Gaussian 09 GINC-KIMIK2032 CBGUSER 000095901 EM64L-G09RevD.01 29-Jun-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 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,7,6,4,5,9,8,3,2,1/E:(5,6)/CRV:1.3,2.3,8.3,10.1/rA:24OO1NCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s2s7;s1;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6420.inp" -scrdir="/scratch/" chk=000095901.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 000095901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 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 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 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 R24 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 8 9 8 4 5 6 5 12 13 14 15 7 16 17 8 18 19 10 20 21 11 22 23 24 1.3663 1.4313 1.2232 1.4559 1.4559 1.4577 1.5008 1.0823 1.0819 1.0826 1.0819 1.5259 1.0989 1.0993 1.5121 1.0965 1.0963 1.4927 1.0964 1.096 1.3376 1.0868 1.0846 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 5 3 3 5 5 12 3 3 4 4 14 3 3 3 7 7 16 6 6 6 8 8 18 1 1 2 1 1 1 10 10 20 9 9 11 10 10 23 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 6 6 12 13 12 13 13 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 2 7 7 10 20 21 20 21 21 11 22 22 23 24 24 115.4982 110.6552 110.6083 118.7642 115.6618 118.4391 117.8858 115.4502 115.5043 119.9513 117.7405 118.636 114.8182 110.3417 108.8239 114.2625 108.0459 109.435 105.6629 111.8573 109.9034 109.9663 107.7901 108.214 109.0358 125.895 108.871 125.2339 108.7464 109.3491 109.319 111.3612 109.0353 109.0037 123.9553 117.3811 118.663 120.4134 121.5815 118.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 6 6 6 6 4 4 4 5 5 5 12 12 13 13 3 3 3 16 16 16 17 17 17 6 6 18 18 19 19 1 1 20 20 21 21 9 9 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 9 9 9 4 4 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 2 7 10 20 21 12 13 14 15 7 16 17 7 16 17 14 15 14 15 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 11 22 11 22 11 22 23 24 23 24 -0.0011 -179.9545 179.9988 -58.2079 61.0551 -4.634 -148.4954 148.5196 4.2635 -178.3966 63.2158 -54.5927 -111.5601 130.0523 12.2438 -147.2084 -1.3648 -0.1228 145.7208 178.8882 59.1959 -60.8437 -62.249 178.0587 58.019 52.3371 -67.3552 172.6051 178.8796 -1.0743 -60.194 119.8521 57.5933 -122.3606 120.1439 -60.1231 -0.4155 179.3174 -120.7346 58.9983 179.8714 -0.1461 0.1417 -179.8759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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= 4278 NPrTT= 21591 LenC2= 3868 LenP2D= 13187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.22D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00262 0.00374 0.00453 0.00602 0.01819 0.02360 0.02547 0.03023 0.03428 0.03713 0.03760 0.04402 0.04502 0.04615 0.04738 0.04951 0.05432 0.05777 0.06348 0.07425 0.09069 0.09338 0.11744 0.12176 0.12228 0.12677 0.13142 0.13931 0.15461 0.15908 0.16003 0.16069 0.17009 0.18402 0.20683 0.21423 0.21883 0.22924 0.24470 0.25433 0.27706 0.28931 0.30129 0.32417 0.33087 0.33709 0.33817 0.34016 0.34041 0.34057 0.34186 0.34279 0.35271 0.35360 0.35457 0.35522 0.35710 0.35736 0.35771 0.36282 0.36483 0.39762 0.51128 0.58469 0.93348 RFO step: Lambda=-1.03422895D-08. 1 2 3 0.00142030 0.00000103 0.00000000 0.00000066 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.64402 2.84659 2.36950 2.84804 2.85605 2.81281 2.87639 2.07721 2.06767 2.06781 2.07815 2.90717 2.08638 2.11128 2.86654 2.08708 2.09336 2.84714 2.08037 2.08934 2.56223 2.07493 2.07020 2.07386 2.02636 2.02002 2.01912 2.06272 2.01400 2.04329 2.09815 2.00743 2.01567 2.06009 2.09973 2.04211 2.00941 1.89565 1.88798 1.97338 1.91230 1.91942 1.87429 1.96473 1.94881 1.89536 1.90939 1.88870 1.85242 2.14920 1.92761 2.20632 1.93969 1.81129 1.87869 1.95613 1.93830 1.93455 