Gaussian 09 GINC-KIMIK2031 CBGUSER 000186742 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 301.9397999999999 0 1 AuxInfo=1/0/N:17,15,13,16,11,14,7,10,9,12,6,8,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s1s6;s2s7;s7;s3s8;s9;s4s11;s10;s12s13;s14s15;s11;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4222.inp" -scrdir="/scratch/" chk=000186742.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000186742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 15 15 16 17 9 10 12 14 8 23 7 8 9 10 11 12 13 15 14 18 16 16 19 17 17 20 21 22 1.7195 1.7201 1.7138 1.724 1.3593 0.9982 1.474 1.415 1.4005 1.4054 1.4027 1.4094 1.3989 1.3979 1.3963 1.0912 1.3957 1.3961 1.0904 1.3981 1.397 1.0912 1.0927 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 6 6 10 5 5 6 1 1 6 2 2 7 7 7 14 3 3 8 9 9 16 4 4 11 10 10 17 12 12 13 14 14 15 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 8 9 9 10 11 11 6 12 12 6 13 13 7 15 15 14 18 18 8 16 16 16 19 19 11 17 17 17 20 20 13 21 21 15 22 22 113.3162 121.042 121.5452 117.4124 120.7858 120.3427 118.8714 116.1512 123.5676 120.2787 118.7467 118.629 122.6242 119.3953 118.8365 121.7681 118.8797 120.2885 120.8318 119.231 120.0061 120.7629 119.2696 120.3011 120.4291 118.8097 118.8585 122.3318 119.3165 120.2977 120.3858 119.6508 119.954 120.3952 118.8324 120.62 120.5476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 5 5 6 6 1 1 6 6 2 2 7 7 7 7 18 18 3 3 8 8 9 9 19 19 4 4 11 11 10 10 20 20 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 12 10 11 10 11 5 12 5 12 1 13 1 13 2 15 2 15 14 18 14 18 3 16 3 16 16 19 16 19 17 20 17 20 4 17 4 17 13 21 13 21 12 21 12 21 15 22 15 22 14 22 14 22 177.5952 -2.9917 -84.9514 94.9597 94.813 -85.2759 -1.1104 179.4558 179.1157 -0.318 0.6598 -179.4357 -179.5676 0.3369 -0.1104 -179.9756 179.9772 0.1119 179.9764 -0.0342 -0.1108 179.8786 0.6641 -179.3626 -179.9459 0.0274 179.8477 -0.3221 -0.057 179.7733 -179.9155 0.1066 -0.0496 179.9726 -179.9632 0.0521 0.0475 -179.9372 -179.7651 0.1659 0.2618 -179.8072 -0.2474 179.822 179.9226 -0.008 -179.9742 0.0064 0.0105 179.9911 -0.0123 -179.9929 179.9656 -0.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 8515 NPrTT= 41412 LenC2= 7278 LenP2D= 22970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.01D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.01723 0.01753 0.01930 0.01990 0.02056 0.02060 0.02067 0.02084 0.02100 0.02104 0.02117 0.02122 0.02123 0.02124 0.02126 0.02131 0.02138 0.02148 0.02969 0.14544 0.15508 0.15999 0.16000 0.16012 0.16037 0.16412 0.22067 0.22415 0.22853 0.23708 0.24609 0.24870 0.24996 0.24999 0.25009 0.25056 0.25527 0.26891 0.27725 0.31518 0.33270 0.33579 0.34519 0.34672 0.34699 0.34767 0.34818 0.34975 0.40736 0.41560 0.41827 0.42629 0.43863 0.45010 0.45425 0.45570 0.45762 0.46041 0.46366 0.47350 0.48437 0.50209 RFO step: Lambda=-1.13666103D-08. 1 2 3 0.00206861 0.00000150 0.00000000 0.00000088 0.00000000 0.00000000 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.43914 3.43813 3.46172 3.44282 2.62357 1.87980 2.82430 2.69358 2.67147 2.67476 2.68108 2.67585 2.66408 2.66117 2.65560 2.06603 2.64986 2.66765 2.06404 2.66042 2.66835 2.06602 2.06592 2.06609 1.92587 2.08254 2.15440 2.04608 2.14034 2.08646 2.05629 2.04848 2.14751 2.08713 2.08192 2.05128 2.14987 2.09293 2.05871 2.13145 2.09312 2.08637 2.10369 2.05229 2.09867 2.13222 2.07570 2.10230 2.10517 2.07590 2.07836 2.12893 2.08778 2.09671 2.09870 2.07534 2.10303 2.10481 2.06880 2.11040 2.10399 3.11212 -0.04194 -1.29422 1.83245 1.86745 -1.28906 -0.00006 -3.12964 3.12269 -0.00689 -0.03087 3.12745 3.13041 0.00554 -0.03161 3.12506 3.12466 -0.00186 -3.12583 0.01301 0.00155 3.14039 0.01411 -3.12513 -3.14021 0.00373 -3.12586 0.00921 -0.00072 3.13435 -3.12686 0.01121 -0.00006 3.13802 3.14010 0.00066 0.00128 -3.13816 -3.13794 0.00387 0.00123 -3.14013 -0.00274 3.13863 -3.13780 0.00356 3.14116 0.00175 -0.00258 3.14119 0.00225 -3.14151 -3.13582 0.00361 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00000 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 0.00009 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00005 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00016 -0.00030 0.00272 0.00269 0.00285 0.00282 -0.00004 0.00009 -0.00017 -0.00004 -0.00021 -0.00010 -0.00008 0.00003 -0.00026 -0.00012 -0.00022 -0.00009 0.00012 0.00007 0.00009 0.00004 0.00015 0.00015 0.00001 0.00002 0.00011 0.00008 0.00000 -0.00003 0.00016 0.00013 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00004 0.00001 0.00006 0.00004 -0.00001 -0.00002 -0.00009 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00013 -0.00018 0.00008 0.00007 0.00007 0.00007 -0.00006 -0.00002 -0.00006 -0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00006 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 0.00000 -0.00008 0.00000 0.00002 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00004 -0.00007 0.00006 -0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00005 -0.00008 0.00004 0.00003 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00030 -0.00048 0.00280 0.00276 0.00293 0.00289 -0.00011 0.00007 -0.00022 -0.00005 -0.00020 -0.00007 -0.00008 0.00005 -0.00026 -0.00014 -0.00022 -0.00010 0.00014 0.00008 0.00010 0.00004 0.00021 0.00020 0.00002 0.00001 0.00010 0.00008 -0.00003 -0.00004 0.00015 0.00014 0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00005 -0.00002 0.00005 0.00002 0.00006 0.00003 3.43921 3.43812 3.46164 3.44282 2.62359 1.87981 2.82424 2.69361 2.67149 2.67476 2.68112 2.67583 2.66407 2.66116 2.65559 2.06602 2.64987 2.66765 2.06404 2.66042 2.66836 2.06602 2.06592 2.06609 1.92586 2.08257 2.15444 2.04601 2.14040 2.08643 2.05626 2.04844 2.14749 2.08718 2.08196 2.05120 2.14991 2.09295 2.05866 2.13147 2.09313 2.08637 2.10369 2.05232 2.09865 2.13221 2.07570 2.10229 2.10517 2.07588 2.07835 2.12895 2.08778 2.09670 2.09870 2.07533 2.10304 2.10481 2.06878 2.11041 2.10400 3.11183 -0.04242 -1.29141 1.83521 1.87038 -1.28618 -0.00017 -3.12957 3.12246 -0.00694 -0.03107 3.12738 3.13033 0.00560 -0.03187 3.12492 3.12444 -0.00196 -3.12570 0.01309 0.00165 3.14044 0.01432 -3.12493 -3.14019 0.00375 -3.12576 0.00930 -0.00075 3.13431 -3.12671 0.01135 -0.00003 3.13803 3.14007 0.00063 0.00131 -3.13813 -3.13794 0.00388 0.00125 -3.14012 -0.00275 3.13862 -3.13780 0.00357 3.14112 0.00173 -0.00263 3.14117 0.00230 -3.14149 -3.13576 0.00364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.008147 0.002069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.412700e-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 2 3 4 5 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 15 15 16 17 9 10 12 14 8 23 7 8 9 10 11 12 13 15 14 18 16 16 19 17 17 20 21 22 1.8199 1.8194 1.8319 1.8219 1.3883 0.9947 1.4946 1.4254 1.4137 1.4154 1.4188 1.416 1.4098 1.4082 1.4053 1.0933 1.4022 1.4117 1.0922 1.4078 1.412 1.0933 1.0932 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 8 6 6 10 5 5 6 1 1 6 2 2 7 7 7 14 3 3 8 9 9 16 4 4 11 10 10 17 12 12 13 14 14 15 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 8 9 9 10 11 11 6 12 12 6 13 13 7 15 15 14 18 18 8 16 16 16 19 19 11 17 17 17 20 20 13 21 21 15 22 22 110.344 119.3208 123.438 117.2318 122.6326 119.5451 117.8169 