Gaussian 09 GINC-KIMIK2070 CBGUSER 000013775 EM64L-G09RevD.01 20-Apr-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 296.1515999999998 0 1 AuxInfo=1/0/N:21,19,22,18,14,17,15,12,20,16,11,13,7,10,9,8,5,6,3,4,1,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:30O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;s7;s7;s8s11;s11;s13;s9s15;s12;s14s16;s12;s10s17;s19;s20s21;s7;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28001.inp" -scrdir="/scratch/" chk=000013775.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013775 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 8 8 9 9 10 10 11 12 23 13 16 20 13 14 17 19 15 18 24 16 25 18 20 26 27 21 28 22 22 29 30 1.2534 1.2533 1.2548 1.2547 1.2548 1.2548 1.4085 1.4103 1.0156 1.423 1.4201 1.4201 1.3974 1.3971 1.3949 1.3949 1.3949 1.3948 1.0867 1.395 1.0875 1.3949 1.3949 1.0872 1.087 1.3948 1.087 1.3949 1.3948 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 11 12 1 1 2 3 3 4 5 5 6 7 7 13 7 7 17 8 8 11 11 11 18 13 13 16 9 9 15 12 12 20 14 14 16 12 12 21 10 10 17 19 19 22 20 20 21 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 23 23 2 13 13 4 16 16 6 20 20 13 14 14 17 19 19 11 15 15 18 24 24 16 25 25 15 18 18 20 26 26 16 27 27 21 28 28 17 22 22 22 29 29 21 30 30 132.6338 113.8727 113.2313 122.2729 118.8623 118.8648 122.0437 118.9723 118.984 122.0348 118.9806 118.9846 121.2591 119.0706 119.6703 120.0127 119.9828 120.0045 120.9778 118.8607 120.1615 120.1702 121.6154 118.1969 119.9969 120.2602 119.7429 120.033 119.9657 120.0013 119.9962 119.565 120.4192 119.9999 117.9859 122.0134 119.9984 120.7085 119.2931 120.0274 119.9774 119.9951 119.9983 119.975 120.0267 120.0075 122.0348 117.9577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 23 23 11 11 23 23 1 1 2 2 3 3 4 4 5 5 6 6 7 7 14 14 7 7 13 13 7 7 19 19 7 7 17 17 8 8 11 11 11 11 24 24 13 13 25 25 9 9 15 15 12 12 26 26 12 12 28 28 10 10 17 17 19 19 29 29 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 14 13 14 17 19 17 19 11 15 11 15 15 18 15 18 17 22 17 22 8 15 8 15 18 24 18 24 20 26 20 26 21 28 21 28 16 25 16 25 16 27 16 27 9 18 9 18 14 27 14 27 10 22 10 22 22 29 22 29 21 30 21 30 20 30 20 30 150.0773 -29.9607 -36.3291 143.6329 -30.0335 149.9541 156.3416 -23.6708 179.9191 -0.0027 -0.1024 179.9759 179.9934 0.0007 -0.0255 179.9818 179.9428 0.0062 -0.0842 179.9791 0.0631 179.9838 -179.8986 0.0221 -179.9861 -1.5385 -0.0235 178.4241 179.9922 -1.6102 0.0047 178.4022 -179.9915 -0.0492 -0.0039 179.9384 179.9129 -0.0737 -0.0096 -179.9961 0.0123 179.687 -178.4876 1.1871 -179.9944 -0.0017 -0.0078 179.9849 179.993 0.3318 0.0003 -179.6609 -179.9459 -0.0093 1.6704 -178.393 0.0079 179.9852 -179.9353 0.0421 179.9499 -0.0429 0.0132 -179.9795 -0.0125 179.9805 -179.9899 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9216 LenP2D= 29923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.01258 0.01426 0.01442 0.01540 0.01690 0.01919 0.01940 0.01948 0.02028 0.02046 0.02109 0.02149 0.02154 0.02155 0.02156 0.02156 0.02157 0.02160 0.02161 0.02164 0.02202 0.02506 0.04402 0.08555 0.09616 0.09808 0.15034 0.15711 0.15866 0.15995 0.16000 0.16001 0.16017 0.16160 0.21718 0.21905 0.22271 0.23025 0.23290 0.23467 0.24279 0.24599 0.24859 0.24980 0.24997 0.25000 0.25003 0.25096 0.25166 0.27375 0.31633 0.35100 0.35147 0.35155 0.35161 0.35173 0.35267 0.35427 0.37425 0.38757 0.41500 0.42248 0.42288 0.42374 0.42635 0.43533 0.44833 0.45638 0.45978 0.46137 0.46271 0.46413 0.46465 0.46621 0.48424 0.51974 0.70911 0.75087 0.81492 0.81519 0.81524 0.81742 0.91951 RFO step: Lambda=-1.02642041D-06. 1 2 3 0.00178333 0.00000156 0.00000000 0.00000115 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.42702 2.48803 2.44382 2.44022 2.43519 2.43919 2.60968 2.68250 1.96807 2.77144 2.78883 2.81651 2.74121 2.71201 2.67673 2.69046 2.66672 2.63302 2.06255 2.64222 2.06560 2.68424 2.66136 2.06391 2.06572 2.66245 2.07023 2.66436 2.66676 2.06757 2.06432 2.25901 1.96094 2.06300 2.12869 2.08394 2.07053 2.17121 2.05048 2.06149 2.16998 2.05626 2.05694 2.10575 2.14215 2.03490 2.14838 2.04914 2.08347 2.13561 2.02599 2.12158 2.12673 2.07875 2.07687 2.08009 2.09414 2.10895 2.08221 2.08550 2.11533 2.06774 2.14111 2.07320 2.08722 2.11654 2.07938 2.10495 2.08162 2.09659 2.05915 2.07523 2.14870 2.10693 2.08623 2.08998 2.05416 2.09295 2.13606 2.98080 -0.19206 -0.13609 2.97423 -0.60328 2.60994 2.51239 -0.55757 -3.04119 0.10442 0.10696 -3.03062 -3.13667 0.02344 0.00568 -3.11740 -3.10397 0.02284 0.03642 -3.11995 0.00517 -3.14065 -3.10701 0.03036 -3.13124 -0.03405 -0.01973 3.07746 -3.09874 -0.00894 -0.03013 3.05968 3.08907 -0.06055 0.01633 -3.13329 3.12391 -0.01456 -0.01370 3.13101 -0.00715 3.12407 -3.10439 0.02683 -3.13756 -0.01482 0.00089 3.12363 -3.13513 0.01661 0.02535 -3.10610 -3.13569 0.02136 0.05564 -3.07050 0.00775 3.13956 -3.12575 0.00606 -3.12378 0.01217 0.00223 3.13817 -0.01687 3.13053 3.13453 -0.00126 0.00006 -0.00033 -0.00004 -0.00007 -0.00002 -0.00006 0.00000 0.00004 0.00010 0.00007 0.00003 0.00003 -0.00009 0.00012 0.00002 0.00002 0.00004 0.00000 -0.00001 0.00006 -0.00002 0.00002 0.00005 -0.00001 0.00001 0.00005 0.00001 0.00004 0.00002 