Gaussian 09 GINC-KIMIK2161 CBGUSER 000112288 EM64L-G09RevD.01 9-Aug-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,9,4,6,5,8,11,7,3,2,1/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s6;s2;s2;s7;s1s8;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25872.inp" -scrdir="/scratch/" chk=000112288.chk nprocshared=12 mem=21GB #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 000112288 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 34 5 8 9 7 32 33 5 6 13 14 15 16 7 17 18 10 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 1.4218 0.9725 1.4581 1.464 1.4639 1.4634 1.0192 1.0192 1.5285 1.5338 1.0955 1.0937 1.0978 1.0937 1.5378 1.0979 1.0983 1.5284 1.0966 1.5178 1.0985 1.0953 1.5166 1.0932 1.0969 1.094 1.0964 1.0956 1.0948 1.0919 1.0945 1.0956 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 5 5 8 7 7 32 5 5 5 6 6 13 2 2 2 4 4 15 4 4 4 7 7 17 3 3 3 6 6 10 2 2 2 11 11 20 2 2 2 12 12 22 7 7 7 24 24 25 1 1 1 8 8 27 9 9 9 29 29 30 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 34 8 9 9 32 33 33 6 13 14 13 14 14 4 15 16 15 16 16 7 17 18 17 18 18 6 10 19 10 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 107.6274 110.6138 110.6226 110.2816 109.719 109.6314 106.4014 111.0745 109.1048 112.0944 110.5679 105.9211 108.0117 110.3272 111.4669 111.6003 110.1816 105.4078 107.6567 113.0924 109.4416 108.6556 109.9151 108.9573 106.5598 110.8804 109.594 107.8578 110.6071 109.1801 108.6495 111.5604 111.5729 111.9421 109.8311 105.4153 106.2117 110.1453 111.3061 112.3259 104.7227 110.0197 108.0313 111.6462 110.7804 111.6289 106.4568 108.3915 107.7134 109.4005 107.9632 105.5231 111.3642 113.7404 108.5451 112.6684 112.1355 109.3843 109.2429 106.0697 107.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 34 34 34 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 32 32 32 33 33 33 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 17 17 17 18 18 18 3 3 3 6 6 6 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 27 28 4 15 16 4 15 16 11 20 21 11 20 21 12 22 23 12 22 23 6 10 19 6 10 19 2 15 16 2 15 16 2 15 16 7 17 18 7 17 18 7 17 18 3 10 19 3 10 19 3 10 19 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 60.1719 -178.483 -62.5666 -177.4988 59.7487 -60.6649 60.004 -62.7485 176.8379 59.2337 -64.0287 177.0935 -178.0702 58.6673 -60.2105 -179.9978 -64.2994 56.9878 57.3114 173.0097 -65.7031 176.7741 -60.8385 57.2801 60.2665 -177.3461 -59.2275 179.1392 -57.3592 58.5215 57.0037 -179.4947 -63.6139 -62.5855 60.9161 176.7968 176.9891 -60.11 55.8779 -61.7298 61.1712 177.1591 55.0445 177.9454 -66.0667 -175.5426 62.6613 -56.8445 61.8196 -59.9766 -179.4824 -54.6022 -176.3984 64.0958 170.493 52.03 -68.0057 -66.9568 174.5802 54.5444 52.8681 -65.5948 174.3694 178.4947 59.2292 -63.8046 -57.2579 -176.5233 60.4429 56.7776 -62.4878 174.4784 -77.0786 46.6651 165.2139 163.1486 -73.1077 45.4411 47.2761 171.0198 -70.4314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6247 LenP2D= 20525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.19D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00241 0.00313 0.00327 0.00372 0.00455 0.00547 0.00714 0.00843 0.01006 0.01351 0.02460 0.02757 0.03435 0.03584 0.04252 0.04319 0.04409 0.04669 0.04760 0.04784 0.04944 0.05477 0.05546 0.05600 0.05607 0.05630 0.05668 0.05712 0.05742 0.05806 0.05884 0.08304 0.08568 0.09253 0.09566 0.09608 0.11700 0.12168 0.12399 0.12823 0.12971 0.13052 0.13746 0.15751 0.15966 0.15991 0.16010 0.16013 0.16022 0.16069 0.16143 0.16404 0.16667 0.18365 0.19460 0.20107 0.21118 0.21859 0.22479 0.23123 0.24601 0.26755 0.29053 0.29208 0.29608 0.30219 0.30875 0.31801 0.33243 0.33622 0.33872 0.33926 0.33954 0.34016 0.34088 0.34115 0.34179 0.34185 0.34219 0.34296 0.34348 0.34383 0.34413 0.34490 0.34587 0.34661 0.34719 0.36400 0.37885 0.39686 0.41444 0.42338 0.44487 0.45225 0.52909 RFO step: Lambda=-1.86315493D-08. 1 2 0.00097009 0.00000047 0.00000033 0.00000012 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 R32 R33 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.78431 1.87253 2.80875 2.79820 2.80906 2.80151 1.93859 1.93895 2.91759 2.91857 2.08973 2.09644 2.11783 2.09222 2.92593 2.09453 2.10208 2.91487 2.11821 2.91633 2.12024 2.08681 2.91097 2.08915 2.11618 2.08610 2.09235 2.08821 2.07991 2.09900 2.08840 2.08593 2.09044 1.89839 1.97825 1.97670 1.98623 1.98884 1.98806 1.95196 1.95763 1.88419 1.91580 1.93620 1.90885 1.85844 1.97367 1.94361 1.88907 1.90913 1.89069 1.85288 1.99427 1.93160 1.89899 1.88497 1.89190 1.85684 1.89188 1.89291 1.96382 1.96334 1.87289 1.88033 1.94725 1.95521 1.91203 1.90825 1.88027 1.85721 1.97130 1.87737 1.94336 1.89441 1.91626 1.85649 1.94499 1.93503 1.91656 1.87660 1.90329 1.88587 1.95035 1.83310 1.93539 1.91752 1.93320 1.89085 1.95273 1.92102 1.92881 1.88267 