117.369 123.0435 119.5837 119.2852 117.5297 123.1786 119.916 117.9555 122.123 119.927 119.5401 120.5327 117.5874 120.245 122.1674 118.9289 120.4526 120.6174 118.9401 119.0813 121.9786 119.6208 120.1324 120.2465 118.9084 120.4948 120.5967 118.5334 120.9168 120.5497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 5 5 6 6 1 1 6 6 2 2 7 7 7 7 18 18 3 3 8 8 9 9 19 19 4 4 11 11 10 10 20 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 6 12 10 11 10 11 5 12 5 12 1 13 1 13 2 15 2 15 14 18 14 18 3 16 3 16 16 19 16 19 17 20 17 20 4 17 4 17 13 21 13 21 12 21 12 21 15 22 15 22 14 22 14 178.3115 -2.4028 -74.1531 104.9918 106.9972 -73.8579 -0.0037 -179.3153 178.9167 -0.3948 -1.7687 179.1897 179.3592 0.3176 -1.811 179.0525 179.0301 -0.1064 -179.097 0.7454 0.0888 179.9312 0.8083 -179.0568 -179.921 0.2139 -179.0987 0.528 -0.0413 179.5853 -179.1559 0.6425 -0.0033 179.7951 179.9144 0.0376 0.0736 -179.8033 -179.7909 0.222 0.0707 -179.9164 -0.157 179.8302 -179.7829 0.2042 179.9754 0.1002 -0.1479 179.9769 0.1292 -179.9952 -179.669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.9397999999999 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22404 0.97451 1.00953 1.08906 0.92740 1.79634 1.79098 1.80162 0.22722 0.22772 0.22733 0.84871 0.78009 0.90984 0.78514 0.67933 0.93389 0.74381 1.22405 0.97447 1.00956 1.08795 0.92707 1.79693 1.80129 1.79076 0.22724 0.22740 0.22776 0.85546 0.90521 0.77692 0.80280 0.92988 0.67766 0.74381 1.22405 0.97443 1.00970 1.08609 0.93223 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0.90500 0.83954 0.85825 -0.00209 0.23745 -0.03798 1.17435 0.81404 0.75347 0.50525 0.90329 0.78072 0.94522 -0.03890 0.21424 0.14094 1.17436 0.81404 0.75332 0.52435 0.95182 0.89230 0.78227 0.13906 -0.02091 0.20093 1.17436 0.81407 0.75318 0.52254 0.94943 0.78219 0.89753 0.16103 0.21413 -0.05369 0.51161 0.21441 0.51223 0.22736 0.51259 0.22868 0.51182 0.23180 0.51280 0.22746 0.47015 0.16403 1.6303 0.7476 0.3470 1.8268 -113.7294 -122.2094 -125.4474 0.0339 -7.3973 2.4367 6.7326 -1.7473 -4.9853 0.0339 -7.3973 2.4367 10.6916 27.7640 8.6632 25.2818 -11.7565 25.0877 -3.0470 4.8070 4.7541 6.2539 -4681.4136 -1389.5288 -1334.7702 -155.5903 -318.9238 -44.8546 8.3153 -179.8644 -28.8292 -1039.8722 -1043.3391 -473.4032 25.5478 -50.4104 -25.3895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.9397999999999 AuxInfo=1/0/N:17,15,13,16,11,14,7,10,9,12,6,8,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s1s6;s2s7;s7;s3s8;s9;s4s11;s10;s12s13;s14s15;s11;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650025 0.000000 6.422614 5.587513 0.000000 5.600962 6.421342 8.691742 0.000000 5.200274 3.469334 3.056211 6.058975 0.000000 2.797775 3.145207 4.123944 5.298217 2.403886 0.000000 3.146195 2.807524 5.298389 4.116172 2.796391 1.494558 0.000000 4.109495 3.481474 2.786264 6.174241 1.388333 1.425383 2.520287 0.000000 1.819913 3.990700 4.602972 5.934332 3.680493 1.413679 2.561380 2.423702 0.000000 3.992210 1.819378 5.917989 4.602418 3.231440 2.553156 1.415420 3.300493 3.585643 0.000000 3.481835 4.114342 6.174184 2.787789 3.656238 2.517501 1.418768 3.496602 3.308339 2.427039 0.000000 4.590905 4.495505 1.831863 7.396371 2.465039 2.455536 3.818652 1.415999 2.771472 4.616755 4.733574 0.000000 2.769705 4.917060 4.121513 7.204603 4.226635 2.483392 3.865622 2.838774 1.409769 4.839911 4.611361 2.423408 0.000000 4.497146 4.599511 7.382116 1.821861 4.612367 3.808160 2.444811 4.723564 4.619071 2.780571 1.405285 6.039120 5.967928 0.000000 4.917621 2.774059 7.180893 4.102715 4.300882 3.851008 2.471090 4.596938 4.837157 1.408230 2.826980 