2.15794 2.02096 2.10409 2.12174 2.12398 2.03746 0.02625 -3.10494 1.45849 -2.71903 -0.66755 -0.00564 -2.47986 2.47860 0.00206 -2.76089 1.44800 -0.62536 -1.57287 2.63602 0.56266 -2.58242 0.00430 -0.00085 2.58587 -3.02637 1.10113 -0.93543 -0.96744 -3.12312 1.12350 1.08887 -1.06681 -3.10338 -2.81611 0.33631 -0.63865 2.51376 1.37229 -1.75848 2.00701 -1.15593 -0.01091 3.10934 -2.18525 0.93500 3.11429 -0.02181 -0.00498 -3.14109 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00026 0.00000 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00009 0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00006 -0.00008 0.00006 -0.00002 0.00006 -0.00004 -0.00003 -0.00001 0.00006 -0.00002 0.00004 -0.00005 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00005 -0.00004 0.00009 -0.00004 0.00003 0.00003 0.00006 -0.00001 -0.00005 -0.00004 -0.00005 -0.00007 0.00000 0.00016 -0.00002 -0.00006 0.00006 0.00000 -0.00001 -0.00002 0.00002 0.00014 0.00007 0.00018 0.00013 0.00005 -0.00012 -0.00011 0.00005 0.00006 -0.00007 -0.00008 -0.00007 -0.00012 -0.00013 -0.00012 0.00004 -0.00001 0.00001 -0.00005 -0.00014 -0.00001 -0.00008 -0.00015 -0.00002 -0.00009 -0.00016 -0.00003 -0.00009 -0.00138 -0.00145 -0.00150 -0.00157 -0.00148 -0.00155 -0.00102 -0.00088 -0.00093 -0.00079 -0.00103 -0.00089 0.00018 0.00022 0.00003 0.00007 -0.00005 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00004 0.00000 0.00003 -0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 -0.00008 -0.00009 0.00006 0.00006 0.00009 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00015 -0.00012 -0.00044 -0.00044 -0.00042 -0.00003 -0.00004 0.00007 0.00009 0.00024 0.00022 0.00025 0.00024 0.00022 0.00024 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00000 0.00003 0.00003 -0.00025 -0.00023 -0.00025 -0.00023 -0.00032 -0.00029 -0.00043 -0.00042 -0.00034 -0.00032 -0.00054 -0.00053 -0.00003 0.00000 -0.00004 -0.00002 -0.00013 0.00030 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00008 0.00002 -0.00002 -0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00008 0.00004 0.00000 0.00009 -0.00008 -0.00003 0.00002 0.00002 -0.00004 0.00007 -0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00014 -0.00008 0.00001 -0.00001 0.00008 -0.00002 -0.00007 -0.00009 -0.00013 -0.00016 0.00006 0.00022 0.00007 -0.00005 0.00006 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00005 -0.00026 -0.00031 -0.00037 -0.00015 -0.00015 0.00011 0.00014 0.00017 0.00014 0.00018 0.00011 0.00008 0.00012 0.00005 0.00003 0.00000 -0.00003 -0.00015 0.00000 -0.00006 -0.00014 0.00001 -0.00005 -0.00015 0.00000 -0.00007 -0.00164 -0.00168 -0.00176 -0.00180 -0.00180 -0.00185 -0.00145 -0.00130 -0.00127 -0.00111 -0.00157 -0.00142 0.00015 0.00021 -0.00001 0.00005 2.64390 2.84689 2.36951 2.84804 2.85604 2.81286 2.87637 2.07720 2.06768 2.06781 2.07814 2.90716 2.08637 2.11126 2.86662 2.08710 2.09334 2.84709 2.08036 2.08932 2.56225 2.07492 2.07020 2.07386 2.02635 2.01994 2.01905 2.06276 2.01400 2.04338 2.09807 2.00739 2.01568 2.06011 2.09969 2.04218 2.00937 1.89568 1.88797 1.97337 1.91231 1.91941 1.87428 1.96471 1.94877 1.89550 1.90932 1.88871 1.85241 2.14928 1.92759 2.20626 1.93960 1.81116 1.87852 1.95620 1.93852 1.93462 2.15789 2.02102 2.10408 2.12174 2.12396 2.03748 0.02624 -3.10500 1.45822 -2.71934 -0.66792 -0.00578 -2.48002 2.47871 0.00221 -2.76072 1.44814 -0.62518 -1.57276 2.63610 0.56278 -2.58237 0.00433 -0.00085 2.58584 -3.02651 1.10113 -0.93549 -0.96758 -3.12311 1.12345 1.08872 -1.06682 -3.10344 -2.81775 0.33462 -0.64041 2.51196 1.37049 -1.76033 2.00556 -1.15722 -0.01218 3.10822 -2.18682 0.93358 3.11444 -0.02160 -0.00500 -3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.005397 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.597364e-08 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 