1.87760 1.89936 1.06242 3.14062 -1.10371 -2.59493 1.53018 -0.50017 1.39138 -0.76669 -2.79704 1.44837 -0.69757 -2.75433 -2.54264 1.59460 -0.46215 -2.68866 -0.59861 1.42900 1.30159 -2.89155 -0.86393 -3.03956 -0.90307 1.17523 0.97548 3.11197 -1.09291 -3.11264 -0.93572 1.07671 1.03215 -3.07411 -1.06168 -0.98686 1.19006 -3.08069 3.06094 -1.09004 0.94424 -1.11363 1.01858 3.05285 0.93119 3.06340 -1.18551 -3.02951 1.16068 -0.90435 1.09617 -0.99683 -3.06186 -0.90889 -3.00189 1.21627 3.10455 1.01493 -1.06778 -1.08623 3.10733 1.02462 0.97442 -1.11520 3.08527 -3.13513 1.12058 -0.96777 -0.96262 -2.99010 1.20474 1.04881 -0.97866 -3.06701 -1.06949 1.02347 3.12187 3.13348 -1.05675 1.04165 1.11083 -3.07939 -0.98099 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00010 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0.00001 0.00024 0.00021 0.00019 0.00030 0.00027 0.00024 0.00033 0.00030 0.00028 0.00101 0.00095 0.00099 0.00103 0.00097 0.00101 0.00095 0.00090 0.00093 2.78423 1.87254 2.80880 2.79827 2.80908 2.80135 1.93855 1.93891 2.91756 2.91858 2.08974 2.09643 2.11786 2.09220 2.92598 2.09450 2.10209 2.91491 2.11823 2.91632 2.12031 2.08680 2.91098 2.08914 2.11618 2.08609 2.09236 2.08821 2.07992 2.09900 2.08839 2.08593 2.09043 1.89840 1.97819 1.97663 1.98611 1.98898 1.98823 1.95213 1.95756 1.88426 1.91582 1.93619 1.90883 1.85845 1.97374 1.94365 1.88903 1.90913 1.89062 1.85286 1.99426 1.93163 1.89900 1.88490 1.89190 1.85688 1.89189 1.89298 1.96383 1.96333 1.87284 1.88030 1.94732 1.95519 1.91191 1.90827 1.88030 1.85721 1.97124 1.87736 1.94332 1.89444 1.91631 1.85652 1.94497 1.93503 1.91660 1.87662 1.90330 1.88582 1.95034 1.83309 1.93538 1.91760 1.93316 1.89085 1.95266 1.92106 1.92880 1.88264 1.87766 1.89938 1.06185 3.14013 -1.10422 -2.59517 1.52985 -0.50048 1.39144 -0.76672 -2.79705 1.44788 -0.69813 -2.75481 -2.54340 1.59376 -0.46291 -2.68888 -0.59883 1.42879 1.30164 -2.89150 -0.86387 -3.03905 -0.90253 1.17579 0.97546 3.11199 -1.09289 -3.11308 -0.93605 1.07632 1.03172 -3.07444 -1.06207 -0.98735 1.18968 -3.08114 3.06017 -1.09089 0.94346 -1.11436 1.01776 3.05211 0.93045 3.06258 -1.18626 -3.02957 1.16053 -0.90442 1.09613 -0.99696 -3.06191 -0.90895 -3.00204 1.21620 3.10457 1.01493 -1.06774 -1.08616 3.10739 1.02472 0.97440 -1.11524 3.08528 -3.13489 1.12079 -0.96758 -0.96233 -2.98983 1.20498 1.04914 -0.97836 -3.06673 -1.06848 1.02443 3.12286 3.13451 -1.05577 1.04266 1.11179 -3.07850 -0.98006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.003837 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.942943e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 34 5 8 9 7 32 33 5 6 13 14 15 16 7 17 18 10 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 1.4734 0.9909 1.4863 1.4807 1.4865 1.4825 1.0259 1.026 1.5439 1.5444 1.1058 1.1094 1.1207 1.1072 1.5483 1.1084 1.1124 1.5425 1.1209 1.5433 1.122 1.1043 1.5404 1.1055 1.1198 1.1039 1.1072 1.105 1.1006 1.1107 1.1051 1.1038 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 5 5 8 7 7 32 5 5 5 6 6 13 2 2 2 4 4 15 4 4 4 7 7 17 3 3 3 6 6 10 2 2 2 11 11 20 2 2 2 12 12 22 7 7 7 24 24 25 1 1 1 8 8 27 9 9 9 29 29 30 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 34 8 9 9 32 33 33 6 13 14 13 14 14 4 15 16 15 16 16 7 17 18 17 18 18 6 10 19 10 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 108.77 113.3453 113.2566 113.8027 113.9522 113.9077 111.8391 112.1639 107.956 109.7673 110.9362 109.3691 106.4808 113.0827 111.3606 108.2355 109.3853 108.3283 106.162 114.2635 110.6724 108.8042 108.0008 108.3977 106.3892 108.3966 108.4558 112.5186 112.4913 107.3089 107.7348 111.569 112.025 109.5513 109.3347 107.7314 106.4101 112.947 107.5655 111.3462 108.5415 109.7935 106.3692 111.4396 110.8693 109.8107 107.5211 109.0503 108.0526 111.7468 105.0289 110.89 109.8658 110.7641 108.3378 111.8834 110.0666 110.5128 107.8689 107.5784 108.8253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 34 34 34 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 32 32 32 33 33 33 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 17 17 17 18 18 18 3 3 3 6 6 6 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 27 28 4 15 16 4 15 16 11 20 21 11 20 21 12 22 23 12 22 23 6 10 19 6 10 19 2 15 16 2 15 16 2 15 16 7 17 18 7 17 18 7 17 18 3 10 19 3 10 19 3 10 19 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 60.8719 179.9442 -63.238 -148.6786 87.6728 -28.6576 79.7203 -43.9283 -160.2588 82.9853 -39.9681 -157.8116 -145.6826 91.364 -26.4795 -154.049 -34.298 81.8758 74.5755 -165.6735 -49.4997 -174.154 -51.742 67.3358 55.8911 178.303 -62.6192 -178.3413 -53.6128 61.6908 59.1378 -176.1336 -60.83 -56.5429 68.1856 -176.5107 175.3792 -62.4545 54.1008 -63.806 58.3603 174.9156 53.3534 175.5197 -67.925 -173.578 66.5019 -51.8154 62.8059 -57.1142 -175.4315 -52.0754 -171.9955 69.6872 177.8777 58.1512 -61.1795 -62.2365 178.037 58.7063 55.83 -63.8965 176.7728 -179.6297 64.2046 -55.4491 -55.1543 -171.3199 69.0263 60.0925 -56.0731 -175.7269 -61.2771 58.6407 178.8701 179.5349 -60.5472 59.6822 63.6459 -176.