Gaussian 09 GINC-KIMIK2029 CBGUSER 000060993 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.0776 0 1 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)(3,4)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24798.inp" -scrdir="/scratch/" chk=000060993.chk nprocshared=4 mem=7GB #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 000060993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 4 5 6 23 24 6 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 1.4625 1.4625 1.4623 1.4589 1.0195 1.0195 1.5258 1.0985 1.0954 1.5192 1.0948 1.0972 1.5194 1.0928 1.0971 1.0957 1.0919 1.0944 1.0955 1.0961 1.0943 1.0955 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 6 6 23 1 1 1 6 6 9 1 1 1 7 7 11 1 1 1 8 8 13 2 2 2 3 3 15 4 4 4 17 17 18 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 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 8 8 8 4 5 5 23 24 24 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 110.4537 110.4566 110.4587 109.6938 109.6601 105.9152 110.1635 111.1469 111.0805 110.3383 106.3854 107.5913 111.18 110.5949 111.9871 105.6605 109.5821 107.5824 111.1837 111.4857 112.1585 103.9831 109.9057 107.7659 110.1727 109.1998 104.9764 111.0744 113.1454 108.0359 112.5609 111.8894 109.4425 109.1403 106.3351 107.185 112.4793 111.8021 109.5996 108.9846 106.4325 107.2735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 23 23 23 24 24 24 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 9 10 6 9 10 7 11 12 7 11 12 8 13 14 8 13 14 3 15 16 3 15 16 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -178.4511 58.9315 -60.8303 59.0499 -63.5675 176.6707 57.4974 174.5531 -65.4643 179.9951 -62.9491 57.0335 -177.5029 -61.9688 58.9864 60.0011 175.5351 -63.5097 57.2974 179.5449 -64.8268 -58.6251 63.6224 179.2507 179.2513 58.1172 -63.59 -57.6571 -178.7912 59.5016 58.7635 -62.3706 175.9222 -75.8157 47.5215 166.1739 164.1572 -72.5056 46.1468 48.5175 171.8547 -69.4929 -74.7364 48.2684 167.0788 165.1767 -71.8185 46.9919 50.0515 173.0563 -68.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3173 LenP2D= 11268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.14D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00261 0.00410 0.00568 0.00636 0.00919 0.00944 0.01792 0.02612 0.04041 0.04196 0.04444 0.04566 0.05395 0.05577 0.05598 0.05608 0.05646 0.05716 0.05743 0.05764 0.09308 0.09528 0.09577 0.09752 0.12902 0.13001 0.13028 0.13361 0.15701 0.15907 0.15988 0.16021 0.16034 0.16096 0.16287 0.16640 0.19177 0.19985 0.21457 0.23235 0.25076 0.26650 0.29778 0.30601 0.31364 0.33367 0.33928 0.33986 0.34091 0.34154 0.34160 0.34189 0.34220 0.34288 0.34306 0.34374 0.34567 0.34587 0.34803 0.37322 0.37877 0.39491 0.43357 0.44445 0.46760 RFO step: Lambda=-7.49932171D-08. 1 2 0.00070406 0.00000031 0.00000107 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.80583 2.81053 2.81253 2.78956 1.93681 1.93657 2.93908 2.11920 2.09160 2.91165 2.08896 2.11742 2.91201 2.08963 2.11780 2.08789 2.09100 2.08888 2.08593 2.09057 2.08846 2.08591 2.09061 1.98033 1.96187 1.97110 1.99514 1.99437 1.94944 1.96675 1.95284 1.89963 1.90172 1.88380 1.85447 1.96982 1.88111 1.94454 1.89222 1.91605 1.85545 1.97369 1.88005 1.94198 1.89268 1.91616 1.85439 2.00334 1.90270 1.88829 1.89224 1.91672 1.85488 1.95273 1.92002 1.92903 1.88302 1.87789 1.89954 1.95395 1.92026 1.92851 1.88279 1.87761 1.89907 -2.58626 1.54677 -0.49731 1.43359 -0.71657 -2.76064 1.31465 -2.87961 -0.85039 -2.70987 -0.62094 1.40828 -2.68348 -0.59232 1.43358 1.33162 -2.86041 -0.83450 1.11734 -3.03974 -1.02965 -1.15927 0.96683 2.97692 -3.10603 1.04537 -0.97438 -0.92765 -3.05943 1.20400 1.07907 -1.05271 -3.07246 -1.07429 1.01843 3.11655 3.12639 -1.06407 1.03404 1.10633 -3.08413 -0.98602 -1.07548 1.01792 3.11526 3.12381 -1.06598 1.03137 1.10471 -3.08508 -0.98774 0.00003 0.00002 -0.00006 -0.00003 -0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00005 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00006 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00016 0.00012 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00010 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00004 0.00008 0.00016 -0.00020 0.00016 0.00027 0.00015 0.00019 0.00003 -0.00012 0.00000 -0.00017 0.00005 0.00019 -0.00013 0.00005 -0.00014 0.00001 0.00000 -0.00013 0.00002 0.00001 0.00004 -0.00002 0.00010 -0.00007 -0.00004 -0.00009 0.00003 0.00010 0.00008 -0.00006 0.00009 0.00007 0.00003 -0.00005 -0.00008 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00021 -0.00022 0.00002 -0.00015 -0.00016 -0.00007 -0.00021 -0.00026 0.00005 -0.00010 -0.00014 -0.00024 -0.00025 -0.00012 -0.00032 -0.00033 -0.00020 0.00028 0.00024 0.00027 -0.00039 -0.00043 -0.00040 0.00008 0.00016 -0.00001 0.00025 0.00033 0.00016 0.00022 0.00030 0.00014 -0.00032 -0.00026 -0.00026 -0.00018 -0.00012 -0.00012 -0.00010 -0.00005 -0.00005 -0.00017 -0.00013 -0.00015 -0.00014 -0.00011 -0.00012 -0.00027 -0.00023 -0.00025 -0.00007 -0.00001 -0.00007 -0.00002 -0.00005 -0.00007 0.00007 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00008 0.00001 -0.00005 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00006 0.00000 -0.00003 0.00004 0.00005 0.00007 0.00010 -0.00001 -0.00017 -0.00012 0.00014 0.00006 0.00003 -0.00007 -0.00001 0.00001 -0.00001 0.00005 -0.00017 0.00016 0.00001 -0.00005 0.00001 0.00006 -0.00005 -0.00015 0.00005 0.00011 0.00005 -0.00001 0.00014 0.00000 -0.00007 0.00001 -0.00005 -0.00003 -0.00006 -0.00007 0.00014 -0.00002 -0.00001 0.00001 -0.00068 -0.00060 -0.00056 -0.00059 -0.00051 -0.00047 0.00017 0.00015 0.00017 0.00009 0.00007 0.00009 0.00037 0.00031 0.00048 0.00048 0.00042 0.00059 -0.00063 -0.00064 -0.00070 -0.00082 -0.00083 -0.00089 -0.00014 0.00001 -0.00007 -0.00016 -0.00001 -0.00009 -0.00008 0.00007 -0.00001 -0.00011 -0.00001 -0.00009 -0.00005 0.00005 -0.00003 -0.00011 -0.00001 -0.00009 0.00053 0.00042 0.00048 0.00047 0.00036 0.00042 0.00042 0.00031 0.00038 0.00008 0.00010 -0.00008 -0.00008 -0.00006 -0.00007 0.00008 -0.00007 -0.00006 0.00011 0.00001 -0.00001 0.00012 -0.00001 -0.00009 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00005 0.00003 0.00015 -0.00023 0.00020 0.00033 0.00023 0.00029 0.00002 -0.00029 -0.00011 -0.00004 0.00011 0.00022 -0.00020 0.00004 -0.00013 0.00000 0.00005 -0.00030 0.00018 0.00001 -0.00001 -0.00001 0.00016 -0.00012 -0.00020 -0.00003 0.00014 0.00014 0.00007 0.00008 0.00009 0.00000 0.00003 -0.00010 -0.00011 -0.00004 -0.00004 0.00014 -0.00002 -0.00003 -0.00002 -0.00073 -0.00082 -0.00078 -0.00056 -0.00065 -0.00062 0.00011 -0.00006 -0.00009 0.00014 -0.00003 -0.00006 0.00013 0.00006 0.00036 0.00016 0.00009 0.00039 -0.00035 -0.00040 -0.00043 -0.00121 -0.00126 -0.00129 -0.00006 0.00017 -0.00008 0.00009 0.00032 0.00007 0.00014 0.00037 0.00012 -0.00043 -0.00028 -0.00035 -0.00023 -0.00007 -0.00015 -0.00021 -0.00006 -0.00014 0.00036 0.00029 0.00034 0.00032 0.00025 0.00030 0.00015 0.00008 0.00012 2.80591 2.81064 2.81244 2.78948 1.93676 1.93650 2.93917 2.11913 2.09154 2.91176 2.08897 2.11741 2.91212 2.08962 2.11771 2.08788 2.09097 2.08887 2.08593 