8 9 8 4 5 6 5 12 13 14 15 7 16 17 8 18 19 10 20 21 11 22 23 24 1.3992 1.5064 1.2539 1.5071 1.5114 1.4885 1.5221 1.0992 1.0942 1.0942 1.0997 1.5384 1.1041 1.1172 1.5169 1.1044 1.1078 1.5066 1.1009 1.1056 1.3559 1.098 1.0955 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 5 3 3 5 5 12 3 3 4 4 14 3 3 3 7 7 16 6 6 6 8 8 18 1 1 2 1 1 1 10 10 20 9 9 11 10 10 23 1 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 6 6 12 13 12 13 13 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 2 7 7 10 20 21 20 21 21 11 22 22 23 24 24 116.1016 115.7384 115.6873 118.185 115.3934 117.0721 120.2152 115.017 115.4893 118.0345 120.3058 117.0043 115.1307 108.6127 108.1735 113.0662 109.5665 109.9745 107.3891 112.571 111.6583 108.596 109.4002 108.2145 106.1358 123.14 110.444 126.413 111.1363 103.7791 107.6407 112.0782 111.0564 110.8414 123.6406 115.7925 120.5555 121.5665 121.6951 116.7376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 6 6 6 6 4 4 4 5 5 5 12 12 13 13 3 3 3 16 16 16 17 17 17 6 6 18 18 19 19 1 1 20 20 21 21 9 9 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 8 8 9 9 9 4 4 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 2 7 10 20 21 12 13 14 15 7 16 17 7 16 17 14 15 14 15 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 11 22 11 22 11 22 23 24 23 1.5041 -177.9 83.5651 -155.7891 -38.2479 -0.3229 -142.0857 142.0131 0.1183 -158.1874 82.9643 -35.8304 -90.1191 151.0326 32.2379 -147.9618 0.2464 -0.0486 148.1596 -173.398 63.0903 -53.5961 -55.43 -178.9416 64.372 62.3877 -61.1239 -177.8103 -161.3511 19.2689 -36.5921 144.0279 78.6263 -100.7537 114.9934 -66.2297 -0.6249 178.152 -125.2056 53.5713 178.4355 -1.2499 -0.2856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,10,7,6,4,5,9,8,3,2,1/E:(5,6)/CRV:1.3,2.3,8.3,10.1/rA:24OO1NCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s2s7;s1;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307109 0.000000 4.792285 4.259653 0.000000 6.054366 5.093338 1.455886 0.000000 5.645122 4.992488 1.455866 1.500787 0.000000 3.701247 2.816985 1.457669 2.396161 2.395466 0.000000 2.343020 2.432437 2.449366 3.749340 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-79.6444 4.1153 -14.5621 -0.2568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,10,7,6,4,5,9,8,3,2,1/E:(5,6)/CRV:1.3,2.3,8.3,10.1/rA:24OO1NCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s2s7;s1;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334109 0.000000 4.847113 4.347036 0.000000 6.145587 5.391277 1.507120 0.000000 5.499299 5.331219 1.511358 1.522122 0.000000 3.742440 2.908976 1.488474 2.536797 2.539683 0.000000 2.396107 2.476155 2.458449 3.818593 3.306055 1.538407 0.000000 1.399157 1.253886 3.822983 5.055306 4.680997 2.541483 1.516910 0.000000 1.506350 2.764193 6.226617 7.469331 6.918525 4.988946 3.796067 2.466026 0.000000 2.485113 3.295715 6.865119 8.194126 7.775974 5.680403 4.486720 3.203290 1.506642 0.000000 3.526150 4.646232 7.998928 9.382479 8.874332 6.905652 5.610964 4.450398 2.524229 1.355874 0.000000 6.320790 5.278533 2.246022 1.099213 2.246787 2.698451 4.147681 5.149062 7.523151 8.317931 9.575098 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1.768313 0.000000 2.066637 3.762559 6.868749 8.104166 7.382871 5.717121 4.441998 3.294920 1.100883 2.174576 2.673796 8.186521 9.040049 7.902242 6.960857 6.045698 5.752207 4.366160 4.827933 0.000000 2.121544 2.440774 6.328329 7.426839 7.011507 4.957469 4.037430 2.578040 1.105633 2.165500 3.275797 7.318789 8.379845 7.737400 6.600806 5.055477 4.865756 4.311393 4.601617 1.816718 0.000000 2.867103 2.904879 6.585487 7.881098 7.659207 5.381544 4.374947 3.104003 2.217025 1.098006 2.134877 7.977611 8.621123 8.268152 7.606801 5.134526 5.772800 4.997684 4.342291 3.128168 2.550043 0.000000 4.437800 5.304183 8.621190 