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66013184e-03 -1.35965989e+00 4.24137553e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041349656 0.022052942 0.049158923 0.039923591 0.023823792 -0.050897959 -0.001171328 0.005049088 -0.011257489 0.001174878 0.005191575 0.011264594 0.006552695 0.001993798 -0.002408397 -0.006258016 0.001834272 0.002326667 -0.011260498 -0.014486093 -0.013951969 0.012199913 -0.016101402 0.015627837 -0.008077326 -0.006857035 -0.005512311 0.008160932 -0.006772282 0.005475337 0.003455864 0.002719920 0.015427007 -0.003801753 0.004109921 -0.000312492 -0.003535189 0.002647357 -0.015408221 0.003802485 0.004160062 0.000277654 -0.001250775 -0.000139397 -0.003824679 0.002954328 -0.006000823 -0.000912214 0.001392992 -0.000262477 0.003816216 -0.002838350 -0.006125819 0.001024354 0.005575294 -0.008041757 -0.004344489 -0.005590426 -0.008053769 0.004425033 -0.004952905 -0.001507759 0.015257528 -0.004713060 -0.004317114 -0.003060071 -0.001696764 0.005530794 -0.000268055 0.004903628 -0.001633753 -0.015248046 0.004728592 -0.004321252 0.003087069 0.001670855 0.005507210 0.000238173 0.050897959 0.012841312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.18804657879 -1143.18806716388 -0.000020585098 -1143.18806720761 -0.000000043725 -1143.18806728197 -0.000000074361 -1143.18806728794 -0.000000005965 -1143.18806728852 -0.000000000586 -1143.18806728857 -0.000000000050 -1143.18806728856 0.000000000014 -1143.18806728855 0.000000000010 -1143.18806729 9 1.139140955312e+03 -4.054351897839e+03 1.094247356131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095616 -88.095613 -13.986557 -13.986557 -9.929807 -9.929805 -9.923996 -9.923992 -9.914700 -9.914700 -7.694520 -7.694517 -5.719273 -5.719243 -5.713591 -5.713585 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74114 1.22720 0.97945 1.00768 1.08654 0.92338 1.78972 1.80345 1.79869 0.21286 0.21075 0.21178 0.57272 0.75565 0.68658 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0.51264 0.25746 0.51075 0.29556 0.51260 0.26289 0.51264 0.25746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S N N C C C C C C H H H H H H H H H H H H H H H H 0.013893 0.013924 -0.301379 -0.301384 -0.302849 -0.302826 -0.646094 -0.646121 -0.622797 -0.622794 0.196433 0.227991 0.196402 0.228019 0.289709 0.242151 0.289731 0.242120 0.254840 0.254841 0.193690 0.224511 0.229894 0.193689 0.224508 0.229898 0.00000 1.96255720e-04 -1.28605158e+00 3.93774199e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -3.2688 0.0100 3.2688 -63.6988 -77.9921 -83.6511 -0.0211 -7.3390 -0.0067 11.4152 -2.8781 -8.5371 -0.0211 -7.3390 -0.0067 0.0832 -68.6149 0.3390 0.0498 -33.2979 0.1980 -0.0199 -12.5511 0.1922 7.3522 -5007.7733 -600.3822 -227.0407 0.2234 -31.0661 0.6385 0.7214 62.3345 0.7425 -929.3687 -1022.6141 -141.5533 -0.1328 38.3365 0.0787 0 -1143.1880673 1.754E-9 1.119E-5 8.4869239,-2.1397792,-6.3471447,-0.0156991,-5.4563762,-0.0049799 C01 [X(C6H16N2S2)] 0.0001963 -1.2860516 0.0039377 @ 0.000017019 0.000010120 0.000002400 -0.000016396 0.000008885 -0.000002024 0.000004125 0.000005201 0.000036404 -0.000005279 0.000007039 -0.000037507 -0.000014451 -0.000003432 0.000007388 0.000017523 -0.000006215 -0.000009037 -0.000001711 -0.000022567 -0.000031820 -0.000001860 -0.000021182 0.000032815 -0.000002080 -0.000012560 -0.000013423 0.000002632 -0.000012126 0.000014051 0.000004903 -0.000000950 -0.000004345 0.000004169 0.000005619 0.000003259 -0.000005263 0.000000261 0.000004333 -0.000003061 0.000005004 -0.000002400 -0.000010030 0.000002509 0.000004215 -0.000003623 0.000006212 0.000013986 0.000009933 0.000001062 -0.000003499 0.000004049 0.000006398 -0.000013763 -0.000007574 0.000001900 -0.000013958 0.000007298 0.000002319 0.000013821 -0.000000529 0.000005420 0.000003382 0.000006060 0.000000192 0.000006399 -0.000002014 0.000002885 0.000002688 0.000000202 0.000005668 -0.000003841 -0.000006118 -0.000000260 -0.000006988 0.000002075 0.000002600 -0.000002534 164.20759999999996 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26SSNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s5;s2s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000145763 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H16N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.20759999999996 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26SSNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s5;s2s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4044.inp" -scrdir="/scratch/" chk=000145763-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 000145763 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 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000042 0.000015 0.028665 0.011788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.610824e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.7755301457 148 328 148 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26SSNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s5;s2s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267039 0.000000 4.142283 5.660378 0.000000 5.660225 4.142293 8.404292 0.000000 2.801595 4.625835 1.477657 7.645819 0.000000 4.625619 2.801605 7.646358 1.477663 6.802253 0.000000 1.904652 3.210019 2.461293 6.296979 1.539344 5.366591 0.000000 3.209944 1.904661 6.296195 2.461288 5.365679 1.539335 4.006636 0.000000 5.285741 7.008663 1.475853 9.811704 2.486412 9.072177 3.812286 7.681307 0.000000 7.008338 5.285768 9.812250 1.475848 9.071949 2.486419 7.682355 3.812291 11.237164 0.000000 2.897822 4.945195 2.179034 7.626855 1.119938 6.919185 2.191200 5.407763 2.857594 9.087634 0.000000 3.007367 4.905663 2.102271 8.326765 1.106748 7.354216 2.172917 5.943317 2.666621 9.721192 1.787646 0.000000 4.945738 2.897830 7.629232 2.179017 6.920861 1.119946 5.409943 2.191222 9.089907 2.857498 7.206549 7.452302 0.000000 4.904530 3.007385 8.326689 2.102307 7.353495 1.106744 5.943523 2.172882 9.720775 2.666745 7.449820 7.781747 1.787647 0.000000 2.483621 3.219666 2.755614 6.598080 2.186166 5.529069 1.099773 4.355798 4.085289 7.892382 3.106001 2.480718 5.363321 6.076806 0.000000 2.479521 3.336909 2.720743 5.689434 2.197347 4.949221 1.104050 3.625195 4.154264 7.095013 2.591103 3.101299 4.996474 5.690383 1.801214 0.000000 3.218335 2.483556 6.595287 2.755694 5.526138 2.186147 4.354202 1.099772 7.889109 4.085398 5.359043 6.074463 3.106001 2.480603 4.893851 4.047954 0.000000 3.338150 2.479588 5.689265 2.720657 4.949166 2.197349 3.626124 1.104054 7.094584 4.154165 4.995328 5.690973 2.591199 3.101275 