2.09059 2.08849 2.08590 2.09065 1.98036 1.96202 1.97086 1.99534 1.99470 1.94967 1.96704 1.95286 1.89934 1.90161 1.88377 1.85458 1.97004 1.88091 1.94458 1.89209 1.91605 1.85550 1.97339 1.88023 1.94199 1.89267 1.91614 1.85454 2.00322 1.90251 1.88825 1.89238 1.91687 1.85495 1.95281 1.92011 1.92903 1.88305 1.87780 1.89943 1.95391 1.92022 1.92865 1.88277 1.87758 1.89905 -2.58699 1.54595 -0.49809 1.43303 -0.71722 -2.76127 1.31476 -2.87967 -0.85048 -2.70973 -0.62097 1.40822 -2.68335 -0.59226 1.43394 1.33178 -2.86031 -0.83411 1.11699 -3.04014 -1.03008 -1.16048 0.96557 2.97563 -3.10609 1.04554 -0.97446 -0.92756 -3.05911 1.20408 1.07921 -1.05234 -3.07233 -1.07472 1.01816 3.11619 3.12616 -1.06414 1.03389 1.10611 -3.08419 -0.98616 -1.07511 1.01820 3.11560 3.12414 -1.06573 1.03167 1.10486 -3.08501 -0.98761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.002204 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.121236e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 4 5 6 23 24 6 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 1.4848 1.4873 1.4883 1.4762 1.0249 1.0248 1.5553 1.1214 1.1068 1.5408 1.1054 1.1205 1.541 1.1058 1.1207 1.1049 1.1065 1.1054 1.1038 1.1063 1.1052 1.1038 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 6 6 23 1 1 1 6 6 9 1 1 1 7 7 11 1 1 1 8 8 13 2 2 2 3 3 15 4 4 4 17 17 18 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 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 8 8 8 4 5 5 23 24 24 6 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 113.4647 112.4067 112.9355 114.313 114.269 111.6947 112.6863 111.8896 108.8408 108.9608 107.934 106.2535 112.8622 107.7794 111.4137 108.4163 109.7818 106.3093 113.0841 107.7186 111.267 108.4428 109.7877 106.2485 114.7832 109.0168 108.1909 108.4173 109.8202 106.2765 111.8833 110.0089 110.5252 107.8891 107.5954 108.8356 111.9532 110.0227 110.4957 107.8758 107.5792 108.8084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 23 23 23 24 24 24 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 9 10 6 9 10 7 11 12 7 11 12 8 13 14 8 13 14 3 15 16 3 15 16 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -148.1819 88.6232 -28.4938 82.1387 -41.0562 -158.1733 75.3241 -164.9893 -48.7236 -155.2639 -35.5773 80.6883 -153.7521 -33.9377 82.138 76.2963 -163.8893 -47.8135 64.0189 -174.1644 -58.9945 -66.4215 55.3952 170.5652 -177.9625 59.8954 -55.8277 -53.1506 -175.2926 68.9843 61.8263 -60.3158 -176.0389 -61.5524 58.352 178.5649 179.1288 -60.9668 59.2461 63.3879 -176.7076 -56.4947 -61.6203 58.3222 178.4914 178.9814 -61.0761 59.0931 63.2952 -176.7623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.0776 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.15941 0.83081 0.83710 0.74578 0.90629 0.90615 1.20963 0.03384 0.03400 0.37838 1.15941 0.83098 0.84937 0.75560 1.05671 1.03430 0.97036 0.37529 0.28591 0.17639 1.17431 0.81410 0.73746 0.60235 0.82049 0.91935 0.91490 0.05533 0.14578 0.16679 1.17427 0.81421 0.73458 0.59027 0.88443 0.85761 0.91844 0.13706 0.03633 0.17670 1.17427 0.81421 0.73471 0.59032 0.91467 0.82868 0.91906 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AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)(3,4)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.858371 0.000000 1.484780 2.553983 0.000000 1.487271 4.983565 2.484983 0.000000 1.488325 4.522155 2.470702 2.480382 0.000000 2.530775 1.476171 1.555296 3.796430 3.231891 0.000000 2.523211 5.299066 3.171400 1.540780 3.812632 4.218518 0.000000 2.527477 5.722780 3.801550 3.178949 1.540967 