Gaussian 09 GINC-KIMIK2068 CBGUSER 000141343 EM64L-G09RevD.01 14-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,13,4,5,6,7,9,8,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s2s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22551.inp" -scrdir="/scratch/" chk=000141343.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 000141343 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 R26 R27 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 6 7 11 26 4 5 8 6 14 15 7 16 17 18 19 20 21 9 10 11 22 12 23 13 13 24 25 1.4276 1.4271 1.361 0.9727 1.4695 1.467 1.3985 1.5245 1.097 1.0954 1.5247 1.0964 1.0969 1.0968 1.0946 1.0946 1.0968 1.4094 1.4094 1.3948 1.0883 1.3947 1.0872 1.3949 1.3949 1.0861 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 6 11 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 1 1 1 4 4 18 1 1 1 5 5 20 3 3 9 8 8 11 8 8 12 2 2 9 10 10 13 11 11 12 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 26 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 9 10 10 11 22 22 12 23 23 9 13 13 13 24 24 12 25 25 110.5976 108.9105 115.179 118.1788 119.9179 109.7137 108.5007 112.1504 109.8122 108.771 107.859 109.7454 111.2452 109.1514 108.7035 109.3124 108.6521 110.4479 109.4308 107.876 111.3847 109.9421 107.6541 110.5251 107.9281 109.3834 109.9399 111.3537 107.6044 121.0102 121.0004 117.9893 121.0059 119.9393 119.051 121.0072 121.0669 117.9213 120.0272 119.9767 119.9961 119.9984 120.0211 119.9803 120.003 120.7218 119.2752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 6 6 6 26 26 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 10 10 3 3 9 9 8 8 22 22 8 8 23 23 2 2 9 9 10 10 24 24 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 7 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 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 12 12 12 12 13 13 13 13 13 13 13 13 4 18 19 5 20 21 9 13 6 14 15 6 14 15 7 16 17 7 16 17 9 10 9 10 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 2 13 2 13 13 24 13 24 12 25 12 25 11 25 11 25 62.7507 -60.2177 -177.0689 -62.6978 177.0464 60.2508 -179.9841 -0.0409 49.4373 -70.5335 170.4297 -159.2709 80.7583 -38.2785 -49.3595 -169.6975 70.4173 159.8836 39.5456 -80.3396 59.9872 -119.9998 -150.115 29.8981 -54.5115 67.3112 -173.4438 64.6563 -173.5211 -54.276 -177.522 -55.6993 63.5457 54.4211 173.4645 -67.3735 176.2904 -64.6662 54.4958 -65.2573 53.786 172.948 -179.9894 0.7232 -0.0021 -179.2895 179.9801 0.7756 -0.0072 -179.2117 179.9437 0.0005 -0.7627 179.2941 0.0181 -179.8102 179.247 -0.5813 -179.9328 -0.0032 0.0104 179.94 -0.0196 -179.9502 179.8088 -0.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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= 5460 NPrTT= 27807 LenC2= 5112 LenP2D= 17683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00683 0.00939 0.01219 0.01672 0.01942 0.02018 0.02075 0.02102 0.02138 0.02157 0.02160 0.02160 0.02197 0.02242 0.03330 0.04499 0.04972 0.05178 0.05616 0.05878 0.06304 0.06413 0.08825 0.09049 0.09123 0.09255 0.10961 0.11557 0.11721 0.13539 0.15377 0.16009 0.16011 0.16085 0.16383 0.16576 0.17220 0.21904 0.22454 0.22766 0.22937 0.23589 0.25019 0.28516 0.29468 0.32315 0.33875 0.34020 0.34037 0.34045 0.34124 0.34269 0.34289 0.34422 0.34829 0.35050 0.35204 0.35260 0.35604 0.36964 0.39367 0.40226 0.41330 0.43040 0.46106 0.46183 0.46563 0.48118 0.48342 0.52220 0.52918 RFO step: Lambda=-1.75700365D-07. 1 2 0.00076983 0.00000060 0.00000076 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.78139 2.77700 2.66521 1.86880 2.80347 2.79214 2.67770 2.90449 2.10549 2.08047 2.91063 2.08616 2.10664 2.10088 2.08308 2.08355 2.10127 2.69325 2.70415 2.65827 2.06488 2.66326 2.06490 2.67698 2.66636 2.07099 2.07265 1.90017 1.92690 1.96551 2.09561 2.09116 1.93466 1.91939 1.92549 1.90201 1.90216 1.87908 1.92696 1.91167 1.94253 1.88107 1.91222 1.88795 1.93711 1.91406 1.84365 1.91816 1.93458 1.91500 1.95515 1.84451 1.91205 1.92959 1.90918 1.91230 2.10236 2.12140 2.05897 2.10299 2.13290 2.04672 2.10178 2.10982 2.07117 2.02521 2.13369 2.12423 2.12319 2.07710 2.08276 2.05514 2.11548 2.11255 1.03882 -1.08389 3.13679 -1.03590 -3.13838 1.08602 3.11163 -0.01863 0.92459 -1.17981 3.03321 -2.74554 1.43325 -0.63691 -0.90732 -2.97605 1.22028 2.76131 0.69258 -1.39427 0.63340 -2.54143 -3.07448 0.03388 -0.98965 1.13065 -3.03271 1.12504 -3.03784 -0.91802 -3.11203 -0.99172 1.12810 0.97116 3.02345 -1.15240 3.05849 -1.17241 0.93492 -1.17422 0.87807 2.98540 3.10702 0.00262 -0.00250 -3.10691 -3.09824 0.07468 0.01091 -3.09936 -3.13591 -0.00558 -0.02972 3.10061 -0.01163 -3.13562 3.09933 -0.02466 3.13477 -0.01353 0.00514 3.14003 0.00348 -3.13142 3.12742 -0.00748 -0.00002 0.00003 0.00007 0.00003 -0.00006 -0.00003 0.00017 0.00005 0.00001 0.00000 0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00004 0.00002 0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00021 -0.00010 0.00003 -0.00021 -0.00011 -0.00003 0.00017 0.00005 0.00006 0.00009 0.00004 0.00009 0.00011 0.00001 0.00001 0.00009 0.00002 0.00007 0.00005 0.00002 -0.00001 0.00003 0.00006 0.00003 0.00002 0.00004 0.00009 0.00015 0.00047 0.00012 -0.00019 0.00001 0.00018 -0.00009 0.00006 -0.00015 -0.00001 0.00001 -0.00017 0.00015 0.00021 -0.00014 -0.00006 0.00010 