5.961510 6.159132 2.423832 0.000000 4.089690 5.131996 2.812427 7.862444 3.748290 2.866737 4.360967 2.466896 2.430139 5.264271 5.205110 1.402246 1.411662 6.580875 6.640123 0.000000 5.141771 4.097596 7.844747 2.791862 4.904331 4.353199 2.858915 5.196021 5.271051 2.437738 2.460155 6.581823 6.649953 1.407834 1.412031 7.218637 0.000000 3.434123 4.983278 6.106649 2.916271 3.963566 2.717326 2.176628 3.622292 3.236182 3.421821 1.093294 4.657020 4.379785 2.175128 3.920247 4.989242 3.447619 0.000000 2.883999 5.745465 4.993008 7.831174 5.318584 3.464921 4.738055 3.930903 2.177449 5.693831 5.378188 3.420276 1.092245 6.698822 6.966338 2.180907 7.413568 5.071254 0.000000 5.748958 2.886813 7.805385 4.969829 4.970906 4.725477 3.455488 5.364779 5.692614 2.173515 3.920203 6.692537 6.967096 3.420883 1.093293 7.403598 2.178158 5.013488 7.762267 0.000000 4.951147 6.074703 2.950101 8.890919 4.634192 3.959925 5.454051 3.454176 3.428248 6.333023 6.273043 2.171940 2.181512 7.657332 7.717585 1.093237 8.311423 5.993708 2.524397 8.455751 0.000000 6.088817 4.955371 8.869515 2.929085 5.881256 5.446449 3.952230 6.262523 6.341632 3.433111 3.449894 7.657334 7.728793 2.181526 2.181422 8.311619 1.093330 4.348752 8.467951 2.518473 9.404307 0.000000 6.029250 4.143996 2.452292 6.931050 0.994750 3.246835 3.787383 1.969074 4.391143 4.157118 4.614544 2.519526 4.682910 5.552538 5.193482 3.915644 5.823218 4.840604 5.761934 5.778077 4.627330 6.761962 0.000000 0.4303098 0.1938842 0.1818482 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= 200 200 200 200 200 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 8515 NPrTT= 41412 LenC2= 7243 LenP2D= 22743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.64D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2374.98968492287 -2375.04245037718 -0.052765454304 -2375.25086377858 -0.208413401404 -2375.25269585198 -0.001832073393 -2375.27294583205 -0.020249980078 -2375.27350413145 -0.000558299399 -2375.27363092623 -0.000126794781 -2375.27364387820 -0.000012951961 -2375.27385636721 -0.000212489016 -2375.27385612349 0.000000243719 -2375.27385640630 -0.000000282811 -2375.27385678332 -0.000000377014 -2375.27385680472 -0.000000021406 -2375.27385680601 -0.000000001287 -2375.27385680615 -0.000000000140 -2375.27385680621 -0.000000000059 -2375.27385680615 0.000000000063 -2375.27385681 17 2.368622836082e+03 -8.885610371337e+03 2.508643324047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 939524096 MDV= 674739030 LenX= 674739030 LenY= 674692793 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.41415607e-01 2.94125605e-01 1.36528226e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.027122371 -0.038241332 -0.007840306 0.026221680 -0.010306651 0.037905258 0.031742116 0.042781493 0.009088098 -0.027592697 0.010193650 -0.036364126 -0.007829192 0.027271388 0.008950909 0.009162827 0.001024262 -0.002054852 -0.000283316 0.003802302 -0.000228461 0.001718570 -0.012976443 -0.004300632 0.018059801 0.021666167 0.003460149 -0.017033981 0.006965742 -0.022229569 0.002239531 0.000247491 -0.000660371 -0.023577482 -0.031122552 -0.006471235 0.005604054 -0.007425213 -0.002498873 0.013898351 -0.005164065 0.017567538 -0.004266129 -0.000523137 0.005758479 0.007371431 -0.001878428 -0.001042085 -0.005898828 0.000321323 0.002805263 0.000530741 0.000184298 -0.001137239 0.000340735 -0.001619241 -0.000525985 -0.000396061 -0.000295845 0.001647763 0.000946155 -0.000004057 -0.000117807 -0.002217305 0.000301226 -0.000118526 -0.001618633 -0.005202378 -0.001593388 0.042781493 0.014650292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2375.29473866049 -2375.29478486929 -0.000046208808 -2375.29478471988 0.000000149410 -2375.29478503482 -0.000000314933 -2375.29478508411 -0.000000049291 -2375.29478508647 -0.000000002363 -2375.29478508660 -0.000000000131 -2375.29478508668 -0.000000000076 -2375.29478508665 0.000000000030 -2375.29478509 9 2.367496469687e+03 -8.811830662855e+03 2.472344537978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 939524096 MDV= 674739030 LenX= 674739030 LenY= 674692793 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736481 -100.716919 -100.711421 -100.710761 -18.818240 -10.007877 -9.989398 -9.989327 -9.981389 -9.979503 -9.955768 -9.953873 -9.947371 -9.938141 -9.937247 -9.936697 -9.936595 -9.215261 -9.195877 -9.190400 -9.189763 -7.040818 -7.027657 -7.026824 -7.021792 -7.016255 -7.015616 -7.007974 -7.007328 -7.002424 -7.001987 -7.001743 -7.001402 -1.003498 -0.843929 -0.831324 -0.812890 -0.799622 -0.769124 -0.757170 -0.735612 -0.697403 -0.676646 -0.664549 -0.604760 -0.589054 -0.570677 -0.546025 -0.509775 -0.485181 -0.472292 -0.456918 -0.452280 -0.432170 -0.416251 -0.408872 -0.399436 -0.397660 -0.384554 -0.373968 -0.361148 -0.352745 -0.345974 -0.341584 -0.330125 -0.327315 -0.320195 -0.305474 -0.286614 -0.283898 -0.278639 -0.276000 -0.274654 -0.254794 -0.238458 -0.224271 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97484 1.00986 1.09118 0.92991 1.79623 1.78965 1.80146 0.22760 0.22830 0.22763 0.84257 0.75702 0.90439 0.82101 0.70704 0.94580 0.74384 1.22401 0.97480 1.00985 1.08963 0.93107 1.79669 1.80198 1.78876 0.22763 0.22766 0.22838 0.84763 0.91028 0.74554 0.83515 0.95972 0.69312 0.74384 1.22401 0.97484 1.01001 1.08818 0.93595 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0.88326 0.83051 0.82462 -0.01602 0.24227 -0.04598 1.17438 0.81407 0.75445 0.51673 0.89582 0.77380 0.94673 -0.03514 0.22208 0.13830 1.17438 0.81407 0.75480 0.53563 0.95256 0.87754 0.78546 0.14386 0.00275 0.19141 1.17439 0.81409 0.75446 0.53605 0.94855 0.77356 0.89221 0.16297 0.22325 -0.05986 0.50977 0.21446 0.50981 0.22524 0.51036 0.22842 0.50965 0.22765 0.51038 0.22704 0.47247 0.16277 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 Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H H -0.022344 -0.035732 -0.049471 -0.051215 -0.394738 0.295061 0.480577 0.340243 -0.300500 -0.314282 -0.318102 -0.323379 -0.247699 -0.097029 -0.201226 -0.232471 -0.219666 0.275762 0.264946 0.261229 0.262699 0.262580 0.364757 0.00000 6.71415521e-01 2.32123712e-01 1.01292776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7066 0.5900 0.2575 1.8239 -113.4496 -124.3702 -126.6275 -1.8704 -9.0318 3.1416 8.0328 -2.8877 -5.1451 -1.8704 -9.0318 3.1416 13.7989 26.9372 7.2249 23.1655 -11.2712 25.6753 0.0668 5.8428 5.0271 6.8555 -4812.6086 -1411.1160 -1529.5093 -215.4476 -400.9758 -81.0776 -95.1925 -231.1249 -130.3271 -1068.9051 -1096.4402 -503.9504 2.2166 -66.2519 -40.1998 0 -2375.2947851 5.216E-9 8.197E-6 5.9721907,-2.1469712,-3.8252195,-1.3906083,-6.7149559,2.3357166 C01[X(C12H6Cl4O1)] 0.6714155 0.2321237 0.1012928 @ -0.000005522 -0.000003675 0.000005829 0.000003373 0.000011528 -0.000002323 -0.000009883 -0.000016248 -0.000003239 0.000002991 -0.000005624 -0.000007909 -0.000014047 0.000006617 -0.000001228 -0.000013016 0.000001587 0.000002306 0.000006792 -0.000005087 0.000012811 0.000013568 -0.000020319 0.000000574 0.000012806 0.000012271 0.000008573 -0.000007924 0.000008746 -0.000017995 0.000000004 -0.000003927 -0.000014769 0.000006311 0.000024043 0.000005955 -0.000001389 -0.000009256 0.000006597 0.000005805 -0.000002159 0.000005637 0.000000599 0.000000703 