4.320606 4.305499 0.000000 2.168810 2.767659 1.121434 3.016833 2.630318 2.193169 3.966132 4.145163 0.000000 2.119215 2.810184 1.106828 2.524477 3.387105 2.168907 2.746392 4.632165 1.782553 0.000000 2.106656 5.900640 3.401444 1.105431 2.534346 4.611729 2.161514 2.731804 3.850420 3.602535 0.000000 2.164334 5.178618 2.693827 1.120493 2.938793 4.207388 2.190455 3.890108 2.850907 2.589940 1.781334 0.000000 2.107042 3.973157 2.512107 3.396920 1.105784 2.812711 4.617931 2.162284 2.519801 3.592207 3.609702 3.784154 0.000000 2.163572 5.089384 2.939086 2.677343 1.120692 3.972245 4.190241 2.190844 2.717020 3.748815 2.636006 2.727948 1.781067 0.000000 2.769578 2.112508 2.173814 3.895611 3.686167 1.104863 3.962538 4.487734 3.096282 2.480984 4.675486 4.515934 3.440651 4.577017 0.000000 2.761158 2.103160 2.193252 4.210567 2.941672 1.106509 4.864962 3.881502 2.585141 3.088435 4.829902 4.683312 2.220076 3.754403 1.769287 0.000000 2.827537 4.703735 2.928050 2.205784 4.275552 3.860626 1.105389 5.015372 3.746097 2.175194 3.098833 2.575486 4.895091 4.673868 3.586194 4.705545 0.000000 2.773762 5.508367 3.592507 2.180897 3.978941 4.314639 1.103826 4.149986 4.541888 3.333787 2.502473 3.106514 4.738050 4.580705 3.820973 4.857704 1.786035 0.000000 3.474592 6.307990 4.143676 2.189326 4.624116 5.288544 1.106281 5.013610 4.807451 3.631895 2.500182 2.511056 5.525638 4.823624 5.055268 5.942480 1.784678 1.797439 0.000000 2.833893 6.446164 4.274557 2.940403 2.206655 5.018859 3.969909 1.105168 4.670692 4.917095 2.158088 3.671266 3.099911 2.576147 5.084491 4.758909 4.859232 3.809782 4.476289 0.000000 2.778681 5.567802 3.961768 3.607542 2.181230 4.130904 4.429200 1.103813 4.516847 4.771904 3.293163 4.498111 2.504148 3.107015 4.075282 3.638907 5.071172 4.024380 5.238627 1.785695 0.000000 3.477726 6.367916 4.610101 4.147020 2.189130 5.049240 5.368658 1.106301 4.760076 5.527409 3.633729 4.709709 2.499499 2.511597 5.331950 4.433635 6.075679 5.248048 6.028905 1.784330 1.797140 0.000000 4.218053 1.024918 2.865973 5.345585 4.649861 2.115506 5.871947 5.964421 2.660521 3.234619 6.236764 5.374140 3.994465 5.037767 3.000664 2.449401 5.320123 6.199078 6.838512 6.738124 5.951516 6.481706 0.000000 4.248258 1.024790 2.882786 5.146242 5.153127 2.114907 5.213493 6.371864 3.177515 2.729131 6.154454 5.278375 4.763535 5.680096 2.439533 2.990919 4.440057 5.481494 6.152899 6.980362 6.220716 7.111759 1.696225 0.000000 2.2171892 1.1862200 0.8546678 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= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3164 LenP2D= 11145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.16D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -346.974547554414 -347.046685024115 -0.072137469701 -347.209289963858 -0.162604939743 -347.210289817636 -0.000999853778 -347.212447552880 -0.002157735244 -347.212457722015 -0.000010169135 -347.212462036704 -0.000004314689 -347.212511155564 -0.000049118860 -347.212511225178 -0.000000069614 -347.212511237809 -0.000000012630 -347.212511246583 -0.000000008774 -347.212511246768 -0.000000000185 -347.212511246793 -0.000000000025 -347.212511246789 0.000000000004 -347.212511247 14 3.460179175267e+02 -1.639289103718e+03 5.298331300495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21067362. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18574548e-01 4.11534729e-01 5.78260648e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001237832 0.002731354 -0.001316287 0.016496493 0.005764916 -0.000364822 -0.000132202 -0.010833689 -0.017494466 -0.006511629 0.010470003 -0.015482060 -0.009820838 -0.012041358 -0.015732812 0.008281182 -0.002041870 0.005400662 -0.003875863 0.012706860 0.003356841 -0.011032934 -0.007846932 0.004725704 0.003589642 0.000354284 0.016099710 -0.001904244 0.005721498 -0.002108058 -0.003856176 -0.007156007 -0.000946253 -0.001286019 -0.000784772 0.015649785 0.009489301 0.001147659 -0.001138426 0.001711545 -0.000738689 0.015502411 -0.003100148 -0.000226794 -0.004965465 -0.004669277 -0.006471358 0.000458189 0.005428816 0.003678056 0.001344831 0.002119338 -0.002240281 -0.005185775 -0.005481531 0.004356852 0.001139882 -0.006186876 0.002656433 0.001190341 0.001016027 0.002976314 -0.005111695 -0.000838628 -0.006860614 0.001302025 0.004629536 -0.004101240 0.011082258 0.007172314 0.008779376 -0.007406522 0.017494466 0.007251169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.226880163698 -347.226890099626 -0.000009935928 -347.226890060582 0.000000039044 -347.226890161290 -0.000000100707 -347.226890165545 -0.000000004256 -347.226890165751 -0.000000000205 -347.226890165780 -0.000000000029 -347.226890165783 -0.000000000004 -347.226890166 8 3.453540612105e+02 -1.616754645939e+03 5.190949379308e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21065023. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 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 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 -13.978377 -13.965826 -9.913371 -9.912803 -9.908535 -9.907614 -9.878011 -9.877626 -0.827695 -0.787984 -0.680526 -0.666239 -0.616431 -0.553727 -0.547241 -0.497816 -0.445901 -0.420792 -0.416916 -0.394754 -0.381657 -0.371919 -0.351684 -0.333980 -0.331769 -0.322950 -0.306745 -0.305290 -0.299522 -0.283623 -0.279246 -0.171657 -0.150681 0.062908 0.089206 0.090997 0.099934 0.114803 0.122751 0.123787 0.133232 0.140078 0.151994 0.166301 0.170630 0.174081 0.179091 0.189200 0.190774 0.193493 0.206008 0.212475 0.217688 0.218924 0.229278 0.238025 0.271168 0.280226 0.287045 0.307841 0.314914 0.325057 0.337214 0.351437 0.369210 0.391458 0.411393 0.420153 0.444394 0.453933 0.464583 0.481325 0.489653 0.502441 0.515143 0.612395 0.666670 0.689947 0.805399 0.829955 0.848645 0.900821 0.902520 0.913827 0.950989 0.966098 0.970979 0.979030 1.002032 1.053956 1.071570 1.079938 1.088932 1.094836 1.120403 1.130366 1.140313 1.194977 1.201895 1.272689 1.328904 1.371581 1.460098 1.528399 22.496619 22.550555 22.560514 22.635078 22.650019 22.655268 31.466688 31.547931 22.049788 22.050186 15.959255 15.959332 15.959659 15.958165 15.957168 15.957157 1.706408 1.799458 1.391406 1.464005 1.528517 1.384970 1.430111 1.348416 1.111917 1.080959 1.161018 1.102479 1.100433 1.088743 1.242502 1.193591 1.149836 1.177504 1.173076 1.234750 1.147423 1.196717 1.233642 1.688324 1.690115 1.175816 1.109516 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-0.02542 -0.03030 0.01262 -0.14300 -0.18636 -0.18499 -0.27216 0.07139 -0.56667 -0.71828 -1.19847 -0.61765 0.11129 -0.65230 0.84129 -0.17735 -0.24830 -0.60492 -0.84037 -0.26407 1.32838 0.53028 -0.08303 -0.07964 0.21953 0.01293 0.02870 -0.10345 -0.03765 -0.10379 0.08763 0.19835 -0.41667 -0.04254 -0.06642 -0.05455 -0.29292 -0.20322 -0.01300 -0.01150 -0.01161 -0.01893 -0.01008 0.03439 -0.06577 0.00079 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.15940 0.83092 0.82803 0.76120 0.89164 0.89303 1.22324 0.04358 0.03985 0.43258 1.15930 0.83123 0.83441 0.73877 0.99639 0.99911 1.08229 0.31399 0.22283 0.36445 1.17440 0.81417 0.73670 0.61597 0.80034 