0.00009 0.00007 -0.00010 -0.00009 -0.00006 -0.00013 0.00010 0.00013 -0.00002 -0.00002 -0.00006 0.00000 -0.00006 0.00007 0.00002 -0.00010 0.00009 -0.00008 -0.00012 0.00020 -0.00002 0.00012 -0.00009 0.00003 0.00002 -0.00005 0.00007 -0.00008 0.00002 0.00013 0.00013 0.00013 -0.00032 -0.00028 -0.00034 0.00032 0.00054 -0.00085 -0.00105 -0.00109 -0.00015 -0.00035 -0.00039 0.00053 0.00037 0.00045 -0.00027 -0.00044 -0.00035 -0.00012 0.00011 0.00084 0.00107 0.00063 0.00075 0.00054 0.00091 0.00102 0.00082 0.00084 0.00096 0.00075 -0.00015 -0.00012 -0.00021 -0.00021 -0.00019 -0.00028 -0.00024 -0.00022 -0.00031 0.00024 0.00011 0.00002 -0.00011 -0.00013 -0.00032 0.00009 -0.00010 0.00014 -0.00008 0.00026 0.00004 -0.00015 0.00001 0.00003 0.00019 -0.00021 -0.00012 0.00002 0.00012 0.00009 0.00000 -0.00007 -0.00016 -0.00004 0.00010 0.00015 0.00002 -0.00015 -0.00001 0.00031 0.00016 -0.00001 -0.00004 0.00004 -0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00004 0.00009 0.00001 -0.00007 -0.00002 -0.00008 -0.00006 -0.00009 0.00004 -0.00003 0.00005 -0.00028 0.00025 0.00010 -0.00004 0.00025 0.00015 0.00015 0.00008 -0.00054 -0.00010 0.00025 -0.00001 0.00010 -0.00021 -0.00011 -0.00003 0.00022 -0.00004 -0.00005 -0.00019 -0.00012 0.00020 -0.00008 -0.00008 -0.00012 0.00014 -0.00004 0.00018 0.00007 0.00003 -0.00012 -0.00002 0.00014 -0.00014 0.00002 -0.00002 -0.00001 -0.00018 0.00001 0.00017 0.00014 0.00002 -0.00016 -0.00019 0.00007 0.00012 -0.00022 -0.00009 -0.00027 0.00001 -0.00007 -0.00018 0.00147 0.00097 -0.00098 -0.00134 -0.00140 -0.00041 -0.00077 -0.00083 0.00060 0.00072 0.00070 -0.00001 0.00011 0.00009 -0.00074 -0.00124 -0.00004 -0.00054 0.00073 0.00069 0.00073 0.00112 0.00108 0.00112 0.00074 0.00070 0.00075 -0.00017 -0.00022 0.00006 -0.00017 -0.00023 0.00006 -0.00039 -0.00044 -0.00016 -0.00056 -0.00003 -0.00009 0.00044 0.00014 0.00080 -0.00034 0.00032 -0.00016 0.00033 -0.00066 -0.00017 0.00054 0.00021 -0.00010 -0.00043 0.00038 0.00023 -0.00014 -0.00029 -0.00030 -0.00015 0.00004 0.00019 -0.00027 -0.00011 0.00005 0.00005 -0.00036 -0.00012 0.00028 0.00032 0.00004 0.00002 0.00013 -0.00001 0.00011 0.00008 0.00001 0.00000 0.00007 0.00006 0.00017 0.00005 -0.00005 -0.00003 -0.00005 0.00000 -0.00006 0.00006 0.00001 0.00014 -0.00013 0.00073 0.00022 -0.00023 0.00025 0.00033 0.00005 0.00015 -0.00069 -0.00011 0.00025 -0.00018 0.00025 0.00000 -0.00025 -0.00009 0.00032 0.00005 0.00001 -0.00029 -0.00020 0.00013 -0.00021 0.00002 0.00001 0.00012 -0.00006 0.00012 0.00008 -0.00003 -0.00005 0.00000 0.00004 -0.00005 -0.00006 -0.00014 0.00019 -0.00020 0.00013 0.00008 0.00017 0.00004 -0.00021 -0.00012 -0.00001 0.00014 -0.00008 0.00004 -0.00014 -0.00031 -0.00036 -0.00052 0.00178 0.00151 -0.00183 -0.00239 -0.00249 -0.00055 -0.00112 -0.00122 0.00113 0.00109 0.00116 -0.00029 -0.00033 -0.00026 -0.00086 -0.00113 0.00080 0.00053 0.00136 0.00143 0.00127 0.00203 0.00210 0.00194 0.00158 0.00166 0.00150 -0.00032 -0.00035 -0.00015 -0.00039 -0.00041 -0.00022 -0.00063 -0.00066 -0.00046 -0.00032 0.00008 -0.00007 0.00033 0.00001 0.00047 -0.00025 0.00021 -0.00003 0.00025 -0.00040 -0.00013 0.00039 0.00022 -0.00007 -0.00024 0.00018 0.00012 -0.00011 -0.00017 -0.00021 -0.00015 -0.00003 0.00003 2.78112 2.77689 2.66526 1.86886 2.80311 2.79202 2.67798 2.90481 2.10553 2.08048 2.91077 2.08615 2.10675 2.10097 2.08309 2.08355 2.10134 2.69330 2.70432 2.65832 2.06483 2.66323 2.06485 2.67698 2.66630 2.07105 2.07266 1.90031 1.92677 1.96624 2.09583 2.09093 1.93491 1.91972 1.92554 1.90215 1.90147 1.87896 1.92721 1.91149 1.94278 1.88107 1.91197 1.88786 1.93743 1.91411 1.84366 1.91787 1.93438 1.91513 1.95494 1.84453 1.91206 1.92971 1.90912 1.91243 2.10243 2.12137 2.05892 2.10299 2.13294 2.04667 2.10172 2.10968 2.07137 2.02500 2.13382 2.12431 2.12336 2.07714 2.08255 2.05502 2.11546 2.11268 1.03873 -1.08385 3.13664 -1.03621 -3.13874 1.08549 3.11342 -0.01712 0.92276 -1.18220 3.03072 -2.74609 1.43213 -0.63813 -0.90619 -2.97497 1.22144 2.76102 0.69224 -1.39453 0.63254 -2.54256 -3.07368 0.03441 -0.98829 1.13209 -3.03143 1.12706 -3.03574 -0.91608 -3.11044 -0.99006 1.12960 0.97084 3.02310 -1.15256 3.05810 -1.17283 0.93470 -1.17485 0.87741 2.98493 3.10669 0.00269 -0.00257 -3.10657 -3.09823 0.07515 0.01067 -3.09914 -3.13594 -0.00533 -0.03012 3.10048 -0.01124 -3.13540 3.09926 -0.02490 3.13494 -0.01342 0.00503 3.13986 0.00327 -3.13156 3.12738 -0.00746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000023 0.004236 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.542458e-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 R26 R27 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 6 7 11 26 4 5 8 6 14 15 7 16 17 18 19 20 21 9 10 11 22 12 23 13 13 24 25 1.4718 1.4695 1.4104 0.9889 1.4835 1.4775 1.417 1.537 1.1142 1.1009 1.5402 1.1039 1.1148 1.1117 1.1023 1.1026 1.1119 1.4252 1.431 1.4067 1.0927 1.4093 1.0927 1.4166 1.411 1.0959 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 6 11 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 1 1 1 4 4 18 1 1 1 5 5 20 3 3 9 8 8 11 8 8 12 2 2 9 10 10 13 11 11 12 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 26 5 8 8 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 9 10 10 11 22 22 12 23 23 9 13 13 13 24 24 12 25 25 108.8716 110.4035 112.6152 120.0693 119.8146 110.8476 109.9731 110.3226 108.9769 108.9856 107.6631 110.4066 109.5306 111.2986 107.7772 109.5624 108.1716 110.9881 109.6674 105.6333 109.9027 110.8435 109.7216 112.0219 105.6827 109.5522 110.5573 109.3878 109.5669 120.4562 121.5472 117.9703 120.4925 122.2064 117.2686 120.4231 120.8837 118.6695 116.0358 122.2516 121.7093 121.65 119.009 119.3334 117.7509 121.2078 121.