Gaussian 09 GINC-KIMIK2075 CBGUSER 000179051 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,11,9,12,7,5,6,8,3,4,2,1/E:(1,2)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;s3s4;s1s2;s2;s4;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17855.inp" -scrdir="/scratch/" chk=000179051.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179051 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 14 12 12 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 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 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 R34 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 8 12 5 6 8 9 5 7 13 6 7 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.5044 1.5059 1.484 1.551 1.5445 1.5619 1.528 1.5455 1.5445 1.1131 1.5569 1.5568 1.549 1.5439 1.0965 1.1013 1.1075 1.1047 1.1044 1.1075 1.1035 1.1082 1.0953 1.0964 1.0949 1.0941 1.0943 1.0943 1.0943 1.0937 1.0996 1.1027 1.1053 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 3 3 8 5 5 5 6 6 8 1 1 1 5 5 7 6 6 6 7 7 10 2 2 2 3 3 14 2 2 2 4 4 16 3 3 3 4 4 18 1 1 1 2 2 20 2 2 2 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 1 31 31 32 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 12 12 6 8 9 8 9 9 5 7 13 7 13 13 7 10 11 10 11 11 3 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 2 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 106.2729 115.2984 113.5881 107.637 102.7538 112.8144 111.2441 110.5605 111.5515 101.5504 116.8743 107.4254 108.3076 112.9326 109.6621 114.2549 107.8112 109.5468 107.9621 109.6849 107.3298 99.5716 113.1895 111.9914 113.2829 111.6328 107.2006 115.5225 107.7809 109.5367 109.1589 109.4105 104.888 115.9785 109.6097 107.1172 109.4583 109.2175 104.8592 105.5531 114.1652 106.6388 111.679 111.5059 107.2558 111.5221 111.3665 111.6681 107.0617 107.5661 107.4151 111.6456 111.3549 111.4388 107.5139 107.4776 107.1777 111.4946 111.6777 111.2974 107.1293 107.3554 107.653 108.0815 114.9712 109.4644 108.2371 107.3861 108.442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 8 12 12 12 3 3 3 12 12 12 3 3 3 8 8 8 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 5 7 13 5 7 13 2 20 21 2 20 21 31 32 33 31 32 33 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 2 14 15 2 14 15 2 14 15 4 18 19 4 18 19 4 18 19 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -37.6374 79.9432 -156.3866 -164.4396 -46.859 76.8113 11.1693 -111.8661 129.8768 138.9915 15.9561 -102.301 -168.2888 70.7002 -51.6237 68.7151 -52.2958 -174.6197 75.9889 -44.5632 -165.8925 -41.514 -162.0661 76.6045 -161.7665 77.6815 -43.6479 -52.7986 69.5482 -176.8675 59.0491 -178.6042 -65.0199 -176.4269 -54.0802 59.5041 19.4915 144.0964 -95.9208 -95.4248 29.18 149.1628 140.6116 -94.7835 25.1993 -61.4279 58.1068 178.1895 59.1592 178.6938 -61.2235 -176.4925 -56.9579 63.1249 48.7613 169.2453 -69.6244 -74.8527 45.6313 166.7617 163.4918 -76.0242 45.1061 -63.2487 61.2911 174.5304 50.5867 175.1265 -71.6342 174.2323 -61.2279 52.0114 24.7463 -96.8632 148.8812 144.7486 23.1391 -91.1166 -98.7597 139.6307 25.3751 -23.5485 -148.1663 97.5547 -143.4663 91.916 -22.363 99.8831 -24.7347 -139.0137 -61.4498 58.7357 178.3535 62.45 -177.3646 -57.7467 -179.3791 -59.1937 60.4242 -171.3169 -51.504 68.8411 62.5266 -177.6605 -57.3154 -54.5214 65.2915 -174.3634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6412 LenP2D= 22414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.52D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00245 0.00255 0.00394 0.00512 0.00556 0.00847 0.00938 0.01419 0.02727 0.03108 0.03530 0.03734 0.03973 0.04328 0.04656 0.04928 0.04987 0.05039 0.05283 0.05428 0.05449 0.05457 0.05509 0.05534 0.05597 0.05677 0.05845 0.06229 0.06269 0.06637 0.06873 0.07366 0.07428 0.07763 0.08050 0.08385 0.08761 0.08929 0.09078 0.09426 0.10316 0.13238 0.14229 0.15677 0.15919 0.15951 0.15972 0.16000 0.16000 0.16000 0.16004 0.16018 0.16036 0.16159 0.16497 0.16916 0.17990 0.19310 0.23725 0.24328 0.25224 0.25603 0.26906 0.27608 0.27639 0.28167 0.28376 0.29022 0.29996 0.31146 0.32282 0.32744 0.32812 0.32871 0.32951 0.33159 0.33197 0.33329 0.33452 0.33518 0.33585 0.33684 0.34073 0.34088 0.34211 0.34258 0.34277 0.34317 0.34325 0.34364 0.34582 0.35072 RFO step: Lambda=-5.01925278D-07. 1 2 3 0.00157351 0.00000317 0.00000000 0.00001624 0.00001595 0.00001595 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 R34 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 A62 A63 A64 A65 A66 A67 A68 A69 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.79930 2.80078 2.75182 2.94372 2.95009 2.95837 2.91057 2.91809 2.94885 2.09493 2.97616 2.97018 2.93912 2.94121 2.08840 2.08833 2.09815 2.09697 2.09573 2.09746 2.10464 2.10139 2.09123 2.09044 2.09244 2.09100 2.09271 2.09220 2.09237 2.09227 2.08238 2.09278 2.11437 2.09150 1.91444 2.12133 2.10209 1.86611 1.76972 1.98683 1.95837 1.91977 1.95770 1.74806 2.03400 1.90900 1.90749 1.96767 1.89622 1.95656 1.88920 1.92820 1.89499 1.92616 1.86576 1.74672 1.96158 1.94111 1.97809 1.92601 1.90654 2.04560 1.85800 1.91037 1.89291 1.89431 1.85325 2.01189 1.91628 1.86312 1.90276 1.91028 1.85273 1.82046 1.97849 1.93424 1.93239 1.93547 1.86427 1.93995 1.93516 1.94306 1.88371 1.87696 1.88240 1.93808 1.93712 1.93629 1.88410 1.88403 1.88198 1.92682 1.92862 1.96527 1.88004 1.87926 1.88087 1.91782 2.01272 1.91253 1.87003 1.87249 1.87275 -0.60369 1.45031 -2.67433 3.09069 -1.13849 1.02006 0.12059 -1.98284 2.20434 2.71647 0.61304 -1.48297 -2.82654 1.34146 -0.77323 0.92571 -1.18948 2.97902 1.28815 -0.81594 -2.95978 -0.76551 -2.86960 1.26975 -2.87134 1.30774 -0.83609 -0.94055 1.18059 -3.10654 0.98494 3.10607 -1.18106 -3.10599 -0.98485 1.01121 0.40899 2.54300 -1.67393 -1.57658 0.55743 2.62369 2.53522 -1.61395 0.45230 -1.11390 0.98144 3.07720 0.97976 3.07510 -1.11233 -3.11078 -1.01544 1.08032 0.83481 2.92695 -1.21172 -1.31075 0.78140 2.92591 2.86184 -1.32921 0.81530 -1.02975 1.12694 3.12799 0.93478 3.09148 -1.19066 3.08833 -1.03817 0.96288 0.50289 -1.59998 2.67698 2.59252 0.48965 -1.51657 -1.65329 2.52703 0.52080 -0.48268 -2.64650 1.61716 -2.56893 1.55044 -0.46909 1.67465 -0.48917 -2.50870 -1.06942 1.02647 3.11851 1.05847 -3.12882 -1.03678 3.13645 -1.05084 1.04120 -3.08060 -1.00262 1.10165 1.02893 3.10690 -1.07202 -1.02874 1.04923 -3.12969 0.00004 0.00005 0.00005 0.00002 -0.00003 -0.00007 0.00000 0.00000 -0.00011 0.00000 -0.00009 -0.00011 