10.023248 9.603318 7.568287 6.323397 5.211200 3.524914 2.143282 1.095502 10.243752 10.728458 10.043317 9.549889 7.443006 8.016877 6.701638 6.102751 3.766721 4.190916 2.487587 0.000000 3.802242 5.301486 8.481762 9.865031 9.208904 7.427502 6.049793 4.952608 2.785728 2.146242 1.097442 10.075064 10.676803 9.612227 8.983270 7.559194 7.721356 6.137150 6.026776 2.474846 3.602277 3.120124 1.867163 0.000000 3.9855292 0.3512073 0.3421030 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= 133 133 133 133 133 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 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= 4278 NPrTT= 21591 LenC2= 3872 LenP2D= 13180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.15D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.853729569674 -516.844595994201 0.009133575473 -516.996638274888 -0.152042280687 -516.946120152902 0.050518121986 -517.066441325368 -0.120321172466 -517.081328695111 -0.014887369743 -517.081538822457 -0.000210127346 -517.081655604998 -0.000116782541 -517.081662707609 -0.000007102611 -517.081783602675 -0.000120895066 -517.081783369500 0.000000233175 -517.081783804256 -0.000000434756 -517.081783808284 -0.000000004028 -517.081783821902 -0.000000013618 -517.081783822973 -0.000000001071 -517.081783823104 -0.000000000131 -517.081783823102 0.000000000003 -517.081783823 17 5.154928465042e+02 -2.379323237016e+03 7.606001374362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14862105e-01 1.59072689e-01 2.47049590e-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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005144945 0.018353623 -0.008216774 0.006603952 -0.041832791 0.015625136 0.026669101 0.003706518 -0.017102526 -0.028326009 -0.006665496 -0.000416060 -0.022193010 0.021161413 0.018113877 0.023539178 -0.011115267 -0.016107794 -0.001465701 -0.003461082 0.004655588 -0.027086184 0.033627626 -0.013539370 0.028249769 -0.009884188 0.003382342 -0.006758618 0.000614339 -0.005521939 0.008665528 0.003456309 0.006300513 -0.000275040 -0.009837804 0.003190107 -0.006953790 -0.000563616 -0.005832400 -0.003033262 0.008134687 0.002669821 0.005112272 -0.003358916 0.008494930 -0.000270967 -0.003950929 -0.003940833 -0.002027828 -0.003144320 0.008840586 0.000642830 0.007988706 -0.000591031 -0.000522007 0.005798325 -0.003229429 0.001616718 -0.003849943 0.004874355 -0.002181146 -0.009104189 -0.001936254 -0.002682581 0.001442181 -0.008251405 0.006972220 0.003664468 0.000120407 0.000849520 -0.001179652 0.008418152 0.041832791 0.012185886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -517.098782194845 -517.098800778040 -0.000018583195 -517.098800551229 0.000000226811 -517.098800891451 -0.000000340222 -517.098800917383 -0.000000025932 -517.098800926326 -0.000000008944 -517.098800927387 -0.000000001061 -517.098800927402 -0.000000000015 -517.098800927408 -0.000000000005 -517.098800927 9 5.146218574498e+02 -2.366865161978e+03 7.550384985092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -18.805635 -18.761728 -14.003053 -10.029743 -9.959680 -9.927054 -9.925625 -9.925278 -9.916293 -9.912639 -9.907768 -1.005755 -0.928967 -0.880944 -0.733473 -0.715873 -0.652739 -0.613318 -0.556270 -0.540375 -0.521882 -0.490034 -0.458261 -0.444834 -0.440254 -0.427247 -0.413949 -0.403730 -0.387326 -0.368864 -0.354200 -0.345170 -0.333885 -0.329202 -0.310963 -0.308971 -0.290117 -0.277880 -0.259217 -0.242141 -0.228529 -0.188445 -0.048376 -0.043604 0.058504 0.063635 0.070589 0.087493 0.095094 0.104789 0.114503 0.119225 0.123877 0.135604 0.142156 0.148099 0.159057 0.164967 0.170508 0.186257 0.200975 0.212771 0.216214 0.221318 0.224254 0.245063 0.256848 0.260749 0.272356 0.281079 0.283524 0.298081 0.305665 0.310232 0.318932 0.327792 0.331393 0.345092 0.365277 0.375248 0.382294 0.390552 0.398307 