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 6 6 6 26 26 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 10 10 3 3 9 9 8 8 22 22 8 8 23 23 2 2 9 9 10 10 24 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 7 7 7 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 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 12 12 12 12 13 13 13 13 13 13 13 4 18 19 5 20 21 9 13 6 14 15 6 14 15 7 16 17 7 16 17 9 10 9 10 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 11 22 11 22 12 23 12 23 2 13 2 13 13 24 13 24 12 25 12 25 11 25 11 59.5198 -62.1024 179.7246 -59.3529 -179.8161 62.2241 178.2835 -1.0673 52.975 -67.5982 173.7901 -157.3076 82.1191 -36.4925 -51.9857 -170.5153 69.9171 158.2114 39.6818 -79.8858 36.2913 -145.6131 -176.1547 1.9409 -56.7027 64.7817 -173.7612 64.4599 -174.0557 -52.5986 -178.306 -56.8216 64.6355 55.6435 173.2309 -66.0278 175.2383 -67.1744 53.567 -67.2779 50.3094 171.0508 178.019 0.1499 -0.1434 -178.0125 -177.516 4.2786 0.6252 -177.5801 -179.6745 -0.3199 -1.7029 177.6518 -0.6663 -179.6578 177.5783 -1.4132 179.6088 -0.7755 0.2945 179.9102 0.1994 -179.417 179.1877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,10,13,4,5,6,7,9,8,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s2s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.450192 0.000000 2.810582 4.831068 0.000000 2.425402 5.313531 1.469533 0.000000 2.426392 6.074629 1.466987 2.479097 0.000000 1.427572 6.510145 2.448451 1.524472 2.853995 0.000000 1.427125 7.113498 2.447082 2.853088 1.524734 2.346938 0.000000 4.204607 3.680425 1.398549 2.460998 2.480836 3.725651 3.738483 0.000000 5.113426 2.387050 2.444019 3.084838 3.727959 4.308888 4.766747 1.409371 0.000000 5.036528 4.150803 2.443917 3.556074 2.927508 4.835766 4.419012 1.409391 2.416015 0.000000 6.466992 1.361048 3.720966 4.395921 4.879673 5.687939 6.050669 2.440738 1.394834 2.789755 0.000000 6.406271 3.658432 3.720827 4.738410 4.299217 6.096694 5.780635 2.440691 2.789747 1.394742 2.416076 0.000000 7.019145 2.386496 4.216754 5.078613 5.109166 6.454007 6.477427 2.818205 2.415929 2.415888 1.394895 1.394907 0.000000 2.721894 5.824436 2.094300 1.097025 2.808284 2.158970 3.313848 2.886335 3.673883 3.641749 4.832444 4.807909 5.306788 0.000000 3.358709 4.692843 2.138545 1.095426 3.425163 2.144459 3.816978 2.655593 2.750700 3.887745 3.994981 4.848416 4.891872 1.772144 0.000000 3.359066 6.058222 2.125942 3.418236 1.096351 3.810784 2.144504 2.676949 3.868648 2.849050 4.850551 4.083913 4.937930 3.818610 4.238302 0.000000 2.720624 6.593829 2.100277 2.816246 1.096937 3.318128 2.152758 2.914470 4.282955 2.981003 5.323253 4.344969 5.348291 2.704822 3.828912 1.781714 0.000000 2.069431 6.364417 2.779143 2.178572 3.255862 1.096753 2.597397 3.955987 4.297583 5.202256 5.682990 6.394524 6.595952 3.078193 2.471640 4.006308 3.982140 0.000000 2.048275 7.127006 3.395556 2.158806 3.845798 1.094601 3.283700 4.579369 5.055408 5.673502 6.394850 6.893773 7.202622 2.456637 2.499497 4.853241 4.132318 1.768947 0.000000 2.048554 8.067947 3.393786 3.844970 2.159012 3.284230 1.094604 4.597320 5.725798 5.047250 6.949724 6.402180 7.238760 4.127728 4.857983 2.506681 2.446031 3.574491 4.084587 0.000000 2.068461 6.984781 2.778412 3.255684 2.178425 2.596832 1.096764 3.968827 4.759936 4.815549 6.048973 6.092811 6.619830 3.979447 4.017889 2.463399 3.073064 2.361427 3.573559 1.768398 0.000000 4.974009 2.614303 2.685277 2.968873 4.055177 3.960135 4.786980 2.168365 1.088322 3.408577 2.145758 3.877918 3.395738 3.757947 2.380743 4.313118 4.743686 3.750322 4.625143 5.828757 4.620368 0.000000 4.851999 5.237381 2.704051 3.807098 2.657593 4.945980 4.174365 2.179418 3.414753 1.087210 3.876399 2.132474 3.386676 3.705956 4.384927 2.553796 2.385419 5.444958 5.779226 4.599150 4.751061 4.327995 0.000000 7.144994 4.536969 4.595725 5.629739 4.948239 6.972857 6.465168 3.422496 3.875857 2.154243 3.400177 1.086113 2.153957 5.573229 5.823703 4.644010 4.826984 7.337004 7.764001 6.957291 6.854034 4.964021 2.447343 0.000000 8.104736 2.641468 5.303385 6.136828 6.165183 7.525432 7.548014 3.904843 3.405541 3.395739 2.162276 2.146905 1.086701 6.328214 5.892492 5.935391 6.367684 7.651110 8.250604 8.286038 7.674302 4.297294 4.271313 2.469054 0.000000 8.297762 0.972682 5.604313 6.153855 6.778902 7.407538 7.908220 4.352590 3.188224 4.559578 1.912241 3.779196 2.390666 6.582659 5.570840 6.686646 7.229447 7.301830 8.030295 8.821705 7.813130 3.559067 5.621596 4.482449 2.217638 0.000000 1.9411120 0.4254389 0.3709767 -9.93820 -9.93541 -9.92532 -9.92507 -9.90038 -9.89285 -9.88909 -9.88735 -0.98870 -0.95983 -0.86215 -0.76968 -0.71330 -0.68577 -0.67300 -0.62326 -0.60307 -0.56496 -0.54449 -0.52511 -0.49432 -0.44854 -0.44403 -0.43890 -0.42896 -0.42329 -0.40958 -0.38608 -0.38357 -0.37040 -0.36271 -0.35514 -0.33913 -0.33075 -0.32412 -0.31603 -0.29456 -0.29012 -0.25665 -0.23709 -0.20675 -0.19349 -0.16075 -0.02867 -0.01264 0.04183 0.06583 0.08644 0.09724 0.10065 0.10838 0.11432 0.12383 0.13340 0.14479 0.15199 0.15268 0.16802 0.17427 0.18187 0.18421 0.18858 0.19435 0.20230 0.20876 0.21636 0.23369 0.24935 0.25468 0.26313 0.28676 0.29074 0.30405 0.31224 0.32292 0.32795 0.33369 0.34231 0.35542 0.36422 0.36962 0.37079 0.38094 0.38468 0.39075 0.40751 0.41162 0.42596 0.43350 0.43824 0.44888 0.46042 0.47716 0.48396 0.50220 0.52766 0.53839 0.57850 0.59120 0.64783 0.64935 0.65207 0.67052 0.71127 0.72119 0.72414 0.74216 0.77781 0.84729 0.86073 0.88403 0.89141 0.91096 0.92252 0.95125 0.95443 0.95611 0.99234 1.00857 1.03330 1.03852 1.05071 1.06637 1.08370 1.10875 1.12052 1.13501 1.15955 1.17718 1.21217 1.24805 1.28940 1.32170 1.45642 1.51013 1.55089 1.71290 1.73766 22.29005 22.49114 22.54350 22.55381 22.58166 22.62195 22.64964 22.66175 22.70820 22.79980 31.58448 41.52828 41.53148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78893 -18.75905 -14.00176 -9.95924 -9.93949 -9.93820 -9.93541 -9.92532 -9.92507 -9.90038 -9.89285 -9.88909 -9.88735 -0.98870 -0.95983 -0.86215 -0.76968 -0.71330 -0.68577 -0.67300 -0.62326 -0.60307 -0.56496 -0.54449 -0.52511 -0.49432 -0.44854 -0.44403 -0.43890 -0.42896 -0.42329 -0.40958 -0.38608 -0.38357 -0.37040 -0.36271 -0.35514 -0.33913 -0.33075 -0.32412 -0.31603 -0.29456 -0.29012 -0.25665 -0.23709 -0.20675 -0.19349 -0.16075 -0.02867 -0.01264 0.04183 0.06583 0.08644 0.09724 0.10065 0.10838 0.11432 0.12383 0.13340 0.14479 0.15199 0.15268 0.16802 0.17427 0.18187 0.18421 0.18858 0.19435 0.20230 0.20876 0.21636 0.23369 0.24935 0.25468 0.26313 0.28676 0.29074 0.30405 0.31224 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85947 0.94246 0.88165 1.19535 1.05520 1.19862 0.39732 0.21196 0.35114 1.13223 0.85950 0.94646 0.88110 1.00854 1.17034 1.30815 0.19791 0.39826 0.51700 1.15907 0.83117 0.80409 0.73628 0.93216 1.01918 1.15473 0.07436 0.16091 0.34063 1.17427 0.81417 0.73538 0.61176 0.89627 0.88549 0.87749 0.09225 0.15224 0.14569 1.17426 0.81421 0.73548 0.60360 0.86972 0.84964 0.94341 0.07719 0.11929 0.18849 1.17433 0.81416 0.74660 0.58272 0.85459 0.80373 0.96385 0.09478 0.09485 0.18802 1.17433 0.81412 0.74400 0.60400 0.89093 0.88919 0.84209 0.11802 0.13958 0.11889 1.17437 0.81403 0.76698 0.28845 0.84642 0.94132 0.79876 -0.13130 -0.17484 0.16186 1.17424 0.81407 0.74316 0.53170 0.90411 0.93395 0.82799 0.15356 0.21568 0.25331 1.17428 0.81410 0.74581 0.52829 0.92530 0.92036 0.80918 0.05352 0.16212 0.26305 1.17439 0.81400 0.77895 0.25643 0.91088 0.84244 0.81241 -0.10825 -0.02323 0.17811 1.17439 0.81409 0.75542 0.50924 0.92788 0.92745 0.76555 -0.00301 0.10201 0.22996 1.17426 0.81416 0.74224 0.53100 0.92474 0.90433 0.83896 0.18310 0.08154 0.27386 0.51800 0.25969 0.51652 0.25641 0.51525 0.25347 0.51899 0.27470 0.51882 0.28560 0.51965 0.26150 0.51950 0.25793 0.51885 0.28574 0.51438 0.22903 0.52091 0.24094 0.52079 0.25313 0.51904 0.26327 0.49342 0.15274 1.4468 0.9317 -0.0138 1.7209 -72.9249 -73.2203 -78.7894 2.3858 3.3711 -1.8441 2.0533 1.7579 -3.8112 2.3858 3.3711 -1.8441 152.4755 10.9923 -1.9104 -15.3273 1.3426 -11.8947 -9.5100 -1.3763 5.4873 6.7255 -2746.1949 -655.5612 -210.9752 -68.5071 27.1684 41.5463 4.1515 -9.0969 -2.7812 -570.5037 -531.2289 -146.4073 -16.2700 9.5615 -1.5537 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,13,4,5,6,7,9,8,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s2s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.515773 0.000000 2.904797 4.855392 0.000000 2.479760 5.183168 1.483531 0.000000 2.495846 6.185187 1.477539 2.463695 0.000000 1.471850 6.462265 2.487196 1.536988 2.883965 0.000000 1.469527 7.273106 2.478405 2.864770 1.540241 2.392705 0.000000 4.318946 3.712591 1.416978 2.513011 2.504565 3.785138 3.779537 0.000000 5.204089 2.389474 2.467044 2.987471 3.815175 4.308312 4.904481 1.425206 0.000000 5.197275 4.219331 2.485412 3.765877 2.901275 4.970027 4.370785 1.430977 2.447846 0.000000 6.575954 1.410370 3.752926 4.367439 4.961411 5.714852 6.171806 2.458580 1.406696 2.810625 0.000000 6.573657 3.734718 3.767818 4.930862 4.309311 6.226260 5.763357 2.465035 2.813448 1.409338 2.420533 0.000000 7.193205 2.475525 4.291014 5.203642 5.191223 6.568296 6.562763 2.874560 2.465832 2.462514 1.416596 1.410976 0.000000 2.763672 5.597976 2.138098 1.114179 2.790027 2.171977 3.314745 2.978941 3.506224 4.027289 4.766620 5.163868 5.498254 0.000000 3.420506 4.472051 2.132465 1.100935 3.413291 2.162265 3.844915 2.677520 2.577981 4.073801 3.912479 5.018273 4.984584 1.788247 0.000000 3.422281 6.292990 2.119534 3.407473 1.103947 3.840573 2.151587 2.670827 4.040909 2.610796 4.989330 3.936292 4.977497 3.811747 4.227952 0.000000 2.815617 6.609819 2.149988 2.827416 1.114787 3.377186 2.182874 2.972243 4.293168 3.143463 5.356934 4.504139 5.474118 2.698153 3.835234 1.796956 0.000000 2.122203 6.392709 2.783911 2.182129 3.283233 1.111740 2.656292 3.969341 4.353612 5.189694 5.729687 6.382253 6.639634 3.095485 2.480882 4.026834 4.041119 0.000000 2.062979 6.997584 3.443932 2.187035 3.871777 1.102319 3.324025 4.655060 5.006838 5.886272 6.393161 7.099048 7.344872 2.470613 2.541321 4.883097 4.180591 1.810568 0.000000 2.061819 