0.00000 0.00000 0.00008 -0.00002 -0.00006 0.00012 0.00001 -0.00013 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00008 0.00013 -0.00004 0.00006 -0.00006 0.00000 -0.00019 0.00010 0.00009 -0.00001 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00022 -0.00022 0.00021 0.00021 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00010 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00025 0.00017 0.00022 0.00008 0.00023 0.00011 0.00011 0.00000 0.00024 0.00004 0.00003 -0.00005 0.00005 -0.00002 -0.00002 0.00011 -0.00003 0.00003 -0.00008 0.00005 -0.00006 0.00011 0.00000 0.00001 0.00068 -0.00017 -0.00051 0.00005 0.00002 -0.00007 0.00005 -0.00001 -0.00005 0.00004 -0.00002 -0.00003 -0.00017 0.00027 -0.00011 0.00058 -0.00041 -0.00016 -0.00003 -0.00005 0.00008 0.00001 0.00016 -0.00018 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00038 -0.00038 0.00008 -0.00001 -0.00007 0.00015 -0.00009 -0.00006 -0.00013 -0.00003 0.00016 -0.00003 -0.00003 0.00005 -0.00010 0.00001 0.00009 -0.00051 -0.00047 -0.00038 -0.00035 0.00334 0.00318 0.00321 0.00305 0.00164 0.00154 0.00172 0.00162 0.00005 -0.00004 0.00018 0.00010 -0.00245 -0.00236 0.00175 0.00184 -0.00073 -0.00062 -0.00077 -0.00066 0.00058 0.00036 0.00061 0.00039 -0.00025 -0.00071 -0.00010 -0.00056 0.00038 0.00041 0.00019 0.00022 0.00027 0.00032 0.00016 0.00022 -0.00007 0.00000 0.00014 0.00021 0.00033 0.00042 0.00027 0.00036 -0.00038 -0.00045 -0.00046 -0.00054 -0.00003 -0.00011 0.00040 0.00031 -0.00008 -0.00001 -0.00010 -0.00004 0.00014 0.00000 0.00023 0.00009 -0.00013 0.00002 -0.00019 -0.00005 0.00004 -0.00034 -0.00005 -0.00008 -0.00001 -0.00006 -0.00007 0.00019 0.00005 0.00005 0.00000 -0.00009 -0.00017 0.00010 0.00000 -0.00012 -0.00003 -0.00004 0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00002 0.00009 -0.00005 0.00000 -0.00001 -0.00016 0.00007 0.00009 0.00029 -0.00021 -0.00008 0.00002 0.00004 -0.00006 -0.00002 0.00002 -0.00001 0.00011 -0.00001 -0.00010 -0.00011 0.00003 0.00008 -0.00026 -0.00001 0.00027 -0.00003 -0.00014 0.00016 -0.00023 0.00011 0.00013 -0.00001 -0.00007 0.00008 -0.00011 0.00005 0.00007 0.00002 0.00015 -0.00017 0.00004 -0.00003 -0.00001 0.00002 -0.00008 0.00006 -0.00008 -0.00004 0.00011 0.00000 -0.00018 0.00018 0.00064 0.00037 0.00078 0.00051 -0.00162 -0.00160 -0.00177 -0.00175 0.00047 0.00020 0.00026 -0.00002 -0.00052 -0.00075 -0.00031 -0.00054 -0.00013 -0.00007 0.00000 0.00006 -0.00050 -0.00021 -0.00025 0.00004 0.00022 0.00000 -0.00003 -0.00026 0.00018 0.00042 0.00016 0.00040 -0.00020 -0.00029 -0.00018 -0.00026 0.00019 0.00026 -0.00008 -0.00001 0.00007 0.00000 0.00030 0.00023 -0.00012 0.00011 -0.00019 0.00004 0.00012 0.00019 -0.00011 -0.00004 0.00002 -0.00004 -0.00021 -0.00027 0.00007 0.00011 0.00016 0.00020 -0.00013 -0.00011 -0.00006 -0.00004 0.00004 0.00003 0.00000 -0.00001 0.00005 -0.00045 -0.00007 -0.00010 -0.00005 -0.00008 -0.00007 -0.00006 0.00022 0.00027 0.00008 0.00013 -0.00006 0.00020 -0.00001 0.00011 0.00001 -0.00001 -0.00002 0.00009 -0.00005 -0.00001 0.00010 -0.00003 0.00003 0.00001 0.00003 0.00003 0.00006 0.00000 0.00000 0.00052 -0.00010 -0.00042 0.00034 -0.00019 -0.00015 0.00007 0.00003 -0.00010 0.00003 0.00001 -0.00004 -0.00006 0.00026 -0.00021 0.00047 -0.00038 -0.00008 -0.00029 -0.00006 0.00035 -0.00002 0.00002 -0.00001 -0.00024 0.00010 0.00014 0.00001 -0.00004 0.00004 -0.00013 0.00043 -0.00031 0.00010 0.00014 -0.00024 0.00019 -0.00012 -0.00007 -0.00011 -0.00011 0.00022 -0.00010 -0.00006 0.00017 -0.00010 -0.00017 0.00027 0.00013 -0.00010 0.00040 0.00017 0.00172 0.00158 0.00144 0.00130 0.00211 0.00173 0.00198 0.00160 -0.00047 -0.00078 -0.00013 -0.00045 -0.00257 -0.00242 0.00174 0.00189 -0.00124 -0.00084 -0.00102 -0.00062 0.00081 0.00036 0.00058 0.00013 -0.00007 -0.00029 0.00007 -0.00016 0.00018 0.00012 0.00002 -0.00004 0.00046 0.00058 0.00008 0.00021 0.00000 0.00000 0.00044 0.00045 0.00021 0.00053 0.00008 0.00040 -0.00025 -0.00026 -0.00057 -0.00058 -0.00001 -0.00016 0.00019 0.00004 0.00000 0.00010 0.00005 0.00016 0.00001 -0.00011 0.00017 0.00004 -0.00008 0.00005 -0.00019 -0.00006 2.42707 2.48758 2.44375 2.44011 2.43514 2.43911 2.60961 2.68245 1.96829 2.77171 2.78891 2.81664 2.74115 2.71221 2.67672 2.69057 2.66673 2.63301 2.06252 2.64231 2.06554 2.68423 2.66146 2.06388 2.06575 2.66246 2.07026 2.66439 2.66682 2.06757 2.06432 2.25952 1.96084 2.06257 2.12903 2.08375 2.07039 2.17128 2.05052 2.06139 2.17001 2.05627 2.05690 2.10569 2.14241 2.03469 2.14885 2.04876 2.08340 2.13531 2.02593 2.12194 2.12671 2.07877 2.07685 2.07985 2.09424 2.10909 2.08222 2.08545 2.11536 2.06761 2.14153 2.07290 2.08732 2.11668 2.07913 2.10514 2.08151 2.09651 2.05905 2.07512 2.14891 2.10683 2.08617 2.09015 2.05406 2.09278 2.13633 2.98093 -0.19217 -0.13569 2.97440 -0.60156 2.61153 2.51384 -0.55627 -3.03908 0.10615 0.10894 -3.02902 -3.13714 0.02266 0.00554 -3.11784 -3.10654 0.02041 0.03817 -3.11806 0.00394 -3.14149 -3.10803 0.02974 -3.13044 -0.03369 -0.01915 3.07759 -3.09881 -0.00923 -0.03006 3.05952 3.08924 -0.06044 0.01635 -3.13333 3.12437 -0.01398 -0.01362 3.13122 -0.00715 3.12407 -3.10395 0.02728 -3.13736 -0.01429 0.00097 3.12403 -3.13538 0.01636 0.02477 -3.10667 -3.13569 0.02120 0.05583 -3.07046 0.00774 3.13966 -3.12569 0.00622 -3.12376 0.01205 0.00240 3.13821 -0.01695 3.13058 3.13435 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000060 0.005891 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364807e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 7 7 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 8 8 9 9 10 10 11 12 23 13 16 20 13 14 17 19 15 18 24 16 25 18 20 26 27 21 28 22 22 29 30 1.2843 1.3166 1.2932 1.2913 1.2886 1.2908 1.381 1.4195 1.0415 1.4666 1.4758 1.4904 1.4506 1.4351 1.4165 1.4237 1.4112 1.3933 1.0915 1.3982 1.0931 1.4204 1.4083 1.0922 1.0931 1.4089 1.0955 1.4099 1.4112 1.0941 1.0924 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 11 12 1 1 2 3 3 4 5 5 6 7 7 13 7 7 17 8 8 11 11 11 18 13 13 16 9 9 15 12 12 20 14 14 16 12 12 21 10 10 17 19 19 22 20 20 21 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 23 23 2 13 13 4 16 16 6 20 20 13 14 14 17 19 19 11 15 15 18 24 24 16 25 25 15 18 18 20 26 26 16 27 27 21 28 28 17 22 22 22 29 29 21 30 30 129.4315 112.3533 118.201 121.965 119.401 118.6329 124.4014 117.4841 118.1145 124.3308 117.8151 117.8541 120.6503 122.7361 116.591 123.093 117.4072 119.3743 122.3613 116.0806 121.5577 121.8528 119.1035 118.9959 119.1805 119.9856 120.8337 119.302 119.4901 121.1992 118.4729 122.6764 118.7859 119.5889 121.2689 119.1396 120.6047 119.2681 120.1256 117.9808 118.9021 123.1113 120.7184 119.532 119.7472 117.6946 119.9171 122.3874 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 23 23 11 11 23 23 1 1 2 2 3 3 4 4 5 5 6 6 7 7 14 14 7 7 13 13 7 7 19 19 7 7 17 17 8 8 11 11 11 11 24 24 13 13 25 25 9 9 15 15 12 12 26 26 12 12 28 28 10 10 17 17 19 19 29 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 14 13 14 17 19 17 19 11 15 11 15 15 18 15 18 17 22 17 22 8 15 8 15 18 24 18 24 20 26 20 26 21 28 21 28 16 25 16 25 16 27 16 27 9 18 9 18 14 27 14 27 10 22 10 22 22 29 22 29 21 30 21 30 20 30 20 170.7872 -11.0044 -7.7975 170.4109 -34.5654 149.5388 143.9494 -31.9465 -174.2473 5.9826 6.1284 -173.6417 -179.718 1.3432 0.3252 -178.6136 -177.8445 1.3085 2.0868 -178.7602 0.2963 -179.946 -178.0184 1.7393 -179.4071 -1.9509 -1.1307 176.3255 -177.5449 -0.5123 -1.7261 175.3066 176.9904 -3.4695 0.9359 -179.5241 178.9871 -0.8343 -0.785 179.3936 -0.4096 178.9961 -177.8685 1.5372 -179.7692 -0.849 0.0507 178.9709 -179.6296 0.952 1.4522 -177.9662 -179.6616 1.2237 3.1882 -175.9265 0.444 179.8833 -179.0921 0.3472 -178.9792 0.697 0.1278 179.804 -0.9663 179.366 179.5955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1515999999998 AuxInfo=1/0/N:21,19,22,18,14,17,15,12,20,16,11,13,7,10,9,8,5,6,3,4,1,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:30O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;s7;s7;s8s11;s11;s13;s9s15;s12;s14s16;s12;s10s17;s19;s20s21;s7;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195295 0.000000 6.196464 7.024809 0.000000 4.793159 6.211619 2.195247 0.000000 9.529896 7.952623 9.633161 10.543385 0.000000 8.066948 6.864241 7.725835 8.590845 2.195253 0.000000 4.113373 2.487416 6.321462 6.331910 5.977335 5.007024 0.000000 1.253352 1.253345 5.977311 4.996102 8.395028 7.029696 2.860809 0.000000 4.981557 5.979991 1.254765 1.254650 9.541354 7.628537 5.622879 4.864423 0.000000 8.335753 6.847972 8.480943 9.312807 1.254760 1.254769 4.867707 7.211034 8.331596 0.000000 3.580246 2.749180 4.945284 4.946230 6.619173 5.249701 1.408532 2.454562 4.214544 5.417128 0.000000 5.416097 3.612337 7.188180 7.472050 4.721584 4.122491 1.410284 4.171015 6.648404 3.714555 2.581419 0.000000 2.306037 2.306061 4.721582 4.122598 7.795856 6.278628 2.445298 1.423038 3.714680 6.569259 1.397416 3.767347 0.000000 4.722101 4.144657 4.120980 4.721528 6.370256 4.888553 2.418307 3.726242 3.714069 5.184514 1.397110 3.103149 2.416100 0.000000 2.704160 3.560380 3.570234 2.728502 8.627394 6.898325 3.716531 2.426295 2.438388 7.378600 2.420158 4.964131 1.394872 2.789846 0.000000 4.098810 4.720769 2.305977 2.306018 8.435728 6.626251 4.202766 3.707807 1.420140 7.207572 2.794405 5.252171 2.416031 2.415979 1.394963 0.000000 6.105139 4.537275 7.078132 7.586604 3.570176 2.728400 2.429496 4.914959 6.682651 2.438250 3.121116 1.394863 4.318461 3.233735 5.313327 5.378288 0.000000 4.928802 4.953415 2.726930 3.569647 7.364459 5.662386 3.698760 4.212685 2.437546 6.177907 2.419926 4.480898 2.789833 1.394789 2.416147 1.394945 4.476441 0.000000 6.287564 4.261056 8.407207 8.690986 4.941002 4.941720 2.429201 5.060578 7.877293 4.209922 3.751479 1.394946 4.870273 4.289640 6.133918 6.474404 2.416101 5.683788 0.000000 7.443857 5.764753 8.218403 8.887311 2.306052 2.306107 3.705146 6.255284 7.935095 1.420118 4.497675 2.415963 5.712466 4.478432 6.693519 6.678317 1.394904 5.676807 2.789804 0.000000 7.594118 5.549903 9.387329 9.846796 4.121376 4.721724 3.704894 6.370267 8.964278 3.714215 4.955870 2.415978 6.140181 5.291469 7.361763 7.588854 2.789843 6.670244 1.394808 2.416080 0.000000 8.099936 6.191842 9.303295 9.933980 2.727301 3.569828 4.199901 6.880362 8.989675 2.437658 5.257155 2.789617 6.492883 5.369026 7.601575 7.676640 2.416007 6.667198 