0.424897 0.428202 0.454797 0.464958 0.484443 0.514778 0.519887 0.544394 0.550032 0.576045 0.648305 0.653884 0.693744 0.722145 0.800894 0.805263 0.811515 0.826310 0.858781 0.875615 0.887314 0.893391 0.917798 0.937943 0.956422 0.977342 1.052943 1.067825 1.073048 1.099406 1.128480 1.160387 1.165521 1.179068 1.197294 1.221538 1.251274 1.319957 1.374971 1.499003 1.676808 1.729031 22.358661 22.389077 22.466974 22.552964 22.557390 22.592720 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3.012994 2.863330 2.874295 2.927770 2.828569 2.565440 2.606037 2.707087 2.593846 2.646536 2.737346 2.700048 2.679893 2.661862 2.819883 2.832456 2.858353 3.410146 3.523031 5.078700 5.259725 57.401183 57.404462 57.407552 57.394390 57.403561 57.378525 57.382923 57.394969 80.072532 105.849133 105.841626 5.146218574498D+02 PT2434.400S 2017-06-29T18:33:12.000+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 O O N C C C C C C C C H H H H H H H H H H H H H -0.220693 -0.223439 -0.051178 -0.433614 -0.466678 -0.393467 -0.525944 0.236562 -0.342606 -0.061803 -0.561415 0.229751 0.245745 0.246420 0.227727 0.233176 0.201579 0.250102 0.262434 0.228335 0.228512 0.235930 0.226697 0.227869 0.00000 -9.92705 -9.92563 -9.92528 -9.91629 -9.91264 -9.90777 -1.00576 -0.92897 -0.88094 -0.73347 -0.71587 -0.65274 -0.61332 -0.55627 -0.54038 -0.52188 -0.49003 -0.45826 -0.44483 -0.44025 -0.42725 -0.41395 -0.40373 -0.38733 -0.36886 -0.35420 -0.34517 -0.33389 -0.32920 -0.31096 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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 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 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 1.13245 0.85921 0.95488 0.90360 0.99435 1.20617 1.20069 0.19109 0.40602 0.40780 1.13253 0.85916 0.97540 0.85778 1.28084 1.04051 1.05598 0.43712 0.26381 0.34790 1.15984 0.83030 0.87552 0.83054 0.85557 1.06397 0.97540 0.01160 0.29621 0.19217 1.17430 0.81434 0.74885 0.59573 0.83220 0.92253 0.88793 0.12031 0.17841 0.13829 1.17430 0.81434 0.74930 0.59610 0.86783 0.94043 0.83337 0.15701 0.19787 0.08761 1.17436 0.81424 0.73725 0.63214 0.80873 0.86054 0.95411 0.04498 0.12072 0.24996 1.17423 0.81415 0.72750 0.64346 0.84617 0.90397 0.94447 0.08887 0.15477 0.20874 1.17469 0.81397 0.80851 0.25326 0.85993 0.81830 0.74422 0.04849 0.08912 0.12234 1.17443 0.81414 0.75046 0.65853 0.71970 0.92899 0.94057 0.06756 0.17196 0.14739 1.17448 0.81422 0.76651 0.42567 0.87489 0.79396 0.90954 0.05934 0.15265 0.05483 1.17448 0.81429 0.75920 0.58054 0.88387 0.77876 0.93695 0.15516 0.22662 0.24076 0.51235 0.27133 0.51488 0.24373 0.51492 0.24445 0.51220 0.27345 0.51249 0.23066 0.51149 0.30708 0.50719 0.24488 0.50221 0.23407 0.51411 0.26326 0.50716 0.25447 0.51269 0.23575 0.51227 0.26502 0.51233 0.26944 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.256274 -0.251038 -0.091126 -0.412891 -0.418154 -0.397048 -0.506319 0.267167 -0.373716 -0.026100 -0.550619 0.216320 0.241392 0.240627 0.214351 0.256845 0.181437 0.247922 0.263716 0.222634 0.238371 0.251567 0.222706 0.218228 0.00000 3.46817531e-02 3.77961293e-02 6.79375994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0882 0.0961 1.7268 1.7317 -53.5404 -70.9447 -65.1146 4.2238 -1.1259 -1.4264 9.6595 -7.7448 -1.9147 4.2238 -1.1259 -1.4264 14.7746 -4.1294 -2.4424 -5.9375 3.1652 5.3970 9.1550 -1.6990 4.7715 -8.9517 -3577.2011 -257.4520 -220.4802 108.1064 5.0412 15.0412 -22.6858 -31.4419 -18.7948 -680.6012 -636.6613 -81.4063 4.9282 -12.9705 12.9073 0 -517.0988009 4.702E-9 1.303E-5 7.1815884,-5.7580429,-1.4235455,3.1402724,-0.8370867,-1.0604591 C01 [X(C8H13N1O2)] 0.0346818 0.0377961 0.679376 @ -0.000053241 0.000007572 -0.000019448 -0.000012929 -0.000007872 -0.000000237 -0.000010419 0.000003452 -0.000007086 0.000013679 -0.000009487 0.000008656 0.000000843 -0.000004375 -0.000006896 0.000000440 -0.000007975 0.000004102 -0.000011157 0.000003113 -0.000003702 0.000038118 0.000015942 0.000023782 0.000063049 -0.000022191 -0.000001185 -0.000007804 0.000003032 0.000007569 -0.000001910 0.000009000 -0.000005036 -0.000004513 -0.000000900 0.000000512 -0.000002002 -0.000003203 0.000001189 -0.000001319 0.000002159 -0.000006193 0.000000316 0.000009252 0.000001225 0.000000310 -0.000005894 0.000004202 -0.000000483 0.000001065 0.000003710 0.000002782 0.000001224 -0.000002679 0.000003066 -0.000002549 -0.000003528 -0.000002630 0.000009117 0.000002061 -0.000016486 0.000007826 0.000008504 0.000004355 -0.000009189 -0.000000949 -0.000001576 -0.000001289 -0.000004384 -0.000000488 0.000002168 -0.000004188 142.09109999999998 AuxInfo=1/0/N:11,10,7,6,4,5,9,8,3,2,1/E:(5,6)/CRV:1.3,2.3,8.3,10.1/rA:24OO1NCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s2s7;s1;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000095901 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,10,7,6,4,5,9,8,3,2,1/E:(5,6)/CRV:1.3,2.3,8.3,10.1/rA:24OO1NCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s2s7;s1;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20328.inp" -scrdir="/scratch/" chk=000095901-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 000095901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 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 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 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| 0.000135 0.000036 0.105723 0.035017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.145670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.1059783052 136 316 136 42 42 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 0 142.09109999999998 AuxInfo=1/0/N:11,10,7,6,4,5,9,8,3,2,1/E:(5,6)/CRV:1.3,2.3,8.3,10.1/rA:24OO1NCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s2s7;s1;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334109 0.000000 4.847114 4.347037 0.000000 6.145588 5.391277 1.507120 0.000000 5.499299 5.331218 1.511357 1.522122 0.000000 3.742440 2.908976 1.488475 2.536797 2.539684 0.000000 2.396107 2.476155 2.458450 3.818593 3.306055 1.538407 0.000000 1.399158 1.253886 3.822983 5.055306 4.680996 2.541482 1.516910 0.000000 1.506349 2.764193 6.226617 7.469331 6.918525 4.988946 3.796067 2.466026 0.000000 2.485114 3.295716 6.865120 8.194127 7.775974 5.680403 4.486720 3.203290 1.506643 0.000000 3.526150 4.646232 7.998929 9.382480 8.874332 6.905652 5.610965 4.450398 2.524229 1.355873 0.000000 6.320790 5.278533 2.246023 1.099213 2.246788 2.698451 4.147682 5.149062 7.523151 8.317932 9.575098 0.000000 7.035300 6.256183 2.209735 1.094166 2.278230 3.427041 4.654714 5.938134 8.377977 8.996116 10.155108 1.850054 0.000000 6.042132 6.166013 2.214710 2.279286 1.094236 3.430282 3.919707 5.382236 7.517388 8.330605 9.333312 3.169613 2.624929 0.000000 5.238168 5.172032 2.248533 2.246397 1.099709 2.698997 3.335433 4.520442 6.588659 7.619598 8.731504 2.521721 3.169181 1.851700 0.000000 4.107882 2.709785 2.111783 2.963324 3.412505 1.104062 2.173316 2.755477 5.170077 5.636947 6.897483 2.990341 3.664478 4.285208 3.696068 0.000000 3.971501 3.017806 2.183318 2.701264 2.684482 1.117240 2.188422 2.821818 5.090867 5.994587 7.266409 2.470273 3.740372 3.719099 2.435563 1.790102 0.000000 2.497910 3.272866 2.755823 4.018746 3.095789 2.200143 1.104435 2.152619 3.977459 4.879994 5.889182 4.411624 4.896193 3.555981 2.925675 3.103865 2.556025 0.000000 2.795222 3.052972 2.633577 4.128657 3.674324 2.163499 1.107758 2.139772 4.165996 4.532311 5.526512 4.660229 4.763241 4.070597 3.976892 2.520659 3.094537 1.768314 0.000000 2.066637 3.762559 6.868750 8.104166 7.382871 5.717121 4.441998 3.294921 1.100883 2.174577 2.673796 8.186521 9.040050 