4.050122 2.976749 1.801228 0.000000 4.431903 5.759209 1.028615 8.021842 2.088027 7.413357 2.688986 6.106055 2.093143 9.425320 2.523494 2.977908 7.398378 8.195467 3.095136 2.511331 6.436092 5.352528 0.000000 5.759646 4.431833 8.022214 1.028618 7.413276 2.088035 6.107277 2.688905 9.425155 2.093145 7.396572 8.195957 2.523537 2.977934 6.439136 5.353202 3.095153 2.511150 7.532515 0.000000 5.498314 7.411581 2.189215 10.035272 2.808903 9.386658 4.263799 7.930315 1.117480 11.492212 2.729261 3.032171 9.528708 10.017305 4.763941 4.549750 7.993418 7.348402 2.595300 9.650172 0.000000 6.206403 7.764624 2.117684 10.386058 3.426123 9.701071 4.575163 8.372141 1.104306 11.787713 3.839576 3.685439 9.641384 10.420763 4.733411 4.760036 8.659268 7.694171 2.388477 9.917288 1.799345 0.000000 5.424285 7.178138 2.118190 10.336939 2.774353 9.471862 4.107424 8.089552 1.105628 11.745652 3.278767 2.491494 9.460180 10.032111 4.209444 4.687762 8.298553 7.621525 2.986178 10.035150 1.793422 1.782305 0.000000 7.411591 5.498266 10.037073 2.189212 9.387499 2.808890 7.932092 4.263753 11.493667 1.117480 9.527494 10.018870 2.729121 3.032303 7.997490 7.349440 4.763989 4.549623 9.651522 2.595327 11.846989 11.985508 11.977523 0.000000 7.764362 6.206419 10.386222 2.117676 9.700514 3.426126 8.373074 4.575161 11.787190 1.104307 9.638742 10.420785 3.839483 3.685553 8.662376 7.694606 4.733550 4.759896 9.917123 2.388451 11.983450 12.301735 12.369752 1.799346 0.000000 7.177290 5.424432 10.336945 2.118194 9.471070 2.774398 8.090117 4.107515 11.745057 1.105627 9.457275 10.031963 3.278696 2.491667 8.301431 7.621484 4.209611 4.687745 10.034799 2.986180 11.975414 12.369701 12.185912 1.793422 1.782299 0.000000 C6H16N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.20759999999996 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26SSNNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s1s5;s2s6;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1557782 0.2487222 0.2321795 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= 5050 NPrTT= 23692 LenC2= 4278 LenP2D= 13174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.96D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -1142.95352835923 -1142.65528347446 0.298244884767 -1143.08931126848 -0.434027794021 -1143.17529166909 -0.085980400611 -1143.18449216241 -0.009200493319 -1143.18748973672 -0.002997574310 -1143.18787248868 -0.000382751959 -1143.18792802865 -0.000055539974 -1143.18793161043 -0.000003581775 -1143.18805253548 -0.000120925049 -1143.18805260590 -0.000000070427 -1143.18805252119 0.000000084710 -1143.18805267207 -0.000000150874 -1143.18805267482 -0.000000002750 -1143.18805267483 -0.000000000013 -1143.18805267482 0.000000000010 -1143.18805267 16 1.139140967755e+03 -4.054351902347e+03 1.094247351771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453461. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.99D-15 1.23D-09 XBig12= 2.40D+02 9.20D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.99D-15 1.23D-09 XBig12= 7.53D+01 2.29D+00. 78 vectors produced by pass 2 Test12= 5.99D-15 1.23D-09 XBig12= 5.40D-01 1.92D-01. 78 vectors produced by pass 3 Test12= 5.99D-15 1.23D-09 XBig12= 1.52D-04 1.29D-03. 34 vectors produced by pass 4 Test12= 5.99D-15 1.23D-09 XBig12= 5.43D-09 7.21D-06. 