0.000004758 0.000002758 -0.000000902 0.000006335 -0.000006132 0.000003532 -0.000014848 0.000002774 -0.000005581 -0.000001381 0.000001324 -0.000002225 0.000010333 -0.000003044 0.000006286 -0.000006344 0.000000756 -0.000002004 0.000008399 0.000000368 0.000001800 -0.000008665 0.000000729 -0.000000105 0.000000593 301.9397999999999 AuxInfo=1/0/N:17,15,13,16,11,14,7,10,9,12,6,8,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s1s6;s2s7;s7;s3s8;s9;s4s11;s10;s12s13;s14s15;s11;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000186742 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H6Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.9397999999999 0 1 AuxInfo=1/0/N:17,15,13,16,11,14,7,10,9,12,6,8,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s1s6;s2s7;s7;s3s8;s9;s4s11;s10;s12s13;s14s15;s11;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4828.inp" -scrdir="/scratch/" chk=000186742-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 000186742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000159 0.000045 0.011172 0.003402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.032394e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.6948769267 214 480 214 77 77 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 23 23 23 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 0 301.9397999999999 AuxInfo=1/0/N:17,15,13,16,11,14,7,10,9,12,6,8,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s1s6;s2s7;s7;s3s8;s9;s4s11;s10;s12s13;s14s15;s11;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650025 0.000000 6.422614 5.587513 0.000000 5.600962 6.421342 8.691742 0.000000 5.200275 3.469335 3.056211 6.058975 0.000000 2.797776 3.145207 4.123943 5.298217 2.403886 0.000000 3.146195 2.807524 5.298389 4.116171 2.796391 1.494558 0.000000 4.109496 3.481474 2.786264 6.174241 1.388333 1.425383 2.520288 0.000000 1.819913 3.990700 4.602971 5.934332 3.680493 1.413679 2.561380 2.423701 0.000000 3.992211 1.819377 5.917989 4.602418 3.231441 2.553157 1.415420 3.300493 3.585643 0.000000 3.481835 4.114342 6.174183 2.787789 3.656238 2.517501 1.418767 3.496602 3.308339 2.427039 0.000000 4.590906 4.495506 1.831863 7.396371 2.465038 2.455536 3.818652 1.415999 2.771472 4.616755 4.733574 0.000000 2.769705 4.917060 4.121513 7.204602 4.226635 2.483391 3.865623 2.838774 1.409769 4.839911 4.611361 2.423409 0.000000 4.497146 4.599511 7.382116 1.821861 4.612368 3.808160 2.444811 4.723564 4.619071 2.780571 1.405284 6.039120 5.967927 0.000000 4.917621 2.774059 7.180893 4.102714 4.300882 3.851009 2.471090 4.596939 4.837157 1.408230 2.826980 5.961510 6.159132 2.423832 0.000000 4.089691 5.131996 2.812426 7.862444 3.748290 2.866737 4.360968 2.466896 2.430139 5.264271 5.205110 1.402246 1.411663 6.580875 6.640123 0.000000 5.141771 4.097596 7.844747 2.791862 4.904332 4.353200 2.858915 5.196022 5.271051 2.437738 2.460155 6.581823 6.649953 1.407835 1.412031 7.218638 0.000000 3.434123 4.983278 6.106649 2.916270 3.963566 2.717326 2.176628 3.622293 3.236182 3.421822 1.093295 4.657021 4.379785 2.175128 3.920248 4.989242 3.447620 0.000000 2.883999 5.745465 4.993008 7.831174 5.318584 3.464922 4.738056 3.930903 2.177449 5.693831 5.378189 3.420276 1.092245 6.698822 6.966339 2.180908 7.413569 5.071254 0.000000 5.748957 2.886813 7.805384 4.969829 4.970907 4.725477 3.455488 5.364779 5.692614 2.173514 3.920203 6.692537 6.967096 3.420883 1.093293 7.403598 2.178158 5.013488 7.762267 0.000000 4.951148 6.074703 2.950100 8.890919 4.634192 3.959925 5.454052 3.454176 3.428248 6.333023 6.273043 2.171940 2.181512 7.657332 7.717586 1.093237 8.311424 5.993709 