0.92284 0.89194 0.04147 0.17407 0.16333 1.17436 0.81427 0.73442 0.61292 0.87249 0.84687 0.90076 0.14455 0.05832 0.16215 1.17436 0.81425 0.73444 0.61499 0.91302 0.80853 0.89760 0.13071 0.07391 0.16263 1.17437 0.81427 0.73376 0.60353 0.77864 0.93303 0.90422 0.06779 0.23655 0.16339 1.17426 0.81434 0.72754 0.67556 0.91474 0.88397 0.90409 0.22063 0.15882 0.19790 1.17426 0.81434 0.72740 0.67509 0.89355 0.90521 0.90462 0.17701 0.20377 0.19776 0.51195 0.30930 0.51735 0.28994 0.51809 0.27936 0.51272 0.30199 0.51829 0.27614 0.51253 0.30183 0.51400 0.26074 0.51684 0.27868 0.51257 0.28140 0.50903 0.26249 0.50960 0.28578 0.51244 0.28058 0.50897 0.26247 0.50957 0.28571 0.50379 0.23615 0.50366 0.23461 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 N N C C C C C C H H H H H H H H H H H H H H H H -0.103452 -0.542757 -0.335225 -0.321102 -0.324462 -0.409556 -0.671851 -0.673011 0.178742 0.192706 0.202546 0.185294 0.205569 0.185633 0.225262 0.204486 0.206027 0.228477 0.204619 0.206984 0.228556 0.204727 0.260062 0.261727 0.00000 -2.87998674e-01 2.48866996e-01 7.16339897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7320 0.6326 1.8208 2.0618 -55.3293 -49.9925 -53.6109 2.9590 4.4162 -1.0912 -2.3517 2.9851 -0.6333 2.9590 4.4162 -1.0912 -15.9990 -5.3318 -7.5055 6.4117 13.2882 19.0763 3.1591 -1.8105 -1.4585 -3.7052 -1225.5131 -641.9583 -161.2068 38.0264 89.5087 -3.2750 6.0991 9.0830 4.4153 -279.8468 -221.3404 -139.3629 -12.8986 -0.7878 -4.0393 0 -347.2268902 5.414E-9 2.23E-5 -1.7484424,2.2193221,-0.4708797,2.1999692,3.2833385,-0.8112587 C01 [X(C6H16N2)] -0.2879987 0.248867 0.7163399 @ -0.000048508 -0.000052848 0.000010104 -0.000037698 0.000038282 0.000039511 0.000028056 0.000005401 0.000033649 0.000008635 -0.000009344 0.000043168 0.000063471 0.000061448 0.000063204 0.000025046 -0.000031333 -0.000005797 0.000000720 0.000001611 -0.000016520 -0.000016151 0.000006085 -0.000028664 0.000006283 0.000002820 -0.000021878 -0.000023845 -0.000022317 -0.000017130 0.000000298 -0.000008394 -0.000012723 -0.000001502 0.000003904 -0.000000596 -0.000003530 -0.000010422 -0.000006798 -0.000002354 0.000005509 -0.000026894 0.000024192 0.000004388 -0.000000942 0.000006125 0.000007664 -0.000005771 -0.000010015 0.000008463 -0.000001545 -0.000006359 0.000010425 -0.000000168 -0.000003566 0.000011450 -0.000003166 -0.000005796 0.000008945 0.000002533 0.000000545 0.000000689 0.000006128 -0.000012318 -0.000009931 0.000002577 -0.000000789 0.000001138 -0.000028873 0.000009057 -0.000033634 -0.000023409 100.0776 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)(3,4)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000060993 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)(3,4)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20364.inp" -scrdir="/scratch/" chk=000060993-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000060993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000132 0.000032 0.029817 0.009037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.0787588361 112 256 112 33 33 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 24 24 24 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 0 100.0776 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)(3,4)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.858371 0.000000 1.484780 2.553983 0.000000 1.487271 4.983565 2.484984 0.000000 1.488325 4.522154 2.470702 2.480382 0.000000 2.530776 1.476170 1.555296 3.796430 3.231891 0.000000 2.523210 5.299065 3.171400 1.540780 3.812632 4.218518 0.000000 