3 vectors produced by pass 5 Test12= 5.99D-15 1.23D-09 XBig12= 2.17D-13 8.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.955 -0.005 100.014 4.406 -0.005 88.528 262.828 -0.006 168.838 24.814 -0.010 163.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584S 2017-07-21T13:02:50.000+02:00 -88.09562 -88.09562 -13.98655 -13.98655 -9.92981 -9.92980 -9.92400 -9.92399 -9.91470 -9.91470 -7.69452 -7.69452 -5.71928 -5.71925 -5.71359 -5.71359 -5.70243 -5.70243 -0.82458 -0.82442 -0.73230 -0.70448 -0.65392 -0.61715 -0.58669 -0.56553 -0.54398 -0.52682 -0.44394 -0.44263 -0.41438 -0.40875 -0.40328 -0.39460 -0.37537 -0.37329 -0.35543 -0.33597 -0.33324 -0.32955 -0.32129 -0.31792 -0.31152 -0.30095 -0.27565 -0.20336 -0.19784 -0.17153 -0.16993 -0.09285 0.00852 0.00963 0.06698 0.06971 0.08201 0.10664 0.11733 0.11918 0.12227 0.12249 0.13804 0.13841 0.16025 0.16107 0.16232 0.17340 0.17658 0.18017 0.18833 0.19656 0.21710 0.21805 0.22514 0.22610 0.24182 0.24271 0.25562 0.25889 0.28474 0.29288 0.30570 0.32896 0.33167 0.33303 0.34248 0.34824 0.36220 0.37102 0.40913 0.42544 0.43371 0.45697 0.50756 0.52709 0.55587 0.55900 0.59681 0.59923 0.62701 0.64282 0.67291 0.71260 0.71307 0.72470 0.75378 0.82415 0.83442 0.86215 0.88741 0.90311 0.93988 0.95072 0.96933 0.97801 0.98527 1.02467 1.02743 1.04378 1.06431 1.06529 1.10147 1.11297 1.12328 1.13378 1.17065 1.17173 1.23887 1.26837 1.46754 1.47111 5.09835 5.13317 5.13326 5.14490 5.20022 5.25155 7.31484 7.36222 22.49228 22.49567 22.56053 22.56213 22.62073 22.63290 31.48372 31.48386 191.54142 191.58261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S N N C C C C C C H H H H H H H H H H H H H H H H 0.013896 0.013928 -0.301358 -0.301363 -0.302881 -0.302855 -0.646087 -0.646120 -0.622806 -0.622804 0.196437 0.227997 0.196406 0.228024 0.289707 0.242152 0.289730 0.242121 0.254836 0.254836 0.193694 0.224512 0.229896 0.193693 0.224509 0.229899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S N N C C C C C C 0.013896 0.013928 -0.046522 -0.046527 0.121553 0.121576 -0.114229 -0.114269 0.025296 0.025298 0.00000 -3.59934617e-04 1.28606278e+00 -7.43648797e-04 1.84954813e+02 -4.68526182e-03 1.00013958e+02 4.40598233e+00 -4.57294700e-03 8.85280564e+01 -6.9866 -3.7612 -0.0023 -0.0019 0.0029 9.0135 18.7109 26.6771 39.5437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5752 24.9412 39.5149 73.2429 79.1018 85.9363 108.8823 112.8838 121.9753 161.4810 207.2179 231.5523 243.0341 288.9873 309.7803 397.6222 404.4137 446.2125 654.6505 656.1597 696.6918 701.1226 794.8443 796.5467 954.4803 954.5288 992.0271 992.6251 1039.7980 1043.2311 1090.7955 1092.3064 1117.6614 1118.8810 1156.7708 1157.2793 1201.3302 1204.3315 1248.1578 1253.1696 1273.4747 1276.4213 1362.6921 1363.5780 1435.0630 1435.2419 1445.2451 1445.2733 1452.9781 1454.1409 1466.4920 1466.5361 1486.5995 1486.6505 1496.7478 1496.7867 2858.8899 2859.0044 2880.3216 2880.5346 3018.2946 3018.3592 3020.3951 3020.4317 3031.3352 3031.9862 3079.3223 3079.3575 3122.9192 3123.0197 3449.6458 3449.6772 3.5036 1.9957 2.1523 2.7062 2.4707 5.0103 3.9735 2.4016 2.8746 3.4724 2.4884 1.2606 1.4814 3.5957 5.6763 3.4052 3.0656 14.8746 1.4189 1.4207 4.4603 4.5483 1.1254 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