2.524397 8.455751 0.000000 6.088817 4.955371 8.869515 2.929085 5.881257 5.446450 3.952230 6.262523 6.341633 3.433111 3.449895 7.657335 7.728794 2.181527 2.181422 8.311620 1.093330 4.348753 8.467952 2.518473 9.404308 0.000000 6.029250 4.143996 2.452292 6.931049 0.994749 3.246835 3.787383 1.969074 4.391143 4.157118 4.614544 2.519526 4.682911 5.552538 5.193482 3.915644 5.823218 4.840605 5.761934 5.778077 4.627330 6.761962 0.000000 C12H6Cl4O 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 0 301.9397999999999 AuxInfo=1/0/N:17,15,13,16,11,14,7,10,9,12,6,8,4,2,1,3,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s5s6;s1s6;s2s7;s7;s3s8;s9;s4s11;s10;s12s13;s14s15;s11;s13;s15;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4303098 0.1938842 0.1818482 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= 8515 NPrTT= 41412 LenC2= 7243 LenP2D= 22743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.64D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2375.04061258043 -2375.07313746452 -0.032524884095 -2375.27043737424 -0.197299909719 -2375.27471280093 -0.004275426692 -2375.29415444324 -0.019441642301 -2375.29452757866 -0.000373135423 -2375.29466307752 -0.000135498860 -2375.29467005518 -0.000006977664 -2375.29478575225 -0.000115697068 -2375.29478528186 0.000000470392 -2375.29478578727 -0.000000505407 -2375.29478632382 -0.000000536559 -2375.29478634995 -0.000000026123 -2375.29478635267 -0.000000002720 -2375.29478635286 -0.000000000193 -2375.29478635289 -0.000000000029 -2375.29478635293 -0.000000000040 -2375.29478635 17 2.367496301652e+03 -8.811830009752e+03 2.472344044820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 939524096 MDV= 674738686 LenX= 674738686 LenY= 674692449 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= 23005 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602816. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.47D-14 1.39D-09 XBig12= 4.33D+02 7.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 6.46D+01 1.02D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 5.71D-01 1.01D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 1.01D-03 3.32D-03. 65 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 4.38D-07 4.77D-05. 16 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 6.30D-11 6.89D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 1.24D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 360 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.845 5.355 154.055 -4.014 -1.606 124.581 408.343 14.109 309.591 -11.279 -4.086 228.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489.300S 2017-10-13T09:02:46.000+02:00 -100.73649 -100.71693 -100.71144 -100.71078 -18.81824 -10.00787 -9.98940 -9.98933 -9.98139 -9.97950 -9.95576 -9.95387 -9.94737 -9.93814 -9.93725 -9.93670 -9.93659 -9.21527 -9.19588 -9.19041 -9.18978 -7.04082 -7.02766 -7.02683 -7.02180 -7.01627 -7.01563 -7.00798 -7.00733 -7.00243 -7.00200 -7.00175 -7.00141 -1.00350 -0.84393 -0.83132 -0.81289 -0.79963 -0.76912 -0.75717 -0.73561 -0.69740 -0.67665 -0.66455 -0.60476 -0.58905 -0.57068 -0.54603 -0.50978 -0.48518 -0.47229 -0.45692 -0.45228 -0.43217 -0.41625 -0.40887 -0.39944 -0.39766 -0.38455 -0.37397 -0.36115 -0.35275 -0.34598 -0.34159 -0.33013 -0.32732 -0.32020 -0.30547 -0.28661 -0.28390 -0.27865 -0.27601 -0.27467 -0.25480 -0.23846 -0.22427 -0.22218 -0.07794 -0.06526 -0.05921 -0.05616 -0.04613 -0.03097 -0.02055 -0.01867 0.03746 0.06638 0.07335 0.10489 0.11509 0.12770 0.13086 0.14091 0.15003 0.15838 0.18187 0.18602 0.19525 0.20890 0.21737 0.23713 0.24542 0.25607 0.26231 0.26929 0.29467 0.30269 