8.252259 3.433512 3.851233 2.186465 3.325238 1.102566 4.647457 5.874180 5.003281 7.085498 6.392259 7.336305 4.109622 4.881719 2.540985 2.465185 3.643933 4.111580 0.000000 2.118875 7.226098 2.777773 3.271928 2.178493 2.655057 1.111943 3.966284 4.955488 4.611916 6.195081 5.926771 6.636796 3.994810 4.053761 2.437618 3.096894 2.430897 3.641811 1.809213 0.000000 5.073494 2.543875 2.741935 2.757836 4.211043 3.933835 5.033433 2.210242 1.092687 3.458784 2.140379 3.904322 3.430348 3.387735 1.995250 4.617439 4.749678 3.891857 4.479120 6.083169 5.018358 0.000000 5.031924 5.311458 2.747653 4.093143 2.564656 5.120793 4.039868 2.201566 3.449589 1.092699 3.902413 2.158207 3.436992 4.252060 4.644686 2.059649 2.633547 5.416972 6.071154 4.455188 4.393672 4.387140 0.000000 7.326502 4.635640 4.646591 5.875722 4.934109 7.130495 6.402126 3.451224 3.909296 2.164556 3.417399 1.095922 2.169552 6.037532 6.053132 4.404357 5.019279 7.311128 8.028257 6.893305 6.593492 5.000221 2.465145 0.000000 8.289904 2.749382 5.387789 6.272833 6.260724 7.647889 7.643037 3.971354 3.461070 3.457476 2.195408 2.188558 1.096800 6.536026 5.994840 5.989367 6.510022 7.697718 8.402965 8.395254 7.695598 4.329618 4.339336 2.513470 0.000000 8.418876 0.988928 5.679984 6.107355 6.937784 7.413225 8.097475 4.436909 3.229215 4.690033 1.984849 3.920990 2.525762 6.478567 5.438498 6.947087 7.325877 7.343167 7.970095 9.041823 8.046454 3.515829 5.763132 4.652901 2.377889 0.000000 1.8739447 0.4231731 0.3544413 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= 153 153 153 153 153 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 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= 5460 NPrTT= 27807 LenC2= 5102 LenP2D= 17584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.28D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.048362813550 -593.117749198486 -0.069386384937 -593.244247466012 -0.126498267525 -593.248062212853 -0.003814746841 -593.252421479052 -0.004359266199 -593.252663452981 -0.000241973929 -593.252676841402 -0.000013388421 -593.252680573607 -0.000003732205 -593.252697789088 -0.000017215480 -593.252697829902 -0.000000040814 -593.252697962176 -0.000000132274 -593.252698048332 -0.000000086156 -593.252698052824 -0.000000004492 -593.252698053065 -0.000000000241 -593.252698053096 -0.000000000031 -593.252698053105 -0.000000000009 -593.252698053 16 5.911662979994e+02 -2.964506784583e+03 9.900157608280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.69227057e-01 3.66556693e-01 -5.41970289e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029865951 0.004689424 0.012997422 0.003939089 -0.031785166 -0.008310241 -0.001394064 -0.011552088 -0.014521250 -0.002357122 -0.001710943 -0.007026361 0.003453078 -0.003108616 0.003542949 0.005892298 -0.013020649 0.008833305 0.003075334 0.011906602 -0.007528712 0.008523995 0.004212745 0.000452937 -0.007077172 -0.014333138 -0.000726186 -0.004994488 0.015178871 0.000804919 -0.015370776 0.015675803 0.006405855 0.001163469 0.002161737 -0.001586812 0.011933668 0.013088378 0.003359791 -0.003765337 0.001782756 0.011762636 0.006537818 -0.001696216 -0.001279772 0.006148098 0.001440125 -0.002434491 -0.005597662 0.010634631 0.006706193 0.005062767 -0.005209802 -0.008798466 -0.005150202 -0.001007963 0.004616988 -0.005191215 0.003917031 0.001783992 0.004905046 -0.004563602 -0.009258698 -0.001164754 -0.004145596 -0.002120499 -0.005573741 0.002619708 0.000788825 0.002436876 0.005438728 0.001704829 0.008746682 -0.000224255 0.000134564 0.015684268 -0.000388505 -0.000303715 0.031785166 0.008609460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.266122524249 -593.266136778044 -0.000014253795 -593.266136008272 0.000000769772 -593.266137319878 -0.000001311606 -593.266137339003 -0.000000019125 -593.266137343956 -0.000000004953 -593.266137344742 -0.000000000786 -593.266137344781 -0.000000000039 -593.266137344776 0.000000000006 -593.266137345 9 5.903714558230e+02 -2.942722833880e+03 9.796013626387e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786429 -18.764531 -14.018002 -9.962327 -9.946201 -9.945708 -9.945602 -9.934230 -9.933962 -9.904999 -9.896755 -9.892973 -9.892656 -0.963200 -0.939829 -0.862172 -0.763324 -0.710215 -0.684151 -0.669072 -0.624764 -0.600197 -0.559498 -0.538748 -0.520139 -0.493869 -0.446440 -0.439832 -0.433229 -0.428471 -0.420996 -0.400440 -0.386319 -0.384074 -0.372102 -0.354996 -0.348494 -0.340718 -0.327033 -0.324549 -0.314237 -0.293432 -0.290490 -0.265152 -0.245704 -0.209176 -0.193645 -0.165314 -0.029162 -0.014460 0.037227 0.048298 0.080833 0.086995 0.097001 0.100499 0.109928 0.114680 0.122433 0.134740 0.136407 0.149518 0.160521 0.163155 0.172892 0.175369 0.177975 0.192649 0.196496 0.207733 0.211940 0.227308 0.242214 0.243344 0.263801 0.275521 0.287513 0.289270 0.301536 0.311049 0.322808 0.333673 0.344477 0.349025 0.355859 0.358774 0.368874 0.376274 0.382957 0.392127 0.397032 0.402631 0.424189 0.428825 0.436898 0.439910 0.451303 0.463970 0.470606 0.502514 0.516835 0.527984 0.569788 0.588225 0.617045 0.644698 0.651478 0.660928 0.696656 0.708113 0.721343 0.735841 0.755168 0.840058 0.854572 0.885588 0.890175 0.905678 0.920924 0.947752 0.953782 0.964062 0.986277 1.001376 1.027701 1.032600 1.059493 