7.902243 6.960857 6.045698 5.752208 4.366160 4.827933 0.000000 2.121543 2.440774 6.328329 7.426839 7.011506 4.957469 4.037430 2.578040 1.105633 2.165501 3.275797 7.318789 8.379844 7.737400 6.600806 5.055476 4.865756 4.311393 4.601616 1.816718 0.000000 2.867103 2.904879 6.585488 7.881098 7.659207 5.381543 4.374948 3.104003 2.217026 1.098006 2.134877 7.977611 8.621123 8.268152 7.606801 5.134526 5.772800 4.997685 4.342291 3.128169 2.550043 0.000000 4.437800 5.304184 8.621190 10.023249 9.603318 7.568287 6.323397 5.211201 3.524914 2.143282 1.095501 10.243752 10.728458 10.043317 9.549889 7.443005 8.016877 6.701639 6.102751 3.766721 4.190916 2.487588 0.000000 3.802242 5.301487 8.481762 9.865032 9.208904 7.427502 6.049793 4.952609 2.785728 2.146241 1.097442 10.075064 10.676803 9.612227 8.983270 7.559194 7.721356 6.137150 6.026776 2.474845 3.602278 3.120125 1.867163 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,10,7,6,4,5,9,8,3,2,1/E:(5,6)/CRV:1.3,2.3,8.3,10.1/rA:24OO1NCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s1s2s7;s1;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.9855288 0.3512072 0.3421030 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 3872 LenP2D= 13180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.15D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.882214246609 -516.835764190730 0.046450055879 -516.996622887265 -0.160858696536 -516.967471295255 0.029151592010 -517.072901025336 -0.105429730080 -517.098492234226 -0.025591208890 -517.098684925494 -0.000192691269 -517.098826189604 -0.000141264110 -517.098833902314 -0.000007712709 -517.098771545669 0.000062356645 -517.098771198321 0.000000347348 -517.098771747783 -0.000000549462 -517.098771739957 0.000000007826 -517.098771766408 -0.000000026451 -517.098771767452 -0.000000001043 -517.098771767532 -0.000000000080 -517.098771767544 -0.000000000011 -517.098771768 17 5.146220092830e+02 -2.366865356678e+03 7.550385973226e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691326. 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= 9316 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= 5.26D-15 1.33D-09 XBig12= 1.46D+02 5.45D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 8.12D+01 2.67D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 2.14D-01 6.10D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 8.95D-05 9.19D-04. 37 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 4.84D-09 5.40D-06. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 1.13D-13 3.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 328 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.717 9.460 87.100 4.869 -1.831 73.879 188.733 23.571 171.011 10.928 -1.598 121.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT658.700S 2017-06-29T18:36:33.000+02:00 -18.80563 -18.76172 -14.00304 -10.02973 -9.95968 -9.92705 -9.92562 -9.92527 -9.91630 -9.91264 -9.90778 -1.00575 -0.92896 -0.88094 -0.73347 -0.71587 -0.65274 -0.61332 -0.55627 -0.54037 -0.52188 -0.49003 -0.45826 -0.44483 -0.44025 -0.42725 -0.41395 -0.40373 -0.38733 -0.36886 -0.35420 -0.34517 -0.33388 -0.32920 -0.31096 -0.30897 -0.29011 -0.27788 -0.25921 -0.24215 -0.22852 -0.18844 -0.04837 -0.04360 0.05851 0.06365 0.07059 0.08750 0.09510 0.10480 0.11450 0.11923 0.12388 0.13561 0.14215 0.14810 0.15907 0.16497 0.17051 0.18627 0.20098 0.21279 0.21622 0.22132 0.22426 0.24505 0.25684 0.26075 0.27236 0.28110 0.28354 0.29808 0.30568 0.31024 0.31894 0.32780 0.33140 0.34508 0.36528 0.37526 0.38230 0.39058 0.39831 0.42491 0.42821 0.45482 0.46497 0.48444 0.51479 0.51990 0.54441 0.55004 0.57605 0.64832 0.65389 0.69376 0.72216 0.80090 0.80528 0.81153 0.82631 0.85878 0.87562 0.88731 0.89340 0.91782 0.93795 0.95643 0.97734 1.05294 1.06783 1.07304 1.09941 1.12848 1.16038 1.16553 1.17907 1.19729 