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00010 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00006 -0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00007 0.00002 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00003 0.00005 -0.00004 -0.00006 0.00001 0.00001 -0.00003 -0.00005 0.00000 0.00006 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00009 -0.00006 0.00003 0.00001 0.00006 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 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-0.00056 -0.00049 -0.00026 -0.00067 -0.00050 0.00007 -0.00034 -0.00017 0.00490 0.00465 0.00503 0.00448 0.00423 0.00461 -0.00013 -0.00065 -0.00054 -0.00064 -0.00115 -0.00104 -0.00041 -0.00093 -0.00082 0.00015 -0.00035 -0.00058 0.00054 0.00004 -0.00019 0.00044 -0.00006 -0.00029 0.00049 -0.00015 0.00090 0.00016 -0.00048 0.00056 0.00026 -0.00038 0.00066 -0.00017 -0.00010 -0.00003 -0.00030 -0.00023 -0.00015 -0.00010 -0.00003 0.00004 0.00023 0.00077 0.00069 0.00027 0.00081 0.00073 0.00028 0.00082 0.00074 0.00009 0.00012 0.00011 -0.00024 -0.00020 -0.00022 -0.00010 -0.00006 -0.00008 -0.00043 0.00000 0.00010 -0.00073 -0.00030 -0.00020 -0.00035 0.00008 0.00018 0.00039 -0.00013 0.00022 0.00077 0.00024 0.00060 0.00103 0.00051 0.00086 0.00344 0.00346 0.00330 0.00321 0.00322 0.00307 0.00260 0.00262 0.00246 -0.00148 -0.00164 -0.00109 -0.00165 -0.00181 -0.00126 -0.00130 -0.00145 -0.00091 2.79957 2.80114 2.75208 2.94378 2.94988 2.95798 2.91060 2.91817 2.94842 2.09495 2.97560 2.96976 2.93900 2.94105 2.08837 2.08831 2.09814 2.09694 2.09572 2.09755 2.10432 2.10130 2.09111 2.09033 2.09231 2.09086 2.09257 2.09207 2.09226 2.09208 2.08231 2.09278 2.11443 2.09136 1.91458 2.12131 2.10216 1.86622 1.76986 1.98664 1.95872 1.91959 1.95752 1.74776 2.03410 1.90913 1.90747 1.96784 1.89613 1.95653 1.88897 1.92900 1.89489 1.92566 1.86582 1.74658 1.96198 1.94083 1.97845 1.92581 1.90639 2.04574 1.85781 1.91042 1.89257 1.89474 1.85312 2.01222 1.91676 1.86282 1.90230 1.91027 1.85265 1.82017 1.97772 1.93402 1.93323 1.93550 1.86467 1.93998 1.93537 1.94277 1.88365 1.87698 1.88250 1.93827 1.93722 1.93610 1.88396 1.88414 1.88190 1.92672 1.92875 1.96526 1.87991 1.87902 1.88123 1.91824 2.01203 1.91205 1.87034 1.87263 1.87311 -0.60373 1.45012 -2.67445 3.09029 -1.13905 1.01957 0.12033 -1.98351 2.20384 2.71654 0.61269 -1.48314 -2.82164 1.34610 -0.76821 0.93019 -1.18525 2.98363 1.28802 -0.81660 -2.96032 -0.76614 -2.87076 1.26870 -2.87176 1.30681 -0.83691 -0.94039 1.18024 -3.10711 0.98548 3.10611 -1.18124 -3.10555 -0.98492 1.01091 0.40948 2.54285 -1.67303 -1.57642 0.55695 2.62426 2.53548 -1.61434 0.45297 -1.11407 0.98134 3.07717 0.97946 3.07487 -1.11248 -3.11088 -1.01547 1.08036 0.83504 2.92772 -1.21104 -1.31048 0.78221 2.92664 2.86212 -1.32838 0.81604 -1.02966 1.12706 3.12810 0.93455 3.09127 -1.19088 3.08823 -1.03823 0.96280 0.50246 -1.59998 2.67708 2.59179 0.48935 -1.51677 -1.65364 2.52710 0.52098 -0.48229 -2.64662 1.61738 -2.56816 1.55069 -0.46849 1.67568 -0.48866 -2.50784 -1.06597 1.02993 3.12181 1.06168 -3.12560 -1.03372 3.13905 -1.04822 1.04366 -3.08208 -1.00426 1.10055 1.02727 3.10509 -1.07328 -1.03004 1.04778 -3.13060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000029 