1.085173 1.098125 1.108603 1.111816 1.134871 1.156165 1.168729 1.189668 1.231847 1.302633 1.334612 1.453800 1.492482 1.537067 1.695411 1.727529 22.282487 22.477492 22.535455 22.544887 22.579355 22.601876 22.644602 22.647340 22.706274 22.779187 31.561838 41.516971 41.524380 29.117060 29.118247 22.047503 15.957281 15.958250 15.957438 15.958445 15.957400 15.957403 15.955991 15.955014 15.954826 15.953650 2.579838 2.381368 1.885253 1.582290 1.490446 1.672712 1.707795 1.698143 1.556753 1.591992 1.623625 1.487086 1.264936 1.294723 1.375981 1.572778 1.221656 1.162598 1.436265 1.272484 1.443550 1.418091 1.281014 1.319397 1.520612 1.362117 1.357200 1.632063 1.612695 1.746261 2.020334 1.367034 2.181114 1.641410 1.575607 1.423527 1.663814 1.495891 1.990369 1.315885 1.306165 1.457254 1.266101 1.478338 1.598491 1.502539 1.531852 1.180705 1.378734 1.547210 1.593739 1.613263 1.571719 1.408544 1.290667 1.492828 1.482633 1.509143 1.212182 1.471064 1.424626 1.480968 1.780006 1.420005 1.594753 1.501206 1.636978 1.749551 1.501467 1.628943 1.255018 2.173507 1.723075 1.721926 1.965864 1.671374 2.039376 1.774791 2.073918 2.098245 2.154489 1.901163 2.275165 1.747496 2.246683 1.779931 1.619168 2.331782 2.074154 2.082427 2.075907 3.212276 2.291940 2.083935 2.125615 2.587727 2.725167 2.463591 2.535989 2.458497 2.778968 2.987630 2.868183 2.873024 2.836164 2.879112 2.974691 2.850500 2.797476 2.916835 2.983141 2.748723 2.710008 2.789444 2.785938 2.979238 2.655610 2.630561 2.829947 2.712784 2.560018 2.668264 2.686372 2.685003 2.711554 2.887942 2.853721 4.273020 5.176102 5.060757 57.409432 57.406098 57.410824 57.406457 57.399996 57.383602 57.390973 57.391675 57.398830 57.381837 80.070058 105.847590 105.845618 5.903714558230D+02 PT1089.600S 2017-07-14T21:09:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85934 0.95055 0.90220 1.15637 0.98698 1.25725 0.39371 0.18582 0.41914 1.13231 0.85944 0.94816 0.90060 1.00693 1.12721 1.31900 0.21867 0.39734 0.53676 1.15916 0.83110 0.81112 0.74554 0.92915 0.96174 1.18217 0.08508 0.11323 0.38087 1.17430 0.81421 0.73411 0.61911 0.89370 0.85571 0.89472 0.07796 0.12662 0.16466 1.17429 0.81423 0.73317 0.61991 0.86033 0.84224 0.94411 0.06129 0.11634 0.19814 1.17441 0.81416 0.74499 0.60738 0.83497 0.79756 0.95573 0.09039 0.10213 0.18674 1.17440 0.81413 0.74284 0.62304 0.88222 0.83087 0.87534 0.11544 0.11548 0.14704 1.17443 0.81409 0.76843 0.29950 0.83156 0.94340 0.78626 -0.10153 -0.23352 0.19930 1.17424 0.81412 0.73986 0.54546 0.89559 0.92714 0.83760 0.14283 0.16309 0.27339 1.17429 0.81416 0.74246 0.54027 0.91689 0.90497 0.82111 0.06410 0.14176 0.28867 1.17449 0.81399 0.77679 0.31896 0.89838 0.81999 0.80105 -0.07932 -0.03844 0.20208 1.17442 0.81411 0.75533 0.52387 0.91865 0.93250 0.74931 -0.00711 0.08818 0.24376 1.17429 0.81421 0.74041 0.53564 0.92018 0.89205 0.83382 0.17709 0.05598 0.29284 0.51022 0.26840 0.51528 0.26975 0.51358 0.26661 0.51037 0.27399 0.51182 0.29349 0.51537 0.26667 0.51546 0.26493 0.51191 0.29509 0.51295 0.24587 0.51830 0.25111 0.51666 0.26504 0.51322 0.26717 0.48555 0.16203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.243801 -0.446410 -0.199151 -0.355082 -0.364053 -0.308447 -0.320810 0.518077 -0.513311 -0.408682 0.312029 -0.193026 -0.436504 0.221382 0.214972 0.219804 0.215635 0.194691 0.217959 0.219613 0.193005 0.241180 0.230591 0.218307 0.219614 0.352417 0.00000 4.44355823e-01 4.14767270e-01 -9.77134944e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1294 1.0542 -0.2484 1.5648 -73.6841 -72.0436 -80.3863 0.9064 1.9286 -1.5373 1.6872 3.3278 -5.0150 0.9064 1.9286 -1.5373 159.0251 12.8478 -4.3316 -16.4024 3.0870 -11.8592 -8.6237 -3.0458 -1.1264 4.9689 -2836.6184 -726.7432 -153.7774 -114.6322 10.9387 41.0136 31.2508 -24.5385 36.3534 -576.5204 -547.7712 -157.4141 -1.2796 -12.6694 -7.0875 0 -593.2661373 7.023E-9 5.378E-5 1.2543954,2.4741268,-3.7285223,0.6738781,1.4338598,-1.1429293 C01 [X(C10H13N1O2)] 0.4443558 0.4147673 -0.0977135 @ 0.000014211 -0.000055230 0.000001598 -0.000013446 -0.000101926 -0.000023352 -0.000236647 -0.000088675 0.000046544 0.000115398 0.000108356 -0.000025338 0.000090717 -0.000051149 -0.000030355 -0.000091960 -0.000024267 -0.000006024 -0.000043544 0.000088060 -0.000045125 0.000146779 0.000051503 0.000040985 -0.000004465 -0.000071793 0.000045204 0.000021589 0.000086211 -0.000053039 -0.000018629 0.000124944 -0.000015924 -0.000039821 -0.000094206 0.000014813 0.000025306 0.000049479 -0.000020520 0.000013330 -0.000023531 0.000019684 -0.000037091 -0.000018050 -0.000012254 0.000006170 -0.000006541 -0.000003302 -0.000023395 0.000027386 0.000011135 0.000025177 0.000004589 -0.000000256 -0.000003184 0.000022242 0.000033739 -0.000011244 -0.000014529 0.000011484 0.000014988 -0.000019531 0.000001706 0.000009751 0.000019543 -0.000016681 -0.000006611 -0.000030563 0.000005208 0.000023691 0.000007470 -0.000010943 -0.000002586 -0.000011296 -0.000002838 0.000025516 0.000021502 0.000033853 166.11249999999995 AuxInfo=1/0/N:12,10,13,4,5,6,7,9,8,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s2s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000141343 