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,9,4,6,5,8,11,7,3,2,1/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s6;s2;s2;s7;s1s8;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700495 0.000000 8.884172 6.248832 0.000000 5.639101 2.451698 3.845509 0.000000 4.188063 1.458091 4.993415 1.528517 0.000000 6.496023 3.810704 2.472016 1.533807 2.524870 0.000000 7.959866 5.013736 1.463435 2.562772 3.909342 1.537842 0.000000 2.399745 1.463967 7.395958 3.758811 2.402555 4.926708 6.276061 0.000000 4.801484 1.463860 6.537223 2.870764 2.402595 4.284485 5.239967 2.402455 0.000000 8.284740 5.347365 2.444927 3.058014 4.468577 2.520974 1.528362 6.671509 5.678995 0.000000 1.421750 2.465786 7.597623 4.269610 2.882861 5.184415 6.608196 1.517822 3.761534 6.880300 0.000000 5.002241 2.443789 7.968286 4.256930 3.744885 5.734809 6.616982 2.831828 1.516584 6.876336 4.220727 0.000000 5.808750 2.669956 4.198387 1.095479 2.152331 2.175602 2.835200 4.022787 3.205293 2.737206 4.390582 4.349269 0.000000 6.258923 2.757805 4.039761 1.093729 2.188660 2.114041 2.709506 4.126396 2.578135 3.342608 4.944047 3.957260 1.771238 0.000000 4.350292 2.121957 5.073012 2.167778 1.097775 2.750421 4.176797 2.674432 2.698442 5.046840 3.263083 4.094354 3.065958 2.539605 0.000000 3.852394 2.120436 5.065936 2.102567 1.093675 2.684018 4.132465 2.681839 3.367484 4.543236 2.533932 4.559291 2.440334 3.040956 1.769056 0.000000 6.250250 4.101965 2.742921 2.163117 2.762504 1.097939 2.172716 5.045077 4.886158 2.763260 4.972542 6.282496 2.513358 3.031739 3.086833 2.462302 0.000000 6.559849 4.075323 2.672311 2.153233 2.716604 1.098255 2.160665 5.024541 4.427269 3.465347 5.364543 5.938730 3.069097 2.464926 2.482024 2.987122 1.760394 0.000000 8.354550 5.120840 2.080463 2.777302 4.178288 2.162287 1.096571 6.446664 5.033195 2.147143 7.011827 6.368119 3.149656 2.469231 4.349650 4.652812 3.072275 2.509211 0.000000 2.636246 2.128983 7.551582 4.131182 2.712058 5.140417 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13228 0.85955 0.94389 0.89069 1.10410 1.31443 1.04939 0.35838 0.51414 0.25647 1.15940 0.83081 0.83437 0.75730 0.90530 0.90857 1.21082 0.03496 0.03302 0.36721 1.15942 0.83094 0.84476 0.81330 0.92290 1.15890 0.97567 0.15354 0.48011 0.20780 1.17423 0.81418 0.72329 0.61594 0.86380 0.89844 0.92337 0.06062 0.15879 0.20803 1.17427 0.81413 0.73175 0.62321 0.84140 0.90236 0.91755 0.02951 0.14290 0.19673 1.17427 0.81416 0.72456 0.61205 0.86378 0.89879 0.90973 0.05378 0.17241 0.16696 1.17435 0.81416 0.73275 0.54308 0.83644 0.88253 0.87511 0.04952 0.08085 0.09984 1.17427 0.81411 0.73610 0.60344 0.85713 0.89124 0.91845 0.14000 0.07452 0.17149 1.17427 0.81421 0.73491 0.59127 0.93057 0.81816 0.91372 0.12437 0.05463 0.16976 1.17422 0.81429 0.72886 0.66955 0.92010 0.93122 0.87331 0.22426 0.25681 0.12875 1.17432 0.81418 0.74533 0.59461 0.76402 0.89364 0.96325 0.07131 0.11268 0.23931 1.17420 0.81430 0.72525 0.68424 0.89759 0.90852 0.92468 0.17426 0.21513 0.23440 0.51775 0.24421 0.52284 0.27442 0.52069 0.30339 0.52297 0.25873 0.51591 0.26684 0.51971 0.29803 0.52647 0.28592 0.52086 0.31834 0.51914 0.22064 0.52348 0.25420 0.52074 0.29727 0.51631 0.26215 0.51559 0.28161 0.51199 0.25507 0.51862 0.24236 0.52768 0.27138 0.51798 0.25785 0.51128 0.24983 0.51497 0.26695 0.51164 0.23524 0.51197 0.23958 0.50020 0.16798 -1.6011 -2.2941 -2.7997 3.9578 -84.3322 -81.3448 -74.1271 2.3600 -3.8174 -2.5776 -4.3975 -1.4101 5.8076 2.3600 -3.8174 -2.5776 -71.3260 -7.0383 -4.1585 5.3209 -62.0585 -47.5203 0.0751 10.0176 -5.5913 -14.8511 -3981.7408 -924.5295 -283.0384 58.3395 -20.0282 6.2320 -9.9853 42.7940 -0.9623 -960.3029 -633.0940 -192.3866 -67.9054 -34.7311 15.4536 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 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,9,4,6,5,8,11,7,3,2,1/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s6;s2;s2;s7;s1s8;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.804411 0.000000 9.026226 6.325222 0.000000 5.648799 2.528286 3.863290 0.000000 4.508551 1.486327 5.012307 1.543920 0.000000 6.678949 3.894294 2.458447 1.544441 2.562835 0.000000 7.986981 5.122699 1.482496 2.597688 3.961754 1.548336 0.000000 2.497490 1.480744 7.449895 3.786628 2.479123 4.992493 6.338852 0.000000 4.914935 1.486490 6.839181 3.219458 2.482659 4.566290 5.630791 2.485747 0.000000 8.018732 5.576545 2.454561 3.178568 4.607582 2.569792 1.542481 6.708205 6.265031 0.000000 1.473394 2.500878 7.752946 4.242258 3.224559 5.377566 6.629429 1.543256 3.761084 6.670848 0.000000 5.202597 