2.527477 5.722780 3.801550 3.178948 1.540967 4.320606 4.305499 0.000000 2.168810 2.767659 1.121434 3.016833 2.630318 2.193169 3.966132 4.145163 0.000000 2.119216 2.810183 1.106828 2.524477 3.387104 2.168906 2.746392 4.632165 1.782553 0.000000 2.106656 5.900640 3.401444 1.105430 2.534346 4.611729 2.161514 2.731804 3.850420 3.602535 0.000000 2.164334 5.178618 2.693827 1.120494 2.938793 4.207388 2.190455 3.890108 2.850906 2.589940 1.781335 0.000000 2.107043 3.973157 2.512107 3.396920 1.105785 2.812712 4.617932 2.162284 2.519801 3.592208 3.609702 3.784154 0.000000 2.163572 5.089384 2.939086 2.677342 1.120693 3.972245 4.190241 2.190844 2.717020 3.748815 2.636006 2.727948 1.781067 0.000000 2.769579 2.112508 2.173814 3.895611 3.686167 1.104863 3.962537 4.487735 3.096282 2.480984 4.675486 4.515935 3.440652 4.577017 0.000000 2.761158 2.103160 2.193251 4.210566 2.941671 1.106509 4.864962 3.881502 2.585141 3.088435 4.829902 4.683312 2.220075 3.754403 1.769287 0.000000 2.827537 4.703735 2.928050 2.205784 4.275552 3.860626 1.105389 5.015373 3.746097 2.175193 3.098833 2.575486 4.895092 4.673868 3.586194 4.705544 0.000000 2.773762 5.508366 3.592507 2.180897 3.978941 4.314639 1.103825 4.149987 4.541888 3.333787 2.502473 3.106515 4.738051 4.580705 3.820973 4.857704 1.786035 0.000000 3.474592 6.307990 4.143677 2.189326 4.624116 5.288544 1.106282 5.013610 4.807451 3.631895 2.500182 2.511056 5.525639 4.823624 5.055268 5.942480 1.784678 1.797439 0.000000 2.833893 6.446164 4.274557 2.940403 2.206655 5.018859 3.969909 1.105168 4.670692 4.917095 2.158088 3.671267 3.099911 2.576147 5.084492 4.758908 4.859232 3.809782 4.476289 0.000000 2.778681 5.567802 3.961768 3.607542 2.181230 4.130904 4.429199 1.103814 4.516847 4.771904 3.293163 4.498111 2.504148 3.107015 4.075283 3.638907 5.071172 4.024380 5.238627 1.785695 0.000000 3.477725 6.367916 4.610101 4.147020 2.189130 5.049241 5.368658 1.106300 4.760076 5.527410 3.633729 4.709709 2.499499 2.511596 5.331951 4.433634 6.075679 5.248049 6.028905 1.784330 1.797141 0.000000 4.218053 1.024918 2.865973 5.345585 4.649861 2.115506 5.871946 5.964421 2.660521 3.234618 6.236764 5.374139 3.994464 5.037766 3.000664 2.449401 5.320122 6.199077 6.838511 6.738124 5.951516 6.481706 0.000000 4.248258 1.024790 2.882785 5.146242 5.153127 2.114907 5.213492 6.371864 3.177514 2.729131 6.154454 5.278374 4.763536 5.680096 2.439533 2.990919 4.440056 5.481494 6.152898 6.980362 6.220716 7.111759 1.696226 0.000000 C6H16N2 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 0 100.0776 AuxInfo=1/0/N:7,8,4,5,6,3,2,1/E:(1,2)(3,4)/rA:24NNCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2171895 1.1862200 0.8546678 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= 3240 NPrTT= 15792 LenC2= 3164 LenP2D= 11145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.16D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -347.001609162051 -347.068556886487 -0.066947724437 -347.224048316199 -0.155491429711 -347.224570966548 -0.000522650349 -347.226816772026 -0.002245805478 -347.226826777659 -0.000010005632 -347.226831651287 -0.000004873628 -347.226890537300 -0.000058886013 -347.226890592037 -0.000000054737 -347.226890604531 -0.000000012493 -347.226890612285 -0.000000007754 -347.226890612568 -0.000000000283 -347.226890612579 -0.000000000011 -347.226890612580 -0.000000000001 -347.226890613 14 3.453540590705e+02 -1.616754644674e+03 5.190949361550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21065215. IVT= 57766 IEndB= 57766 NGot= 939524096 MDV= 919441375 LenX= 919441375 LenY= 919428390 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21067555. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.48D-15 1.33D-09 XBig12= 7.06D+01 1.99D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.48D-15 1.33D-09 XBig12= 3.61D+00 3.22D-01. 72 vectors produced by pass 2 Test12= 3.48D-15 1.33D-09 XBig12= 8.80D-03 8.67D-03. 72 vectors produced by pass 3 Test12= 3.48D-15 1.33D-09 XBig12= 9.48D-07 1.04D-04. 23 vectors produced by pass 4 Test12= 3.48D-15 1.33D-09 XBig12= 2.36D-11 4.59D-07. 3 vectors produced by pass 5 Test12= 3.48D-15 1.33D-09 XBig12= 7.72D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 314 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.492 1.135 84.514 1.396 -0.924 69.353 127.480 1.094 124.470 1.748 -1.969 111.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT582S Sun Jun 4 09:12:57 2017 -13.97838 -13.96583 -9.91337 -9.91281 -9.90854 -9.90761 -9.87801 -9.87762 -0.82769 -0.78799 -0.68053 -0.66624 -0.61643 -0.55373 -0.54724 -0.49782 -0.44590 -0.42079 -0.41692 -0.39475 -0.38166 -0.37192 -0.35168 -0.33398 -0.33177 -0.32295 -0.30674 -0.30529 -0.29952 -0.28362 -0.27925 -0.17166 -0.15068 0.06291 0.08921 0.09100 0.09994 0.11481 0.12275 0.12379 0.13324 0.14008 0.15200 0.16630 0.17063 0.17408 0.17909 0.18920 0.19078 0.19349 0.20601 0.21247 0.21769 0.21893 0.22928 0.23802 0.27117 0.28023 0.28704 0.30784 0.31492 0.32506 0.33722 0.35144 0.36920 0.39146 0.41139 0.42015 0.44440 0.45394 0.46458 0.48133 0.48966 0.50244 0.51514 0.61239 0.66668 0.68995 0.80541 0.82995 0.84864 0.90082 0.90252 0.91382 0.95099 0.96610 0.97098 0.97903 1.00203 1.05396 1.07157 1.07994 1.08893 1.09483 1.12040 1.13036 1.14031 1.19498 1.20189 1.27269 1.32891 1.37158 1.46010 1.52839 22.49662 22.55055 22.56051 22.63508 22.65002 22.65527 31.46669 31.54793 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 N N C C C C C C H H H H H H H H H H H H H H H H -0.103478 -0.542748 -0.335078 -0.321116 -0.324502 -0.409662 -0.671833 -0.672964 0.178731 0.192672 0.202545 0.185293 0.205575 0.185634 0.225285 0.204504 0.206023 0.228470 0.204614 0.206977 0.228545 0.204719 0.260063 0.261730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.103478 -0.020955 0.036325 0.066722 0.066707 0.020127 -0.032727 -0.032722 0.00000 -2.83145097e-01 2.42036125e-01 7.20611190e-01 9.04924769e+01 1.13521585e+00 8.45139212e+01 1.39589835e+00 -9.23541562e-01 6.93533982e+01 -9.7546 -4.7654 -0.0003 0.0001 0.0002 5.5983 66.8555 72.3661 82.0632 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 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 66.8011 72.3590 82.0497 91.3908 167.9087 208.6955 243.2574 257.6615 277.5426 293.8455 357.3641 392.9228 447.6363 495.9373 586.4796 745.4399 764.7795 793.5320 797.7215 906.6279 961.8657 985.2151 1025.2888 1069.7287 1074.7005 1084.2267 1086.7483 1092.1960 1139.6239 1204.1109 1220.3424 1275.5205 1283.0130 1288.8468 1312.9425 1326.9510 1357.9650 1363.2388 1373.0587 1385.4038 1387.0927 1455.3148 1461.8473 1465.4354 1470.0791 1477.7484 1479.5371 1485.6401 1489.7508 1644.4531 2838.7968 2843.8202 2858.4276 2981.3423 2982.8076 2997.9762 3021.3887 3026.0213 3030.8256 3065.5853 3073.2379 3075.0940 3091.3427 3092.0360 3454.6013 3580.4390 2.2939 2.8265 1.9565 1.8587 1.4772 1.2305 1.7772 1.3045 1.5281 1.9064 2.4864 2.9957 2.6206 2.4478 1.5252 2.2238 1.2169 1.1343 1.2251 1.8271 1.2621 2.2871 3.6119 2.5490 1.8489 2.3439 2.2052 2.4937 1.5896 2.2955 2.0590 1.1335 1.2107 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