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,13,4,5,6,7,9,8,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s2s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23078.inp" -scrdir="/scratch/" chk=000141343-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 000141343 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000385 0.000093 0.081931 0.024628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.333027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.4839063527 156 364 156 48 48 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,13,4,5,6,7,9,8,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s2s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.515773 0.000000 2.904798 4.855391 0.000000 2.479760 5.183169 1.483531 0.000000 2.495846 6.185187 1.477539 2.463694 0.000000 1.471850 6.462265 2.487197 1.536988 2.883965 0.000000 1.469527 7.273106 2.478405 2.864769 1.540241 2.392705 0.000000 4.318946 3.712592 1.416977 2.513011 2.504565 3.785138 3.779536 0.000000 5.204089 2.389474 2.467044 2.987472 3.815176 4.308312 4.904481 1.425206 0.000000 5.197275 4.219331 2.485412 3.765877 2.901275 4.970027 4.370785 1.430977 2.447846 0.000000 6.575954 1.410370 3.752926 4.367440 4.961411 5.714852 6.171806 2.458580 1.406696 2.810625 0.000000 6.573656 3.734718 3.767817 4.930862 4.309311 6.226260 5.763356 2.465035 2.813448 1.409337 2.420534 0.000000 7.193205 2.475525 4.291014 5.203643 5.191223 6.568296 6.562763 2.874560 2.465831 2.462514 1.416597 1.410976 0.000000 2.763671 5.597976 2.138099 1.114179 2.790026 2.171976 3.314744 2.978941 3.506224 4.027290 4.766620 5.163868 5.498254 0.000000 3.420506 4.472050 2.132465 1.100936 3.413291 2.162266 3.844915 2.677519 2.577981 4.073800 3.912478 5.018272 4.984583 1.788247 0.000000 3.422281 6.292990 2.119533 3.407472 1.103947 3.840573 2.151587 2.670827 4.040909 2.610796 4.989330 3.936292 4.977497 3.811747 4.227951 0.000000 2.815617 6.609819 2.149988 2.827415 1.114786 3.377186 2.182874 2.972242 4.293168 3.143463 5.356934 4.504138 5.474117 2.698154 3.835233 1.796956 0.000000 2.122203 6.392709 2.783912 2.182130 3.283233 1.111740 2.656291 3.969341 4.353613 5.189694 5.729687 6.382253 6.639635 3.095485 2.480883 4.026834 4.041119 0.000000 2.062978 6.997584 3.443932 2.187035 3.871777 1.102318 3.324025 4.655060 5.006838 5.886272 6.393161 7.099047 7.344872 2.470613 2.541321 4.883097 4.180590 1.810567 0.000000 2.061819 8.252259 3.433512 3.851232 2.186465 3.325238 1.102566 4.647457 5.874180 5.003281 7.085498 6.392258 7.336305 4.109622 4.881719 2.540985 2.465185 3.643933 4.111580 0.000000 2.118875 7.226098 2.777773 3.271928 2.178494 2.655057 1.111943 3.966284 4.955488 4.611916 6.195081 5.926771 6.636796 3.994809 4.053761 2.437618 3.096893 2.430897 3.641811 1.809213 0.000000 5.073494 2.543875 2.741935 2.757837 4.211043 3.933835 5.033433 2.210242 1.092688 3.458784 2.140379 3.904322 3.430348 3.387735 1.995250 4.617439 4.749678 3.891857 4.479119 6.083169 5.018358 0.000000 5.031924 5.311458 2.747652 4.093143 2.564656 5.120793 4.039868 2.201566 3.449588 1.092698 3.902413 2.158206 3.436992 4.252060 4.644685 2.059650 2.633547 5.416972 6.071154 4.455189 4.393672 4.387140 0.000000 7.326502 4.635640 4.646590 5.875722 4.934109 7.130496 6.402125 3.451224 3.909295 2.164556 3.417399 1.095922 2.169552 6.037532 6.053131 4.404357 5.019279 7.311128 8.028256 6.893305 6.593492 5.000221 2.465145 0.000000 8.289904 2.749382 5.387788 6.272833 6.260724 7.647889 7.643037 3.971354 3.461070 3.457476 2.195409 2.188558 1.096800 6.536026 5.994840 5.989367 6.510022 7.697718 8.402965 8.395253 7.695598 4.329617 4.339335 2.513470 0.000000 8.418876 0.988928 5.679983 6.107355 6.937784 7.413225 8.097474 4.436909 3.229215 4.690033 1.984849 3.920990 2.525762 6.478567 5.438497 6.947087 7.325876 7.343167 7.970095 9.041823 8.046453 3.515828 5.763131 4.652901 2.377889 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,13,4,5,6,7,9,8,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s3;s8;s8;s2s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8739449 0.4231731 0.3544413 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= 5460 NPrTT= 27807 LenC2= 5102 LenP2D= 17584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.28D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.074129519456 -593.133590245150 -0.059460725694 -593.253120905314 -0.119530660164 -593.259921763691 -0.006800858377 -593.265569870151 -0.005648106460 -593.266172767161 -0.000602897010 -593.266198501536 -0.000025734375 -593.266204630530 -0.000006128994 -593.266097456115 0.000107174415 -593.266097530888 -0.000000074774 -593.266097693828 -0.000000162940 -593.266097804671 -0.000000110843 -593.266097808237 -0.000000003565 -593.266097808533 -0.000000000296 -593.266097808574 -0.000000000041 -593.266097808593 -0.000000000019 -593.266097809 16 5.903717181867e+02 -2.942723381425e+03 9.796016590769e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 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= 6.40D-15 1.23D-09 XBig12= 3.29D+02 9.32D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 8.49D+01 1.44D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 3.48D-01 5.89D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 1.22D-04 1.08D-03. 46 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.05D-08 9.66D-06. 