2.415863 1.394929 1.394815 0.000000 3.806040 1.920704 6.919245 6.690364 6.728254 5.913236 1.015608 2.598351 6.114777 5.680598 2.042866 2.037224 2.641472 3.228305 3.999568 4.714684 3.269220 4.409155 2.560352 4.430631 3.936703 4.694092 0.000000 5.701112 4.835212 4.754243 5.667294 5.652496 4.375650 2.668879 4.623091 4.570977 4.544456 2.173615 2.865471 3.412444 1.086701 3.875953 3.388172 2.824387 2.135116 3.921678 3.861641 4.723788 4.698893 3.556564 0.000000 2.389797 3.895231 3.908598 2.418579 9.584729 7.813352 4.599742 2.647619 2.660590 8.332143 3.407049 5.893976 2.158040 3.877330 1.087492 2.152619 6.276810 3.399936 7.026539 7.661048 8.286390 8.562901 4.734667 4.963350 0.000000 5.775862 4.545649 6.294049 6.813657 3.919932 2.431534 2.651224 4.672711 5.917231 2.672192 2.857270 2.150350 3.921029 2.808802 4.720888 4.690393 1.087157 3.847202 3.398232 2.159474 3.876748 3.403924 3.599454 2.587961 5.668340 0.000000 5.998423 6.012607 2.459168 3.945460 7.447059 5.756342 4.550312 5.299349 2.698241 6.330588 3.390539 5.128793 3.876367 2.133073 3.414364 2.176046 4.951572 1.087026 6.283978 5.993005 7.133408 7.007016 5.321049 2.418433 4.315549 4.311658 0.000000 6.141799 4.074130 8.735755 8.867192 6.003090 6.008794 2.670265 4.968601 8.130523 5.296805 3.998403 2.162391 4.958957 4.697687 6.261374 6.726793 3.405829 6.056478 1.086951 3.876696 2.147213 3.396085 2.395562 4.455238 7.081176 4.301329 6.724870 0.000000 8.355658 6.243763 10.350291 10.793657 4.780052 5.682220 4.580320 7.154022 9.922758 4.589470 5.876769 3.400037 7.023181 6.247845 8.277002 8.541382 3.875916 7.630064 2.153778 3.400453 1.086073 2.154335 4.645095 5.665914 9.179454 4.962800 8.084322 2.469265 0.000000 9.164326 7.236149 10.231089 10.948569 2.460090 3.946138 5.286407 7.952100 9.978077 2.698819 6.331422 3.876178 7.572402 6.375017 8.663288 8.692357 3.414411 7.638757 3.386785 2.176277 2.132812 1.087056 5.757212 5.640043 9.629179 4.321612 7.900957 4.271935 2.448004 0.000000 0.4444509 0.1489670 0.1213430 -18.80912 -14.24584 -14.23178 -14.23169 -14.07742 -10.02488 -10.00940 -10.00329 -10.00048 -9.99538 -9.97612 -9.97089 -9.96525 -9.95725 -9.95677 -9.95449 -9.95191 -1.17639 -1.16139 -1.16115 -1.00738 -0.99060 -0.99029 -0.93453 -0.87257 -0.84735 -0.81315 -0.78439 -0.76869 -0.73513 -0.70004 -0.69038 -0.67035 -0.62258 -0.60400 -0.58312 -0.56692 -0.53839 -0.52557 -0.52037 -0.51527 -0.50771 -0.50754 -0.50675 -0.50158 -0.48494 -0.48270 -0.47593 -0.46145 -0.44954 -0.44698 -0.43810 -0.43578 -0.41672 -0.40966 -0.39091 -0.38462 -0.37751 -0.36680 -0.34217 -0.30383 -0.29830 -0.29618 -0.28962 -0.28777 -0.28269 -0.28241 -0.27674 -0.27660 -0.26555 -0.25032 -0.25003 -0.23002 -0.15984 -0.15195 -0.15052 -0.09093 -0.07523 -0.06512 -0.04748 0.03431 0.04339 0.05390 0.06273 0.07293 0.08360 0.09369 0.09864 0.10983 0.11823 0.12190 0.12602 0.13438 0.14052 0.14365 0.14978 0.15416 0.16723 0.18645 0.19162 0.19598 0.20224 0.21017 0.22167 0.22452 0.23034 0.24205 0.24615 0.25887 0.26233 0.27185 0.27772 0.28143 0.29039 0.29399 0.29995 0.30529 0.30936 0.31199 0.31975 0.33159 0.33751 0.34041 0.34844 0.35348 0.35488 0.36106 0.36634 0.37156 0.37535 0.38231 0.38988 0.40423 0.41457 0.42637 0.42963 0.45074 0.46407 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AuxInfo=1/0/N:21,19,22,18,14,17,15,12,20,16,11,13,7,10,9,8,5,6,3,4,1,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:30O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;s7;s7;s8s11;s11;s13;s9s15;s12;s14s16;s12;s10s17;s19;s20s21;s7;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274496 0.000000 6.263347 7.175808 0.000000 4.784332 6.306726 2.286234 0.000000 10.101097 8.503529 9.791522 10.940156 0.000000 8.700153 7.502111 7.763626 8.960405 2.280969 0.000000 4.218807 2.602847 6.408615 6.419463 6.101500 5.107336 0.000000 1.284326 1.316606 6.060331 5.024270 8.892681 7.587542 2.940049 0.000000 5.014213 6.105729 1.293216 1.291307 9.821495 7.840454 5.708690 4.920316 0.000000 8.900007 7.412400 8.582237 9.667021 1.288645 1.290763 4.977835 7.708115 8.564583 0.000000 3.706562 2.877588 5.051747 5.070877 6.734809 5.336161 1.380982 2.555871 4.327900 5.510471 0.000000 5.613560 3.836284 7.225121 7.566345 4.808046 4.172387 1.419520 4.337597 6.714071 3.782181 2.532268 0.000000 2.376913 2.394762 4.791585 4.180467 8.114244 6.616070 2.460447 1.466582 3.772692 6.875472 1.450587 3.820179 0.000000 4.830884 4.302397 4.166220 4.806196 6.375924 4.755721 2.471883 3.826488 3.777274 5.134233 1.435131 3.068620 2.455095 0.000000 2.724376 3.638711 3.633336 2.769768 8.969803 7.244701 3.752992 2.441719 2.480456 7.697471 2.497648 5.021677 1.411169 2.832927 0.000000 4.122227 4.810788 2.368947 2.375180 8.655154 6.788722 4.232905 3.733045 1.475785 7.386242 2.852144 5.263155 2.422887 2.431775 1.398201 0.000000 6.505541 4.975639 7.127661 7.800148 3.640752 2.756506 2.493408 5.277639 6.817677 2.484834 3.144275 1.416463 4.517726 3.147218 5.507859 5.461615 0.000000 5.006221 5.088122 2.773424 3.659173 7.423485 5.590628 3.742979 4.286750 2.501889 6.181294 2.472153 4.458645 2.822152 1.393337 2.455652 1.420438 4.438621 0.000000 6.355242 4.286148 8.492595 8.761861 5.014262 5.006825 2.429534 