0.30829 0.31622 0.32957 0.33465 0.33662 0.34481 0.35320 0.35787 0.36059 0.36579 0.37174 0.37860 0.38262 0.38423 0.39480 0.40373 0.40805 0.42224 0.42732 0.44272 0.44977 0.45963 0.46255 0.48872 0.50667 0.51334 0.52200 0.52808 0.54084 0.54814 0.56362 0.58755 0.60164 0.60876 0.63576 0.63840 0.66089 0.67173 0.68347 0.70055 0.71240 0.71284 0.72162 0.73310 0.74708 0.76255 0.76313 0.77862 0.80666 0.83439 0.83835 0.85232 0.86793 0.89001 0.92034 0.92510 0.93106 0.96272 0.98867 1.02021 1.03647 1.04453 1.07856 1.12442 1.15020 1.15706 1.16351 1.17877 1.20694 1.23363 1.29868 1.38019 1.42221 1.72551 5.84574 5.86865 5.87766 5.88085 5.88360 5.89050 5.89595 5.90112 5.90215 5.91008 5.92721 5.93360 8.76883 8.80583 8.84306 8.85858 22.20378 22.39985 22.50385 22.52360 22.55174 22.58464 22.62210 22.64818 22.65778 22.66992 22.75705 22.76374 41.50379 217.66925 217.71085 217.74895 217.76816 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 Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H H -0.022386 -0.035782 -0.049425 -0.051180 -0.394702 0.295250 0.480491 0.340058 -0.300518 -0.314171 -0.318026 -0.323463 -0.247647 -0.097141 -0.201174 -0.232400 -0.219672 0.275739 0.264940 0.261199 0.262681 0.262578 0.364751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl O C C C C C C C C C C C C -0.022386 -0.035782 -0.049425 -0.051180 -0.029951 0.295250 0.480491 0.340058 -0.300518 -0.314171 -0.042287 -0.323463 0.017293 -0.097141 0.060026 0.030281 0.042906 0.00000 -6.97373271e-01 -1.20470701e-01 -1.18832130e-01 2.29844603e+02 5.35453196e+00 1.54054874e+02 -4.01423537e+00 -1.60648763e+00 1.24580513e+02 -3.7952 -2.6100 0.0019 0.0031 0.0035 5.0422 18.9038 50.6487 58.3152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8180 50.6472 58.3130 91.4912 92.2668 130.3945 139.6389 207.1154 209.6515 260.0820 282.0029 292.9900 300.9942 307.6856 313.0106 329.5986 404.6309 437.6811 452.0425 464.4545 501.0176 527.7358 560.5280 566.6876 585.7294 612.4274 644.2891 705.1835 726.6267 750.1635 790.6876 813.3052 818.7146 871.4971 890.8458 929.1690 947.9252 999.9460 1055.8608 1082.0187 1114.8443 1128.2710 1137.4488 1214.4125 1238.8226 1242.7180 1266.7860 1356.9970 1371.7488 1379.8185 1422.2723 1434.0363 1472.9275 1559.6138 1568.0393 1592.4597 1605.1770 3164.5028 3169.0151 3171.9741 3183.3139 3189.3266 3493.2673 18.4226 10.4463 9.2611 10.5834 9.8993 10.9803 25.3970 6.7592 14.1538 7.5443 6.2271 7.3221 8.7962 20.8755 18.8638 7.5381 4.9851 3.9268 1.1148 4.6218 7.7675 5.8542 7.4607 4.5604 7.0220 5.3766 7.7761 7.2702 4.7562 7.5785 1.3489 1.3724 6.6092 5.9767 1.5633 1.3265 1.3441 8.0804 7.4675 1.8910 2.2326 1.6194 1.3703 1.5087 2.4846 1.6897 1.8045 7.2890 6.7438 3.7145 2.9449 2.9693 4.2553 6.8643 7.3204 8.6363 8.9115 1.0889 1.0893 1.0931 1.0979 1.0975 1.0649 0.0038 0.0158 0.0186 0.0522 0.0497 0.1100 0.2918 0.1708 0.3665 0.3007 0.2918 0.3703 0.4695 1.1644 1.0889 0.4825 0.4809 0.4432 0.1342 0.5874 1.1488 0.9606 1.3811 0.8629 1.4194 1.1881 1.9018 2.1301 1.4796 2.5127 0.4969 0.5348 2.6101 2.6745 0.7310 0.6748 0.7116 4.7603 4.9050 1.3044 1.6349 1.2146 1.0445 1.3110 2.2466 1.5375 1.7062 7.9081 7.4766 4.1667 3.5098 3.5977 5.4393 9.8374 10.6047 12.9037 13.5284 6.4247 6.4453 6.4797 6.5550 6.5776 7.6564 0.0245 0.6007 0.5962 0.6722 0.4378 0.3937 0.0541 0.0804 3.8101 3.0806 4.4807 0.8291 0.3491 0.2652 0.1664 0.7074 5.0728 7.1954 101.0213 6.8524 40.8741 43.9095 4.0402 7.0860 1.3582 10.6147 4.4894 8.9813 4.8236 2.5327 47.9641 30.6967 38.4692 85.4196 0.9901 0.0550 0.0080 102.8385 23.0463 34.7571 59.1433 6.9642 2.2061 127.4679 7.0476 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