3 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.17D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 4.91D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.873 -0.172 124.343 -1.794 1.851 68.861 299.381 -6.733 241.131 -7.279 8.320 110.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1007.100S 2017-07-14T21:13:23.000+02:00 -18.78643 -18.76452 -14.01798 -9.96232 -9.94621 -9.94570 -9.94560 -9.93424 -9.93396 -9.90500 -9.89675 -9.89296 -9.89265 -0.96320 -0.93982 -0.86217 -0.76332 -0.71022 -0.68415 -0.66907 -0.62476 -0.60020 -0.55950 -0.53874 -0.52014 -0.49386 -0.44644 -0.43982 -0.43323 -0.42848 -0.42100 -0.40044 -0.38632 -0.38407 -0.37210 -0.35500 -0.34849 -0.34072 -0.32703 -0.32455 -0.31424 -0.29343 -0.29049 -0.26515 -0.24570 -0.20917 -0.19364 -0.16531 -0.02915 -0.01446 0.03723 0.04830 0.08083 0.08699 0.09701 0.10050 0.10993 0.11468 0.12244 0.13474 0.13640 0.14952 0.16052 0.16315 0.17290 0.17537 0.17798 0.19264 0.19650 0.20774 0.21195 0.22731 0.24223 0.24335 0.26384 0.27553 0.28753 0.28928 0.30155 0.31107 0.32282 0.33371 0.34448 0.34903 0.35587 0.35879 0.36887 0.37629 0.38296 0.39214 0.39705 0.40263 0.42419 0.42883 0.43690 0.43991 0.45131 0.46398 0.47062 0.50251 0.51684 0.52799 0.56982 0.58823 0.61705 0.64470 0.65152 0.66093 0.69667 0.70812 0.72137 0.73585 0.75518 0.84009 0.85458 0.88560 0.89021 0.90568 0.92093 0.94774 0.95380 0.96407 0.98629 1.00137 1.02774 1.03261 1.05952 1.08518 1.09814 1.10862 1.11181 1.13487 1.15617 1.16874 1.18966 1.23185 1.30264 1.33464 1.45380 1.49248 1.53707 1.69543 1.72754 22.28249 22.47749 22.53546 22.54489 22.57936 22.60188 22.64461 22.64735 22.70628 22.77919 31.56186 41.51699 41.52438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.243747 -0.446426 -0.198970 -0.355360 -0.364248 -0.308314 -0.320973 0.518097 -0.513183 -0.408735 0.312158 -0.193051 -0.436560 0.221430 0.214990 0.219823 0.215685 0.194654 0.217966 0.219652 0.193046 0.241167 0.230573 0.218304 0.219612 0.352411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.243747 -0.094015 -0.198970 0.081059 0.071261 0.104305 0.091725 0.518097 -0.272016 -0.178161 0.312158 0.025253 -0.216947 0.00000 4.39088200e-01 4.27685627e-01 -5.70971953e-02 1.74873400e+02 -1.72080380e-01 1.24342707e+02 -1.79356335e+00 1.85099102e+00 6.88611648e+01 -17.6574 -11.5338 -3.7467 0.0007 0.0009 0.0009 37.3386 55.7745 127.7832 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 36.9732 55.7171 127.7708 196.5755 222.0045 227.4266 270.9346 295.5448 344.0341 351.6679 382.4600 442.6941 455.7741 474.4745 502.2036 521.6710 604.7468 617.5910 677.5772 693.4670 749.0967 801.5255 824.4005 837.9983 840.6077 847.5047 914.9194 943.9043 955.8008 980.3301 1021.2657 1043.8810 1053.6526 1082.9749 1093.7804 1102.3295 1147.6172 1169.9386 1184.7359 1200.1468 1204.3815 1252.2769 1261.3031 1285.9270 1308.0872 1335.1729 1347.7319 1361.3752 1365.4864 1377.7509 1390.0478 1444.9634 1451.2569 1452.7790 1460.6838 1476.4845 1495.3554 1579.9737 1636.3073 2911.2938 2921.7160 2951.3869 2956.8853 3054.3660 3081.2583 3085.9983 3087.8828 3121.1929 3143.7342 3172.1697 3176.0266 3588.9536 3.4384 4.2855 4.2809 3.7590 2.4610 2.8109 4.1348 4.4651 1.1041 4.2653 1.9555 2.9495 2.7957 3.5407 4.5607 6.0983 3.5482 2.7673 1.8243 4.0669 1.5288 4.1556 1.5096 1.8726 3.3606 1.8258 2.4382 1.3087 3.1039 4.8301 2.3249 2.0411 1.9260 4.6351 1.7167 2.1661 1.4157 2.8505 1.1629 1.0878 1.6069 1.5056 1.3970 1.2100 1.3944 1.3081 1.2558 2.1472 1.4676 1.2999 5.1031 1.0837 1.0928 1.0963 1.1259 2.9697 2.7407 6.2405 6.2631 1.0694 1.0713 1.0669 1.0669 1.0911 1.0960 1.0969 1.0900 1.0870 1.0938 1.0915 1.0933 1.0660 0.0028 0.0078 0.0412 0.0856 0.0715 0.0857 0.1788 0.2298 0.0770 0.3108 0.1685 0.3406 0.3422 0.4696 0.6777 0.9778 0.7646 0.6219 0.4935 1.1523 0.5054 1.5730 0.6045 0.7748 1.3991 0.7727 1.2025 0.6870 1.6707 2.7349 1.4287 1.3104 1.2598 3.2029 1.2100 1.5508 1.0986 2.2988 0.9617 0.9231 1.3733 1.3911 1.3095 1.1789 1.4058 1.3739 1.3439 2.3446 1.6123 1.4538 5.8096 1.3332 1.3561 1.3632 1.4154 3.8143 3.6108 9.1785 9.8803 5.3401 5.3880 5.4758 5.4958 5.9973 6.1309 6.1550 6.1236 6.2393 6.3690 6.4712 6.4974 8.0896 0.9194 0.3306 2.8612 13.0754 2.4627 1.1905 8.4603 9.8415 139.0854 12.4029 2.4631 2.3144 2.6678 2.2472 5.2627 3.3200 1.7038 16.0181 35.0733 1.0836 61.1520 15.3861 2.1766 8.5260 10.7534 23.8666 9.1755 0.8766 109.7882 61.8162 6.1617 0.5516 14.0950 46.3516 18.9601 11.9795 231.9288 12.1605 20.4299 1.1849 51.0967 45.4602 47.4001 9.9909 17.4923 2.7456 10.2869 15.7002 12.3844 5.1640 18.5791 3.3877 15.1960 24.4737 30.3737 12.6753 150.2232 88.2052 270.2810 59.3695 72.6850 35.4020 108.3784 25.8914 39.4136 34.4739 22.2599 8.9739 25.9996 15.3027 4.2613 34.8914 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.09 0.03 0.00 0.18 0.00 -0.01 -0.06 0.02 -0.09 -0.20 0.01 -0.01 0.10 -0.03 0.02 -0.14 -0.05 0.07 0.18 0.00 -0.01 -0.05 0.02 -0.01 0.05 -0.01 0.00 -0.13 0.02 0.00 0.06 -0.01 0.01 -0.12 0.01 0.02 -0.03 0.11 -0.26 -0.17 -0.02 -0.09 -0.39 -0.04 0.04 0.14 0.10 -0.10 0.15 -0.12 0.17 -0.18 0.00 -0.05 -0.21 -0.02 0.07 0.33 -0.14 0.20 0.14 0.05 -0.03 0.15 0.00 0.01 -0.20 -0.02 0.03 -0.19 0.01 0.03 -0.02 0.03 0.00 0.20 0.00 0.07 0.21 0.05 0.03 0.00 0.00 -0.05 -0.22 0.04 0.00 -0.09 0.04 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