2.523501 7.996598 4.319500 3.809257 5.790500 6.671987 3.167474 1.540421 7.084271 4.163399 0.000000 5.394118 2.754884 4.262608 1.105836 2.158529 2.197438 2.899515 3.879883 3.647896 2.901517 3.957945 4.451174 0.000000 6.302387 2.764921 4.122705 1.109391 2.184717 2.180033 2.796399 4.207064 2.923936 3.493355 4.867599 3.894651 1.774737 0.000000 5.147360 2.163006 5.032247 2.188218 1.120707 2.759011 4.197691 2.996546 2.656879 5.150273 4.025437 4.169258 3.088148 2.576132 0.000000 3.986262 2.113022 5.173650 2.164380 1.107157 2.801591 4.266486 2.509853 3.395498 4.745098 2.840635 4.624806 2.473808 3.086347 1.781164 0.000000 6.400545 4.230763 2.701533 2.196002 2.844231 1.108375 2.164837 5.070322 5.170416 2.768726 5.218709 6.407913 2.539958 3.105099 3.129956 2.630753 0.000000 7.065756 4.138911 2.621410 2.174905 2.750464 1.112373 2.172991 5.203448 4.600205 3.510262 5.835120 5.968960 3.102191 2.555962 2.474621 3.091470 1.778099 0.000000 8.379043 5.154206 2.174184 2.756355 4.177296 2.164837 1.120911 6.510069 5.374095 2.165416 6.962822 6.308380 3.149978 2.488811 4.343711 4.734907 3.074593 2.541847 0.000000 2.718962 2.167376 7.504200 4.143656 2.640263 5.093918 6.562284 1.121985 3.042376 7.091906 2.187932 3.987728 4.434107 4.656812 2.808880 2.471980 5.069721 5.119703 6.814899 0.000000 2.725200 2.122848 8.384865 4.630658 3.394863 5.930853 7.222901 1.104291 2.530333 7.596611 2.153867 2.757590 4.715134 4.856298 3.792634 3.587164 6.105657 6.096688 7.275553 1.782798 0.000000 5.836423 2.103275 6.105593 2.791769 2.528103 4.025812 4.909604 3.399833 1.105529 5.664400 4.572450 2.162905 3.383722 2.181693 2.573629 3.606014 4.817048 4.001760 4.501525 3.871420 3.607457 0.000000 5.122083 2.162297 7.349812 3.950218 2.950484 5.106130 6.280497 2.701218 1.119833 7.080552 4.190771 2.189797 4.540450 3.711904 2.734188 3.769867 5.669764 4.918165 6.043274 2.893654 2.591461 1.781579 0.000000 7.472373 5.040264 3.428555 2.887479 4.327524 2.859334 2.200609 6.186703 5.713206 1.103918 6.086472 6.347085 2.317307 3.110625 5.041179 4.546159 3.164483 3.888595 2.489117 6.725082 6.996697 5.177607 6.636387 0.000000 9.082828 6.588246 2.702302 4.183568 5.659036 3.531598 2.195906 7.766205 7.170655 1.107222 7.727304 7.911260 3.915778 4.325041 6.153780 5.844999 3.776886 4.346444 2.535573 8.176079 8.621552 6.488380 8.002968 1.783403 0.000000 7.791855 5.818722 2.709852 3.549743 4.771381 2.806935 2.180757 6.767185 6.717829 1.105034 6.548693 7.599285 3.186129 4.141060 5.354782 4.648681 2.547916 3.773765 3.088304 7.072249 7.733991 6.251519 7.493475 1.798905 1.790350 0.000000 2.055073 2.790487 8.077381 4.471904 3.735269 5.751414 6.834733 2.178867 3.881332 6.704694 1.100641 3.907893 3.986943 4.960197 4.654570 3.545937 5.690513 6.329454 7.077890 3.097978 2.457876 4.668918 4.504094 5.969372 7.698111 6.660786 0.000000 2.138166 2.740441 6.983904 3.786446 2.944015 4.711985 5.942028 2.197909 4.187938 5.905299 1.110744 4.816213 3.427080 4.606095 3.826537 2.274759 4.384381 5.261701 6.421836 2.596462 3.087389 4.799540 4.687069 5.416922 6.974808 5.654647 1.792883 0.000000 4.596332 2.826058 8.810877 5.015881 4.273517 6.500587 7.493582 2.922347 2.205274 7.831938 3.805719 1.105135 5.054961 4.772616 4.675045 4.898924 6.984437 6.701669 7.234189 3.765681 2.186214 3.099643 2.576548 7.070291 8.710101 8.239730 3.510454 4.658690 0.000000 5.410595 2.777615 7.764770 4.141051 3.970212 5.658072 6.356349 3.587787 2.181320 6.561919 4.249694 1.103827 4.041397 3.679676 4.546074 4.757411 6.283598 6.018043 5.971324 4.554779 3.349989 2.502199 3.106191 5.715490 7.325057 7.114081 3.767738 4.789296 1.785602 0.000000 6.210160 3.474371 8.513174 5.046901 4.622884 6.439697 7.226340 4.140532 2.188802 7.743398 5.235927 1.106216 5.290787 4.438430 4.795982 5.528774 7.165288 6.501896 6.720723 4.835271 3.639290 2.504454 2.508541 7.034524 8.497240 8.357022 4.996698 5.898056 1.784226 1.797272 0.000000 9.906514 7.194826 1.025859 4.686385 5.940990 3.388021 2.117786 8.361095 7.664986 2.649543 8.610726 8.737222 4.965751 4.843066 6.007338 6.121823 3.626715 3.612251 2.573666 8.472359 9.279692 6.879265 8.226778 3.680339 2.457914 2.964070 8.862041 7.829032 9.588627 8.423886 9.218415 0.000000 9.257542 6.431917 1.026050 4.114428 5.074541 2.681490 2.117422 7.544342 6.823118 3.385315 8.017526 8.077953 4.735117 4.296902 4.865497 5.297644 3.018106 2.395675 2.544877 7.483541 8.453305 6.057857 7.192131 4.268141 3.672276 3.659932 8.431658 7.307064 8.907586 7.974385 8.517803 1.699497 0.000000 0.990899 4.047738 8.989241 5.802341 4.531247 6.674051 8.071467 2.685939 5.166003 8.227818 2.022950 5.675879 5.691835 6.521963 5.003317 3.893926 6.320087 6.944887 8.524255 2.480933 3.033816 6.063181 5.206847 7.799506 9.318163 7.944466 2.884677 2.422593 5.120613 6.006825 6.642115 9.912136 9.140993 