5.093218 7.955340 4.276853 3.711310 1.423730 4.859397 4.344550 6.146904 6.496627 2.451891 5.729199 0.000000 7.850693 6.173969 8.308826 9.142486 2.382102 2.384352 3.753019 6.609082 8.109953 1.490432 4.525242 2.427307 5.911391 4.431097 6.906363 6.794729 1.408331 5.676699 2.786483 0.000000 7.736140 5.651511 9.502008 9.974483 4.184383 4.798301 3.730903 6.474830 9.085752 3.779749 4.946793 2.460588 6.185174 5.353884 7.430330 7.652691 2.835969 6.735294 1.408910 2.414280 0.000000 8.422429 6.495165 9.436407 10.164579 2.774917 3.652772 4.271602 7.154753 9.172908 2.498103 5.299523 2.854651 6.653088 5.409025 7.780524 7.801590 2.478031 6.730999 2.451068 1.409919 1.411187 0.000000 3.702553 1.727967 7.012429 6.703580 6.859855 6.004376 1.041456 2.450179 6.167359 5.796733 2.021314 2.120595 2.537012 3.346135 3.942457 4.715455 3.349840 4.489457 2.657229 4.499507 4.034304 4.811001 0.000000 5.816000 4.992209 4.808409 5.765051 5.467895 3.959559 2.720993 4.726517 4.646468 4.270609 2.185088 2.779384 3.449763 1.091453 3.923547 3.417317 2.547500 2.146398 3.995186 3.648221 4.779301 4.655003 3.728181 0.000000 2.361875 3.937516 3.985146 2.450505 10.006721 8.266199 4.632348 2.628516 2.703263 8.732573 3.484927 5.967664 2.174400 3.925985 1.093066 2.171737 6.521210 3.449135 7.026760 7.926821 8.351638 8.769821 4.638634 5.016483 0.000000 6.356167 5.162119 6.379719 7.149563 3.937698 2.386228 2.794262 5.214325 6.137223 2.658618 2.991882 2.206733 4.279813 2.721550 5.066043 4.868791 1.092175 3.830430 3.460085 2.158145 3.925590 3.446753 3.720253 2.203887 6.084406 0.000000 6.064288 6.166491 2.429126 3.981130 7.471028 5.581015 4.639975 5.378331 2.699501 6.282666 3.467664 5.144174 3.914701 2.171975 3.433768 2.173649 4.902217 1.093133 6.399944 5.989487 7.265300 7.102539 5.466996 2.490023 4.336619 4.224698 0.000000 6.022285 3.854092 8.803506 8.846747 6.087470 6.077328 2.631274 4.816617 8.153915 5.372354 3.919300 2.179968 4.835197 4.773377 6.171846 6.696269 3.440997 6.103479 1.095520 3.881985 2.175899 3.442202 2.474376 4.605827 6.948887 4.368973 6.865934 0.000000 8.410993 6.235276 10.477192 10.889887 4.851458 5.773517 4.596688 7.177567 10.034341 4.666492 5.859357 3.447624 7.024302 6.337694 8.306679 8.595061 3.930021 7.715291 2.168353 3.411919 1.094112 2.172721 4.736985 5.782940 9.188074 5.019477 8.255999 2.498057 0.000000 9.506581 7.557654 10.348548 11.179972 2.436153 3.979517 5.363885 8.241713 10.154652 2.698971 6.373486 3.946588 7.737874 6.403467 8.845254 8.812278 3.455777 7.689014 3.453873 2.171985 2.199143 1.092393 5.887269 5.580996 9.844368 4.325787 7.977569 4.362454 2.539337 0.000000 0.4335222 0.1440078 0.1129429 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9123 LenP2D= 29514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.25D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1130.12679207474 -1130.35715411769 -0.230362042951 -1130.62003562425 -0.262881506557 -1128.62132181782 1.998713806433 -1130.50787825976 -1.886556441940 -1130.71817443718 -0.210296177428 -1130.67011921173 0.048055225451 -1130.78079140909 -0.110672197355 -1130.79769825629 -0.016906847206 -1130.79892866213 -0.001230405841 -1130.79916547433 -0.000236812195 -1130.79935267234 -0.000187198016 -1130.79937144157 -0.000018769229 -1130.79934777732 0.000023664257 -1130.79934702088 0.000000756433 -1130.79934798535 -0.000000964468 -1130.79934799945 -0.000000014094 -1130.79934821160 -0.000000212150 -1130.79934822269 -0.000000011097 -1130.79934822304 -0.000000000351 -1130.79934822308 -0.000000000034 -1130.79934822313 -0.000000000055 -1130.79934822 22 1.127626759566e+03 -6.035400342804e+03 2.081564713846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59341017e+00 1.38717579e+00 1.94408021e+00 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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.042790273 0.012255572 -0.022025521 -0.045455889 0.038922385 0.003661013 -0.009067500 -0.046401596 0.022153638 0.037951143 0.027033878 -0.023560466 -0.049432967 -0.006033486 0.005326114 0.040246398 -0.023543883 -0.022335979 0.001834471 0.004248740 0.013226468 0.015583420 -0.010646327 -0.000212122 0.004220483 -0.000085546 -0.001336809 -0.002387984 -0.004563439 -0.003460622 -0.054424152 0.009094172 0.004473674 0.023854584 -0.014487211 0.002878368 0.015094646 -0.013432159 0.006170968 0.009220701 -0.021905768 0.001508601 0.014072366 0.001386618 -0.003534625 -0.018166246 0.018810036 -0.003007045 0.007759969 -0.013371468 -0.010293799 -0.020171888 -0.010308027 0.010345039 -0.004894765 0.015906123 0.009105799 0.010532901 0.026771550 0.016007694 0.000651110 0.003762090 -0.000026713 -0.023094090 0.001343081 0.005680481 0.002325130 0.008316892 -0.009336443 -0.005032275 0.001815799 0.000665130 0.002839446 0.002287522 -0.001936051 0.000141342 -0.004365934 -0.003118234 0.005671584 -0.004110700 0.000811755 0.003488419 0.004591525 0.003052559 -0.003460164 0.002775859 0.002400286 -0.002690467 -0.006066298 -0.003283154 0.054424152 0.017151675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.83710639950 -1130.83717098460 -0.000064585103 -1130.83716727342 0.000003711178 -1130.83717141657 -0.000004143153 -1130.83717153207 -0.000000115496 -1130.83717178052 -0.000000248451 -1130.83717178983 -0.000000009305 -1130.83717179268 -0.000000002849 -1130.83717179283 -0.000000000152 -1130.83717179284 -0.000000000017 -1130.83717179282 0.000000000027 -1130.83717179 11 1.126022267361e+03 -5.968480066355e+03 2.049194157722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13277 0.85880 0.99375 0.93390 0.95799 1.29811 1.02800 0.22476 0.40442 0.34259 1.13272 0.85890 0.98264 0.94382 1.00849 1.17992 1.10980 0.25009 0.37784 0.41150 1.13277 0.85881 0.99220 0.92934 1.36261 0.88487 1.03626 0.44853 0.19567 0.36164 1.13277 0.85881 0.99251 0.93015 1.00705 1.24120 1.03537 0.25674 0.38587 0.35821 1.13277 0.85881 0.99302 0.93124 0.88437 1.29620 1.10239 0.18752 0.42426 0.38102 1.13277 0.85881 0.99228 0.93096 1.13825 1.12391 1.02211 0.32692 0.33452 0.33868 1.15909 0.83110 0.81780 0.77578 0.95082 1.03937 1.13843 0.09012 0.22370 0.45555 1.15965 0.83049 0.89095 0.65364 0.94232 0.99368 0.97455 0.05728 0.18341 0.28747 1.15965 0.83048 0.89348 0.64401 0.98528 0.96185 0.96554 0.14631 0.10251 0.29266 1.15967 0.83046 0.89508 0.64916 0.94977 0.99270 0.96477 0.06614 0.19771 0.27324 1.17440 0.81399 0.76904 0.33096 0.85761 0.91872 0.78935 -0.08513 -0.05800 0.13948 1.17437 0.81411 0.76364 0.32505 0.82519 0.91610 0.83769 -0.06844 -0.14487 0.07213 1.17428 0.81391 0.75300 0.40318 0.93532 0.77916 0.88436 -0.13517 -0.04515 0.21262 1.17430 0.81408 0.74979 0.54693 0.95191 0.88493 0.80363 0.13930 0.00618 0.23123 1.17436 0.81394 0.75607 0.61434 0.96054 0.91706 0.74344 0.17011 0.16736 0.18159 1.17433 0.81400 0.76346 0.36360 0.82673 0.89626 0.87007 -0.13253 -0.20949 0.18388 1.17431 0.81398 0.75017 0.58113 0.91809 0.90682 0.81286 0.14291 0.19031 0.21182 1.17441 0.81398 0.75851 0.58610 0.90218 0.96192 0.74146 0.11111 0.16245 0.19335 1.17439 0.81405 0.75430 0.57714 0.91718 0.90734 0.78737 0.11052 0.18589 0.20170 1.17441 0.81392 0.76879 0.37674 0.93224 0.79574 0.84029 -0.20415 -0.02942 0.13881 1.17441 0.81413 0.75820 0.52837 0.92002 0.89701 0.79005 0.00397 0.06628 0.20565 1.17438 0.81406 0.75576 0.57318 0.95574 0.87972 0.78009 0.15696 0.10133 0.18658 0.46176 0.18032 0.51237 0.20253 0.49560 0.16602 0.50493 0.16987 0.50419 0.19735 0.51163 0.22633 0.51259 0.23816 0.50517 0.19930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H -0.175073 -0.255702 -0.202689 -0.198677 -0.191584 -0.199207 -0.481768 0.026573 0.018225 0.021297 0.349575 0.485034 0.224488 -0.302283 -0.498796 0.449696 -0.502395 -0.405472 -0.429872 0.392640 -0.158087 -0.377800 0.357917 0.285098 0.338386 0.325194 0.298465 0.262038 0.249247 0.295531 0.00000 -2.00742744e+00 1.29891703e+00 1.22848712e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1024 3.3015 3.1225 6.8326 -158.4657 -147.2983 -124.1790 -14.1423 -7.2747 2.8059 -15.1514 -3.9840 19.1354 -14.1423 -7.2747 2.8059 -152.7105 1.4984 -29.9944 -39.6469 136.7589 40.4730 2.5814 2.4981 25.4835 15.2611 -9339.8323 -2868.3447 -370.8113 -239.7271 -131.9390 -254.8740 27.2186 63.6863 -19.2485 -2188.3134 -1389.3216 -480.0901 36.1609 -45.1533 -63.5681 0 -1130.8371718 9.75E-9 1.048E-4 -11.2646669,-2.9620039,14.2266707,-10.5144727,-5.4085296,2.0861321 C01[X(C12H8N4O6)] -2.0074274 1.298917 1.2284871 @ 0.000066251 -0.000025890 -0.000035902 0.000213848 -0.000271990 0.000009303 -0.000001513 0.000044112 0.000006470 -0.000072171 -0.000022615 0.000021094 0.000047282 -0.000072815 0.000179239 -0.000004413 -0.000037581 0.000199956 0.000079941 -0.000060192 0.000052275 -0.000319854 0.000366204 0.000007605 0.000079435 -0.000067292 -0.000046192 -0.000097417 0.000175761 -0.000537043 -0.000050212 0.000192172 -0.000054064 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AuxInfo=1/0/N:21,19,22,18,14,17,15,12,20,16,11,13,7,10,9,8,5,6,3,4,1,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:30O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;s7;s7;s8s11;s11;s13;s9s15;s12;s14s16;s12;s10s17;s19;s20s21;s7;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000013775 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H8N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1515999999998 0 1 AuxInfo=1/0/N:21,19,22,18,14,17,15,12,20,16,11,13,7,10,9,8,5,6,3,4,1,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:30O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;s7;s7;s8s11;s11;s13;s9s15;s12;s14s16;s12;s10s17;s19;s20s21;s7;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28759.inp" -scrdir="/scratch/" chk=000013775-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013775 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000517 0.000102 0.020556 0.004862 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.963098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.4264388234 236 560 236 78 78 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1515999999998 AuxInfo=1/0/N:21,19,22,18,14,17,15,12,20,16,11,13,7,10,9,8,5,6,3,4,1,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:30O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;s7;s7;s8s11;s11;s13;s9s15;s12;s14s16;s12;s10s17;s19;s20s21;s7;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274496 