1.22154 1.25129 1.31995 1.37498 1.49901 1.67683 1.72905 22.35866 22.38908 22.46698 22.55297 22.55739 22.59273 22.65405 22.67700 31.50463 41.51073 41.54144 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.256328 -0.251114 -0.091171 -0.412915 -0.418079 -0.396909 -0.506436 0.267334 -0.373581 -0.026224 -0.550580 0.216291 0.241415 0.240585 0.214355 0.256833 0.181406 0.247932 0.263730 0.222599 0.238331 0.251590 0.222695 0.218241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.256328 -0.251114 -0.091171 0.044791 0.036861 0.041330 0.005226 0.267334 0.087349 0.225366 -0.109645 0.00000 -4.61643298e-02 -4.54076211e-01 5.05864146e-01 1.39716802e+02 9.46012957e+00 8.71001224e+01 4.86863077e+00 -1.83063622e+00 7.38785085e+01 -16.6263 -8.8505 -0.0004 -0.0002 0.0002 5.5680 18.9677 37.6249 47.5048 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 13.8938 37.1859 47.2937 63.4970 101.0511 124.3575 135.7866 231.7870 273.0879 296.6610 342.4823 373.5232 425.7738 482.6092 567.5787 630.3072 678.9413 718.2819 786.2227 805.0919 812.8441 843.7903 915.9482 929.4001 961.8480 969.7297 975.3840 990.4272 1016.4314 1053.3642 1061.2897 1078.1068 1082.9072 1121.2491 1128.5915 1144.6927 1159.8755 1189.9707 1250.3795 1258.3703 1272.9384 1281.5741 1305.1241 1344.9693 1376.9193 1427.5711 1440.9675 1450.4578 1452.6145 1467.0596 1478.9022 1636.5221 1660.5607 2892.5081 3002.6499 3019.1918 3050.8046 3051.3432 3062.3547 3072.8416 3091.1196 3108.5871 3128.9245 3164.5028 3181.7031 3201.2809 2.9415 4.1258 5.2016 3.0925 2.7392 3.1673 2.4691 3.2831 4.7908 4.1272 2.4222 2.3163 2.5281 2.5448 2.9686 2.5658 2.8236 3.0807 1.6029 1.7581 1.8816 3.7798 3.2177 1.6520 1.3418 1.3256 1.8751 1.9964 1.2109 1.7622 1.3397 1.6149 2.1246 1.7108 2.2074 1.6855 2.0815 1.3537 1.1474 2.2965 1.4428 1.2407 1.4306 1.2498 1.5370 1.1578 1.0809 1.1373 1.0876 1.1242 1.1305 9.3093 4.6115 1.0707 1.0622 1.0608 1.0569 1.0854 1.0616 1.0965 1.0608 1.1014 1.0973 1.1140 1.1151 1.1144 0.0003 0.0034 0.0069 0.0073 0.0165 0.0289 0.0268 0.1039 0.2105 0.2140 0.1674 0.1904 0.2700 0.3492 0.5634 0.6006 0.7669 0.9365 0.5838 0.6714 0.7325 1.5856 1.5905 0.8408 0.7314 0.7345 1.0510 1.1539 0.7371 1.1520 0.8891 1.1059 1.4679 1.2672 1.6565 1.3013 1.6499 1.1294 1.0570 2.1426 1.3774 1.2006 1.4357 1.3320 1.7169 1.3902 1.3224 1.4097 1.3521 1.4256 1.4568 14.6897 7.4921 5.2778 5.6422 5.6972 5.7960 5.9540 5.8658 6.0999 5.9719 6.2708 6.3294 6.5729 6.6507 6.7287 1.6124 0.5912 0.9234 0.4385 0.5324 3.4591 4.0829 3.9646 5.4306 10.8899 1.8643 10.2562 8.7774 0.2334 2.6695 14.1825 1.2808 12.6555 8.1853 1.3927 4.0253 11.0907 59.1736 53.6681 71.9811 1.5461 51.1372 42.3889 20.4197 28.1855 7.1235 35.2892 4.8961 14.1327 213.7513 49.5295 0.0998 5.6839 8.2203 5.0163 44.4964 2.3582 49.7965 4.0214 67.3818 11.6303 19.5855 21.6749 9.3279 0.2903 10.0942 161.6189 3.5410 68.9834 10.1662 27.8847 19.9646 11.6000 33.8763 23.0382 8.0991 6.3019 7.5721 1.8687 42.7111 22.2722 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.05 -0.01 0.03 -0.07 0.13 -0.02 -0.07 -0.03 -0.02 0.07 -0.15 0.04 0.13 0.12 -0.02 0.00 -0.11 0.01 -0.08 0.10 0.00 -0.07 0.08 -0.03 -0.04 -0.02 0.02 0.06 -0.02 0.01 0.12 -0.09 -0.03 0.21 -0.30 -0.04 -0.04 -0.18 0.06 0.06 0.28 0.07 0.31 0.14 -0.07 -0.11 -0.28 0.00 0.20 -0.17 0.08 0.01 0.25 -0.05 -0.27 0.15 -0.07 -0.06 -0.09 -0.02 -0.08 0.04 0.07 0.08 0.04 0.05 0.20 -0.09 -0.03 0.11 -0.15 0.03 -0.07 -0.13 -0.01 -0.06 -0.10 0.06 -0.01 0.04 0.00 0.03 0.14 -0.03 0.06 0.18 -0.01 0.01 -0.12 0.01 -0.01 -0.18 0.01 -0.05 -0.14 0.06 -0.10 0.02 -0.03 0.05 0.13 -0.10 0.14 0.18 -0.09 0.09 0.09 0.08 -0.01 0.22 0.03 0.03 0.28 -0.14 0.13 0.15 0.04 -0.02 -0.19 -0.12 0.08 -0.12 0.04 -0.02 -0.21 0.03 0.03 -0.19 0.09 -0.16 -0.04 0.12 -0.18 0.11 -0.05 0.10 0.18 -0.17 0.26 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