0.000000 1.2354642 0.3175727 0.2787009 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= 161 161 161 161 161 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6205 LenP2D= 20299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.15D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -539.751139710520 -539.847568154518 -0.096428443998 -540.088006470048 -0.240438315530 -540.091660199448 -0.003653729400 -540.095130505142 -0.003470305694 -540.095165849706 -0.000035344563 -540.095171079182 -0.000005229476 -540.095174095783 -0.000003016601 -540.095174229655 -0.000000133872 -540.095174265417 -0.000000035762 -540.095174296034 -0.000000030617 -540.095174297352 -0.000000001318 -540.095174297436 -0.000000000084 -540.095174297442 -0.000000000007 -540.095174297 14 5.382106148472e+02 -2.770046757864e+03 9.355609566950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885453. IVT= 102258 IEndB= 102258 NGot= 2818572288 MDV= 2726932816 LenX= 2726932816 LenY= 2726905479 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.29930334e-01 -9.02552357e-01 -1.10148088e+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 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033898677 0.010669415 0.011779932 0.004582310 0.000326446 0.002191171 -0.006095552 0.010277649 -0.004113891 -0.010577048 0.005339360 -0.008502608 -0.018375936 -0.004549904 0.012382306 -0.001986207 -0.000943598 0.001373853 0.008337862 0.002981820 0.009513333 -0.000641886 0.002759705 0.015322454 0.006368242 -0.012225653 0.017841372 -0.003664117 -0.003672021 0.002649026 -0.011997385 0.003929234 0.000369854 0.008916116 -0.014753807 -0.004943040 0.001975228 -0.000949686 0.005503665 0.001701759 -0.008224355 -0.001338319 -0.000157593 0.002191190 -0.015848247 0.004165602 0.005710470 0.002266612 -0.003957813 0.006338470 0.002681245 0.000671898 0.001543053 -0.008770275 0.008003583 -0.015983977 -0.001518175 0.001558892 0.002737260 -0.017576354 0.001037549 -0.004749305 0.002888656 -0.008449154 0.003276286 0.000518779 -0.001126583 0.000730775 -0.015311321 0.004691396 -0.003944058 0.002233443 -0.007146397 -0.001675166 0.001738005 0.000525794 0.006106984 0.000538109 0.001121104 -0.001544671 0.004020626 -0.015140624 0.001671100 -0.000584035 0.006425647 0.001308345 -0.000600616 -0.000507244 0.003338784 0.004814451 -0.000580764 -0.007067337 -0.001305212 -0.011437726 -0.000181812 0.006229710 0.002534769 0.006827985 -0.011208196 0.005325601 0.002401019 -0.015236313 0.033898677 0.007946001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.115705605421 -540.115732587603 -0.000026982182 -540.115732412333 0.000000175270 -540.115732757192 -0.000000344859 -540.115732762512 -0.000000005320 -540.115732764511 -0.000000002000 -540.115732764547 -0.000000000035 -540.115732764552 -0.000000000006 -540.115732765 8 5.372816427704e+02 -2.736624837351e+03 9.195445223074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885453. IVT= 102258 IEndB= 102258 NGot= 2818572288 MDV= 2726932816 LenX= 2726932816 LenY= 2726905479 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= 13530 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 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 -18.753408 -13.985064 -13.965626 -9.933668 -9.924142 -9.917479 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0.706404 0.741368 0.756548 0.796145 0.843868 0.850712 0.867400 0.893167 0.903638 0.909315 0.918998 0.955380 0.965150 0.968469 0.974778 0.988451 1.001634 1.036219 1.045214 1.056642 1.066742 1.070740 1.085182 1.096382 1.101929 1.116970 1.124521 1.149726 1.160011 1.195994 1.218243 1.245526 1.277269 1.292036 1.326119 1.375346 1.416764 1.491640 1.552374 1.645259 22.477324 22.508845 22.541585 22.580846 22.623699 22.643321 22.651143 22.661598 22.689701 31.488196 31.551854 41.481844 29.119274 22.049544 22.049588 15.959671 15.961497 15.959196 15.957846 15.958461 15.957673 15.957274 15.957065 15.956628 2.540376 1.731639 1.720587 1.426149 1.460502 1.520211 1.510700 1.478836 1.483102 1.429274 1.345652 1.313616 1.291027 1.170417 1.109268 1.070369 1.326757 1.114319 1.184599 1.151051 1.147702 1.199849 1.246706 1.196984 1.194403 1.230119 1.212712 1.211852 1.187367 1.199331 1.415037 1.475489 1.115984 1.843846 2.215807 1.610486 1.714978 1.489768 1.147648 1.166319 1.089940 1.182185 1.200674 1.279406 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5.372816427704D+02 PT2691.900S Wed Aug 9 06:23:14 2017 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 31 32 33 34 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.423308 -0.041773 -0.547344 -0.440686 -0.373820 -0.390482 -0.088632 -0.380739 -0.325851 -0.721382 -0.372646 -0.752552 0.238044 0.202739 0.175918 0.218304 0.217243 0.182266 0.187602 0.160795 0.260216 0.222323 0.181995 0.221538 0.202798 0.232941 