0.000000 6.263347 7.175808 0.000000 4.784331 6.306726 2.286235 0.000000 10.101098 8.503530 9.791522 10.940157 0.000000 8.700153 7.502110 7.763626 8.960405 2.280969 0.000000 4.218807 2.602846 6.408616 6.419463 6.101501 5.107336 0.000000 1.284327 1.316606 6.060331 5.024270 8.892681 7.587541 2.940049 0.000000 5.014213 6.105729 1.293215 1.291308 9.821495 7.840454 5.708690 4.920316 0.000000 8.900008 7.412400 8.582237 9.667021 1.288646 1.290763 4.977836 7.708114 8.564583 0.000000 3.706562 2.877588 5.051747 5.070877 6.734810 5.336161 1.380983 2.555871 4.327899 5.510471 0.000000 5.613560 3.836284 7.225121 7.566345 4.808046 4.172386 1.419520 4.337597 6.714071 3.782181 2.532268 0.000000 2.376913 2.394762 4.791586 4.180468 8.114244 6.616069 2.460447 1.466581 3.772693 6.875471 1.450586 3.820179 0.000000 4.830885 4.302397 4.166219 4.806196 6.375924 4.755721 2.471884 3.826488 3.777274 5.134233 1.435132 3.068621 2.455095 0.000000 2.724376 3.638711 3.633336 2.769768 8.969804 7.244701 3.752992 2.441719 2.480456 7.697470 2.497647 5.021677 1.411169 2.832927 0.000000 4.122228 4.810789 2.368947 2.375180 8.655154 6.788722 4.232905 3.733045 1.475785 7.386241 2.852144 5.263156 2.422888 2.431775 1.398202 0.000000 6.505541 4.975639 7.127661 7.800149 3.640753 2.756506 2.493408 5.277639 6.817677 2.484834 3.144276 1.416463 4.517726 3.147218 5.507859 5.461615 0.000000 5.006221 5.088122 2.773424 3.659173 7.423485 5.590628 3.742979 4.286750 2.501889 6.181294 2.472153 4.458645 2.822152 1.393336 2.455652 1.420437 4.438622 0.000000 6.355242 4.286148 8.492595 8.761861 5.014263 5.006825 2.429534 5.093217 7.955340 4.276854 3.711311 1.423730 4.859397 4.344550 6.146904 6.496627 2.451891 5.729199 0.000000 7.850693 6.173969 8.308826 9.142487 2.382102 2.384352 3.753018 6.609081 8.109953 1.490432 4.525241 2.427307 5.911391 4.431096 6.906363 6.794729 1.408330 5.676699 2.786484 0.000000 7.736140 5.651511 9.502008 9.974484 4.184384 4.798301 3.730902 6.474830 9.085751 3.779750 4.946794 2.460588 6.185174 5.353885 7.430330 7.652691 2.835969 6.735294 1.408910 2.414280 0.000000 8.422429 6.495165 9.436407 10.164579 2.774917 3.652771 4.271602 7.154753 9.172907 2.498103 5.299523 2.854650 6.653088 5.409025 7.780524 7.801590 2.478031 6.730999 2.451069 1.409918 1.411188 0.000000 3.702553 1.727967 7.012429 6.703581 6.859855 6.004376 1.041457 2.450179 6.167359 5.796733 2.021315 2.120595 2.537012 3.346136 3.942457 4.715456 3.349840 4.489457 2.657228 4.499507 4.034303 4.811001 0.000000 5.816000 4.992209 4.808409 5.765052 5.467895 3.959559 2.720993 4.726517 4.646468 4.270608 2.185088 2.779385 3.449763 1.091454 3.923547 3.417317 2.547500 2.146398 3.995186 3.648221 4.779301 4.655003 3.728182 0.000000 2.361874 3.937516 3.985146 2.450505 10.006721 8.266198 4.632348 2.628516 2.703263 8.732572 3.484926 5.967665 2.174401 3.925985 1.093066 2.171738 6.521211 3.449135 7.026759 7.926821 8.351638 8.769821 4.638634 5.016483 0.000000 6.356166 5.162118 6.379719 7.149563 3.937699 2.386229 2.794262 5.214324 6.137222 2.658619 2.991882 2.206733 4.279812 2.721549 5.066042 4.868791 1.092176 3.830430 3.460085 2.158145 3.925591 3.446753 3.720253 2.203886 6.084405 0.000000 6.064288 6.166492 2.429126 3.981130 7.471028 5.581015 4.639975 5.378331 2.699501 6.282666 3.467664 5.144175 3.914702 2.171974 3.433767 2.173649 4.902217 1.093133 6.399944 5.989487 7.265300 7.102539 5.466996 2.490022 4.336619 4.224698 0.000000 6.022286 3.854091 8.803506 8.846747 6.087471 6.077328 2.631274 4.816617 8.153915 5.372355 3.919300 2.179968 4.835196 4.773378 6.171846 6.696269 3.440997 6.103479 1.095519 3.881985 2.175899 3.442203 2.474375 4.605827 6.948887 4.368972 6.865934 0.000000 8.410993 6.235276 10.477192 10.889887 4.851458 5.773517 4.596687 7.177567 10.034341 4.666493 5.859357 3.447623 7.024301 6.337694 8.306678 8.595061 3.930020 7.715291 2.168352 3.411919 1.094112 2.172721 4.736985 5.782940 9.188074 5.019476 8.255999 2.498057 0.000000 9.506581 7.557654 10.348548 11.179972 2.436153 3.979517 5.363885 8.241713 10.154652 2.698972 6.373486 3.946587 7.737874 6.403467 8.845254 8.812278 3.455776 7.689014 3.453873 2.171985 2.199143 1.092392 5.887269 5.580996 9.844368 4.325787 7.977569 4.362454 2.539337 0.000000 C12H8N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1515999999998 AuxInfo=1/0/N:21,19,22,18,14,17,15,12,20,16,11,13,7,10,9,8,5,6,3,4,1,2/E:(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:30O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s6;s7;s7;s8s11;s11;s13;s9s15;s12;s14s16;s12;s10s17;s19;s20s21;s7;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4335222 0.1440078 0.1129429 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= 11026 NPrTT= 58456 LenC2= 9123 LenP2D= 29514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.25D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1130.12021455724 -1130.25669923654 -0.136484679305 -1124.68349521515 5.573204021394 -1128.25483607990 -3.571340864754 -1128.01752425680 0.237311823100 -1130.70086644493 -2.683342188130 -1127.79749465062 2.903371794308 -1130.39049653582 -2.593001885196 -1130.63336731613 -0.242870780314 -1130.79145996152 -0.158092645383 -1130.81444124694 -0.022981285420 -1130.82531401979 -0.010872772849 -1130.83668004049 -0.011366020705 -1130.83719595248 -0.000515911986 -1130.83723720114 -0.000041248662 -1130.83725929187 -0.000022090733 -1130.83720279231 0.000056499562 -1130.83718698691 0.000015805399 -1130.83720348716 -0.000016500244 -1130.83720477834 -0.000001291186 -1130.83720485138 -0.000000073041 -1130.83720486149 -0.000000010107 -1130.83720491003 -0.000000048538 -1130.83720491431 -0.000000004281 -1130.83720491453 -0.000000000221 -1130.83720491456 -0.000000000035 -1130.83720491459 -0.000000000030 -1130.83720491 27 1.126022099028e+03 -5.968479649098e+03 2.049193906332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727652. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 1.61D+03 2.55D+01. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 1.58D+03 8.82D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 2.80D+00 1.12D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 3.20D-03 4.16D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 87 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 9.37D-07 6.47D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 29 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 1.03D-10 1.70D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 3.23D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 479 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.066 16.155 231.132 -22.467 -2.035 89.009 829.747 39.206 594.564 -103.110 6.449 170.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2299.800S 2017-04-20T17:34:13.000+02:00 -18.83032 -18.82968 -18.82388 -18.82354 -18.81348 -18.81327 -14.24169 -14.23424 -14.22558 -14.08720 -10.03266 -10.01502 -10.01267 -10.00567 -10.00032 -9.97582 -9.97253 -9.96826 -9.96654 -9.96638 -9.96407 -9.96355 -1.13732 -1.13344 -1.12295 -0.98246 -0.97854 -0.96790 -0.93730 -0.85843 -0.84037 -0.79375 -0.77298 -0.75653 -0.73620 -0.68804 -0.68246 -0.66423 -0.62440 -0.60348 -0.57915 -0.56980 -0.54055 -0.52705 -0.51614 -0.50310 -0.49859 -0.49507 -0.49181 -0.48764 -0.48327 -0.48006 -0.47760 -0.45930 -0.45048 -0.44892 -0.43909 -0.43427 -0.42089 -0.41264 -0.38752 -0.38562 -0.37840 -0.36930 -0.34606 -0.29995 -0.29728 -0.29459 -0.29187 -0.28896 -0.28647 -0.27998 -0.27930 -0.27193 -0.26940 -0.26130 -0.25205 -0.23854 -0.16772 -0.16186 -0.15257 -0.09717 -0.08364 -0.07713 -0.05550 0.01543 0.02729 0.03839 0.05346 0.05487 0.05825 0.07552 0.08926 0.09779 0.10447 0.11562 0.12063 0.12140 0.12453 0.13014 0.13457 0.14131 0.14588 0.16792 0.17508 0.18468 0.18522 0.19909 0.20639 0.21200 0.22564 0.23050 0.23376 0.24612 0.25463 0.26359 0.27172 0.27653 0.28279 0.28666 0.29165 0.29553 0.30579 0.31315 0.31512 0.32047 0.32499 0.33293 0.33838 0.34476 0.34768 0.35199 0.35515 0.36173 0.36732 0.37052 0.38330 0.39913 0.41225 0.41747 0.44501 0.44717 0.45065 0.46298 0.47043 0.47882 0.48776 0.50400 0.51080 0.51555 0.52357 0.53100 0.53703 0.54317 0.55012 0.55762 0.56601 0.57314 0.58752 0.59225 0.60092 0.60491 0.61395 0.64366 0.64594 0.65608 0.65907 0.66620 0.67173 0.67512 0.68135 0.71418 0.72041 0.72937 0.77868 0.78835 0.79093 0.80033 0.82297 0.83634 0.85305 0.87705 0.87933 0.88648 0.90823 0.91882 0.92624 0.93109 0.95721 0.98099 0.99272 1.03475 1.04351 1.05934 1.06369 1.11588 1.12859 1.18184 1.20727 1.22001 1.27325 1.30290 1.32549 1.34548 1.37377 1.41301 1.42415 1.48720 1.52692 1.54012 1.55854 1.70909 1.72171 1.75650 22.19858 22.26118 22.49687 22.50336 22.51165 22.52930 22.58648 22.60202 22.63913 22.65367 22.71820 22.72046 31.31059 31.32103 31.33766 31.49465 41.42474 41.42653 41.43605 41.52034 41.53066 41.55116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H -0.175072 -0.255699 -0.202687 -0.198674 -0.191574 -0.199197 -0.481769 0.026572 0.018240 0.021313 0.349575 0.485026 0.224515 -0.302288 -0.498888 0.449611 -0.502365 -0.405404 -0.429856 0.392583 -0.158070 -0.377805 0.357912 0.285114 0.338402 0.325213 0.298458 0.262028 0.249239 0.295545 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 18 19 20 21 22 O O O O O O N N N N C C C C C C C C C C C C -0.175072 -0.255699 -0.202687 -0.198674 -0.191574 -0.199197 -0.123857 0.026572 0.018240 0.021313 0.349575 0.485026 0.224515 -0.017175 -0.160485 0.449611 -0.177152 -0.106946 -0.167828 0.392583 0.091170 -0.082259 0.00000 1.95433968e+00 1.41339365e+00 -1.18701295e+00 3.56065624e+02 1.61553427e+01 2.31132348e+02 -2.24672334e+01 -2.03498511e+00 8.90088135e+01 -6.1273 0.0005 0.0007 0.0008 1.5391 4.4375 24.7714 33.5894 45.4676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7707 33.5785 45.4650 56.5729 62.2437 77.7545 115.7888 155.9447 162.2871 174.3165 180.2921 219.4201 243.7808 300.0626 315.8821 336.5882 375.2285 383.0308 424.3899 430.4819 440.7366 494.5315 505.0866 514.5809 529.9206 551.1300 616.1906 648.1008 651.7628 661.0367 675.5582 687.1254 704.3780 706.5525 724.9092 751.4015 767.7823 807.7157 819.3658 835.7846 843.9713 880.6079 929.5476 934.1974 948.4301 967.0650 986.8244 997.9339 1004.0761 1051.9947 1086.6510 1089.2540 1106.9613 1148.3963 1161.1731 1178.0954 1205.1365 1211.1201 1233.3270 1252.0349 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