0.239021 0.200933 0.224170 0.238885 0.218086 0.253117 0.248455 0.331826 0.00000 -9.91748 -9.91696 -9.91639 -9.88635 -9.88610 -9.88030 -9.87700 -0.91843 -0.83305 -0.79696 -0.70786 -0.68153 -0.66346 -0.63606 -0.59736 -0.56021 -0.54539 -0.50571 -0.50082 -0.45008 -0.43530 -0.42367 -0.42090 -0.41667 -0.39744 -0.39214 -0.38264 -0.37010 -0.35037 -0.34054 -0.33172 -0.32385 -0.32147 -0.31303 -0.31263 -0.30014 -0.29584 -0.29045 -0.27916 -0.27493 -0.26623 -0.21402 -0.17036 -0.15818 0.03988 0.06915 0.07864 0.08449 0.09367 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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 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 -18.75341 -13.98506 -13.96563 -9.93367 -9.92414 -9.91748 -9.91696 -9.91639 -9.88635 -9.88610 -9.88030 -9.87700 -0.91843 -0.83305 -0.79696 -0.70786 -0.68153 -0.66346 -0.63606 -0.59736 -0.56021 -0.54539 -0.50571 -0.50082 -0.45008 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85948 0.94826 0.90789 1.12144 1.17698 1.13149 0.40527 0.39415 0.36165 1.15936 0.83094 0.82395 0.76317 0.89834 0.89774 1.22024 0.05048 0.03769 0.42476 1.15934 0.83114 0.83130 0.79676 0.92415 1.21121 0.93409 0.18221 0.56510 0.16184 1.17429 0.81420 0.72542 0.60966 0.85643 0.90114 0.90142 0.05129 0.17564 0.18644 1.17436 0.81417 0.73141 0.64094 0.82335 0.90020 0.89629 0.02957 0.17812 0.18401 1.17431 0.81419 0.72531 0.61542 0.85761 0.90577 0.88992 0.05377 0.18749 0.14228 1.17442 0.81419 0.73243 0.54788 0.81717 0.89545 0.84949 0.03754 0.12961 0.04984 1.17436 0.81419 0.73617 0.61863 0.84875 0.88410 0.89611 0.13662 0.12539 0.14143 1.17436 0.81425 0.73404 0.61750 0.93200 0.79727 0.89146 0.16190 0.05270 0.15557 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0.201503 0.227270 0.232587 0.188322 0.211637 0.227426 0.205761 0.263345 0.258038 0.329230 0.00000 -7.62004247e-01 -6.14346925e-01 -9.04301212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9368 -1.5615 -2.2985 3.3871 -82.9028 -77.9014 -76.8097 2.2432 -6.5660 -2.6634 -3.6982 1.3032 2.3950 2.2432 -6.5660 -2.6634 -93.6450 13.4105 0.1668 16.2002 -44.4533 -35.5654 -8.5854 1.7197 -9.7250 -22.1225 -3954.3800 -888.7682 -393.0676 63.7473 -106.3109 85.6161 -78.5958 32.3713 -63.5179 -903.2366 -715.5353 -233.3906 -84.6364 -62.3791 11.1645 0 -540.1157328 7.624E-9 1.092E-5 -2.7495063,0.9689059,1.7806004,1.6677649,-4.8816666,-1.9801939 C01 [X(C9H22N2O1)] -0.7620042 -0.6143469 -0.9043012 @ -0.000030146 -0.000012630 0.000007045 -0.000003814 -0.000015086 0.000016386 0.000010856 -0.000037592 -0.000001599 0.000012754 0.000004999 -0.000010457 -0.000018229 -0.000011499 0.000009885 0.000023728 0.000008712 -0.000011418 -0.000036412 0.000020998 -0.000005605 0.000028114 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152.10909999999996 AuxInfo=1/0/N:12,10,9,4,6,5,8,11,7,3,2,1/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s6;s2;s2;s7;s1s8;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000112288 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,9,4,6,5,8,11,7,3,2,1/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s6;s2;s2;s7;s1s8;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13537.inp" -scrdir="/scratch/" chk=000112288-Freq.chk nprocshared=12 mem=21GB #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 000112288 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000062 0.080854 0.029567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.161288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.6829277254 164 376 164 49 49 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 34 34 34 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 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,9,4,6,5,8,11,7,3,2,1/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s6;s2;s2;s7;s1s8;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.804410 0.000000 9.026226 6.325222 0.000000 5.648799 2.528287 3.863290 0.000000 4.508550 1.486327 5.012308 1.543921 0.000000 6.678949 3.894295 2.458447 1.544441 2.562836 0.000000 7.986981 5.122699 1.482495 2.597688 3.961755 1.548336 0.000000 2.497489 1.480743 7.449896 3.786628 2.479123 4.992494 6.338853 0.000000 4.914935 1.486490 6.839181 3.219458 2.482658 4.566290 5.630791 2.485747 0.000000 8.018732 5.576545 2.454561 3.178567 4.607582 2.569792 1.542481 6.708205 6.265030 0.000000 1.473394 2.500877 7.752946 4.242258 3.224559 5.377566 6.629429 1.543256 3.761084 6.670847 0.000000 5.202597 2.523502 7.996599 4.319500 3.809257 5.790501 6.671987 3.167474 1.540422 7.084272 4.163399 0.000000 5.394118 2.754884 4.262609 1.105836 2.158529 2.197438 2.899515 3.879882 3.647895 2.901517 3.957945 4.451174 0.000000 6.302387 2.764921 4.122706 1.109391 2.184717 2.180034 2.796399 4.207064 2.923935 3.493355 4.867599 3.894651 1.774737 0.000000 5.147360 2.163007 5.032248 2.188219 1.120707 2.759012 4.197691 2.996547 2.656879 5.150272 4.025438 4.169259 3.088149 2.576132 0.000000 3.986262 2.113021 5.173650 2.164381 1.107157 2.801592 4.266486 2.509853 3.395497 4.745098 2.840634 4.624806 2.473808 3.086347 1.781165 0.000000 6.400545 4.230763 2.701534 2.196002 2.844232 1.108375 2.164837 5.070323 5.170416 2.768725 5.218709 6.407914 2.539959 3.105100 3.129957 2.630754 0.000000 7.065756 4.138911 2.621411 2.174904 2.750464 1.112373 2.172990 5.203448 4.600204 3.510261 5.835119 5.968960 3.102190 2.555962 2.474621 3.091470 1.778098 0.000000 8.379043 5.154207 2.174183 2.756355 4.177297 2.164837 1.120911 6.510070 5.374095 2.165416 6.962822 6.308381 3.149979 2.488812 4.343712 4.734907 3.074593 2.541846 0.000000 2.718962 2.167376 7.504201 4.143656 2.640263 5.093918 6.562284 1.121986 3.042376 7.091905 2.187933 3.987728 4.434106 4.656812 2.808880 2.471980 5.069721 5.119703 6.814899 0.000000 2.725199 2.122848 8.384866 4.630659 3.394863 5.930854 7.222901 1.104291 2.530334 7.596611 2.153868 2.757590 4.715134 4.856298 3.792634 3.587164 6.105658 6.096688 7.275554 1.782798 0.000000 5.836422 2.103275 6.105594 2.791769 2.528103 4.025812 4.909604 3.399833 1.105528 5.664400 4.572450 2.162905 3.383722 2.181693 2.573628 3.606013 4.817048 4.001759 4.501526 3.871419 3.607457 0.000000 5.122082 2.162298 7.349812 3.950218 2.950484 5.106131 6.280498 2.701218 1.119833 7.080552 4.190771 2.189797 4.540450 3.711904 2.734188 3.769867 5.669764 4.918165 6.043275 2.893654 2.591461 1.781579 0.000000 7.472373 5.040264 3.428555 2.887479 4.327525 2.859333 2.200609 6.186703 5.713206 1.103918 6.086473 6.347086 2.317308 3.110625 5.041180 4.546159 3.164483 3.888594 2.489117 6.725082 6.996698 5.177608 6.636388 0.000000 9.082828 6.588247 2.702302 4.183568 5.659037 3.531597 2.195907 7.766205 7.170654 1.107223 7.727304 7.911261 3.915778 4.325041 6.153780 5.844999 3.776886 4.346444 2.535573 8.176079 8.621553 6.488380 8.002968 1.783403 0.000000 7.791856 5.818723 2.709852 3.549744 4.771382 2.806936 2.180757 6.767186 6.717830 1.105034 6.548693 7.599286 3.186130 4.141061 5.354783 4.648682 2.547916 3.773765 3.088304 7.072250 7.733992 6.251520 7.493476 1.798905 1.790350 0.000000 2.055073 2.790486 8.077382 4.471904 3.735268 5.751415 6.834733 2.178866 3.881332 6.704694 1.100641 3.907893 3.986943 4.960197 4.654570 3.545937 5.690513 6.329453 7.077891 3.097978 2.457875 4.668918 4.504093 5.969372 7.698111 6.660787 0.000000 2.138166 2.740441 6.983905 3.786447 2.944015 4.711986 5.942029 2.197909 4.187937 5.905299 1.110744 4.816213 3.427080 4.606095 3.826538 2.274759 4.384382 5.261700 6.421836 2.596462 3.087389 4.799540 4.687069 5.416923 6.974808 5.654647 1.792883 0.000000 4.596331 2.826058 8.810877 5.015880 4.273516 6.500586 7.493582 2.922347 2.205274 7.831937 3.805719 1.105135 5.054960 4.772615 4.675044 4.898923 6.984437 6.701667 7.234188 3.765681 2.186214 3.099642 2.576548 7.070291 8.710101 8.239730 3.510453 4.658689 0.000000 5.410595 2.777615 7.764770 4.141051 3.970212 5.658073 6.356349 3.587787 2.181320 6.561919 4.249694 1.103828 4.041397 3.679675 4.546075 4.757411 6.283599 6.018043 5.971325 4.554779 3.349990 2.502199 3.106191 5.715491 7.325057 7.114082 3.767738 4.789296 1.785602 0.000000 6.210160 3.474371 8.513174 5.046901 4.622885 6.439697 7.226341 4.140532 2.188802 7.743398 5.235927 1.106215 5.290786 4.438429 4.795982 5.528774 7.165288 6.501895 6.720723 4.835271 3.639290 2.504453 2.508541 7.034524 8.497240 8.357023 4.996698 5.898056 1.784227 1.797272 0.000000 9.906515 7.194827 1.025859 4.686385 5.940991 3.388021 2.117787 8.361096 7.664986 2.649543 8.610726 8.737223 4.965752 4.843067 6.007339 6.121823 3.626715 3.612251 2.573666 8.472359 9.279693 6.879265 8.226778 3.680339 2.457914 2.964070 8.862042 7.829033 9.588627 8.423887 9.218416 0.000000 9.257542 6.431917 1.026050 4.114428 5.074542 2.681490 2.117422 7.544342 6.823118 3.385315 8.017526 8.077954 4.735118 4.296903 4.865497 5.297644 3.018106 2.395675 2.544876 7.483541 8.453306 6.057858 7.192131 4.268141 3.672277 3.659933 8.431659 7.307065 8.907585 7.974386 8.517803 1.699497 0.000000 0.990899 4.047737 8.989242 5.802342 4.531246 6.674052 8.071467 2.685939 5.166002 8.227817 2.022950 5.675879 5.691835 6.521963 5.003318 3.893926 6.320087 6.944887 8.524256 2.480933 3.033815 6.063181 5.206847 7.799506 9.318163 7.944466 2.884677 2.422594 5.120613 6.006825 6.642115 9.912137 9.140993 0.000000 C9H22N2O 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 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,9,4,6,5,8,11,7,3,2,1/rA:34ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s3s6;s2;s2;s7;s1s8;s9;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2354643 0.3175727 0.2787009 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= 6786 NPrTT= 33214 LenC2= 6205 LenP2D= 20299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.15D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -539.791257924342 -539.878428746495 -0.087170822153 -540.107202829439 -0.228774082944 -540.111504979049 -0.004302149609 -540.115723557737 -0.004218578688 -540.115798752352 -0.000075194616 -540.115803550226 -0.000004797873 -540.115633074613 0.000170475612 -540.115633205355 -0.000000130742 -540.115633278765 -0.000000073410 -540.115633315579 -0.000000036814 -540.115633317308 -0.000000001729 -540.115633317431 -0.000000000123 -540.115633317429 0.000000000001 -540.115633317441 -0.000000000012 -540.115633317 15 5.372821052157e+02 -2.736625639972e+03 9.195449737137e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885733. IVT= 102538 IEndB= 102538 NGot= 2818572288 MDV= 2726932536 LenX= 2726932536 LenY= 2726905199 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= 13530 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793006. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.63D-15 1.00D-09 XBig12= 1.02D+02 1.76D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.63D-15 1.00D-09 XBig12= 7.13D+00 3.82D-01. 102 vectors produced by pass 2 Test12= 5.63D-15 1.00D-09 XBig12= 1.91D-02 2.11D-02. 102 vectors produced by pass 3 Test12= 5.63D-15 1.00D-09 XBig12= 2.68D-06 1.44D-04. 38 vectors produced by pass 4 Test12= 5.63D-15 1.00D-09 XBig12= 5.89D-11 6.57D-07. 3 vectors produced by pass 5 Test12= 5.63D-15 1.00D-09 XBig12= 1.70D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 449 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.914 -0.953 111.159 -0.192 2.111 105.503 184.768 1.623 172.232 -1.118 3.981 171.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1154.300S Wed Aug 9 06:25:04 2017 -18.75340 -13.98502 -13.96562 -9.93365 -9.92414 -9.91747 -9.91694 -9.91639 -9.88634 -9.88610 -9.88030 -9.87700 -0.91842 -0.83304 -0.79695 -0.70786 -0.68152 -0.66346 -0.63606 -0.59736 -0.56021 -0.54539 -0.50570 -0.50082 -0.45007 -0.43529 -0.42366 -0.42090 -0.41666 -0.39744 -0.39213 -0.38264 -0.37009 -0.35037 -0.34054 -0.33171 -0.32385 -0.32146 -0.31303 -0.31263 -0.30014 -0.29583 -0.29044 -0.27915 -0.27493 -0.26623 -0.21401 -0.17036 -0.15816 0.03990 0.06915 0.07865 0.08450 0.09368 0.10382 0.10811 0.11428 0.11838 0.12356 0.12900 0.13502 0.13915 0.14528 0.14822 0.15988 0.16210 0.16978 0.17334 0.17930 0.18367 0.18906 0.19468 0.20186 0.20934 0.21132 0.21632 0.21972 0.23070 0.24064 0.24463 0.24806 0.25624 0.27080 0.28136 0.28565 0.29596 0.30425 0.31746 0.32870 0.33279 0.34264 0.36058 0.36662 0.36951 0.38912 0.40063 0.40888 0.43240 0.43532 0.44125 0.45808 0.46139 0.46814 0.48928 0.49480 0.50496 0.51763 0.54199 0.55732 0.60048 0.62615 0.66533 0.70644 0.74139 0.75659 0.79615 0.84392 0.85074 0.86741 0.89318 0.90364 0.90936 0.91901 0.95538 0.96514 0.96848 0.97479 0.98845 1.00164 1.03622 1.04521 1.05665 1.06674 1.07074 1.08518 1.09638 1.10193 1.11697 1.12452 1.14972 1.16001 1.19600 1.21824 1.24554 1.27727 1.29203 1.32613 1.37534 1.41676 1.49165 1.55242 1.64526 22.47733 22.50886 22.54159 22.58085 22.62372 22.64333 22.65114 22.66160 22.68970 31.48820 31.55189 41.48186 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 31 32 33 34 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.439034 -0.106530 -0.597134 -0.395721 -0.372575 -0.366016 -0.048031 -0.375594 -0.331161 -0.707572 -0.318595 -0.674036 0.226279 0.184681 0.184468 0.203691 0.213223 0.175970 0.177546 0.180396 0.224076 0.207772 0.189227 0.219721 0.201489 0.227272 0.232513 0.188287 0.211640 0.227395 0.205758 0.263336 0.258035 0.329223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.109811 -0.106530 -0.075762 0.015240 0.015584 0.023177 0.129514 0.028878 0.065837 -0.059089 0.102204 -0.029243 0.00000 7.54441092e-01 8.00908535e-01 -7.51713893e-01 1.37913665e+02 -9.52917909e-01 1.11158730e+02 -1.91503844e-01 2.11118035e+00 1.05502526e+02 -14.7808 -14.0922 -3.8872 0.0005 0.0006 0.0007 26.9256 30.4933 50.7122 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 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|A|A|A|A|A|A|A|A|A|A|A|A 26.1687 29.0335 50.6125 65.7665 83.6019 89.7142 111.2642 129.8298 178.9580 220.3901 228.9114 247.6463 251.8043 270.3389 282.7576 314.3359 349.0678 386.1375 402.3672 419.2642 460.6048 483.2646 539.0787 613.2629 736.2803 783.0917 792.9339 797.9758 820.0694 863.3832 944.4983 953.0756 965.6033 983.2891 1004.9303 1021.6291 1044.4191 1054.5900 1064.3641 1078.2118 1086.8354 1099.5360 1124.5306 1151.4174 1182.4790 1211.6602 1222.7092 1228.3420 1249.1893 1274.3003 1278.8681 1282.3646 1298.9553 1307.0099 1321.8695 1344.0767 1356.8537 1364.3393 1369.1313 1372.5015 1381.8748 1383.0881 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