0.008687 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036284e-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 R32 R33 R34 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 8 12 5 6 8 9 5 7 13 6 7 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4813 1.4821 1.4562 1.5577 1.5611 1.5655 1.5402 1.5442 1.5605 1.1086 1.5749 1.5718 1.5553 1.5564 1.1051 1.1051 1.1103 1.1097 1.109 1.1099 1.1137 1.112 1.1066 1.1062 1.1073 1.1065 1.1074 1.1071 1.1072 1.1072 1.1019 1.1075 1.1189 1.1068 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 A62 A63 A64 A65 A66 A67 A68 A69 3 3 8 5 5 5 6 6 8 1 1 1 5 5 7 6 6 6 7 7 10 2 2 2 3 3 14 2 2 2 4 4 16 3 3 3 4 4 18 1 1 1 2 2 20 2 2 2 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 1 31 31 32 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 12 12 6 8 9 8 9 9 5 7 13 7 13 13 7 10 11 10 11 11 3 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 2 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 109.6894 121.5434 120.4408 106.9205 101.3978 113.8372 112.2061 109.9948 112.1678 100.1564 116.5394 109.3778 109.2909 112.7393 108.6453 112.1027 108.2433 110.4779 108.575 110.3607 106.9 100.0799 112.3904 111.2172 113.3365 110.352 109.2369 117.2045 106.4556 109.4564 108.4555 108.5358 106.1835 115.2726 109.7948 106.7491 109.0199 109.451 106.1535 104.3047 113.3589 110.8235 110.7178 110.8942 106.815 111.1512 110.8763 111.329 107.9288 107.5416 107.8537 111.0438 110.9889 110.9414 107.9509 107.947 107.8296 110.3987 110.502 112.6017 107.7186 107.6737 107.7657 109.8827 115.3202 109.5801 107.1447 107.286 107.3006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 8 8 12 12 12 3 3 3 12 12 12 3 3 3 8 8 8 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 5 7 13 5 7 13 2 20 21 2 20 21 31 32 33 31 32 33 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 2 14 15 2 14 15 2 14 15 4 18 19 4 18 19 4 18 19 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -34.5892 83.0969 -153.2277 177.0835 -65.2305 58.445 6.9092 -113.6084 126.2995 155.642 35.1244 -84.9678 -161.949 76.8597 -44.303 53.0393 -68.152 170.6853 73.8058 -46.7502 -169.5828 -43.8602 -164.4162 72.7512 -164.5159 74.9281 -47.9045 -53.8893 67.6427 -177.9915 56.4327 177.9646 -67.6695 -177.9599 -56.428 57.9378 23.4335 145.7032 -95.9089 -90.3311 31.9386 150.3265 145.2575 -92.4728 25.9151 -63.8217 56.2326 176.3104 56.1362 176.1904 -63.7317 -178.2346 -58.1804 61.8975 47.831 167.702 -69.4266 -75.1002 44.7707 167.6421 163.9711 -76.1579 46.7134 -59.0004 64.5689 179.2206 53.5592 177.1285 -68.2198 176.948 -59.4827 55.169 28.8134 -91.6722 153.3796 148.5406 28.055 -86.8932 -94.7265 144.7879 29.8397 -27.6555 -151.6331 92.6562 -147.1886 88.8338 -26.877 95.9502 -28.0274 -143.7381 -61.2732 58.8126 178.6776 60.646 -179.2682 -59.4032 179.7055 -60.2087 59.6563 -176.5051 -57.4458 63.1197 58.9531 178.0124 -61.4221 -58.9427 60.1166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 146.12439999999998 AuxInfo=1/0/N:10,11,9,12,7,5,6,8,3,4,2,1/E:(1,2)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;s3s4;s1s2;s2;s4;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.443138 0.000000 1.504447 2.364568 0.000000 3.242882 2.623278 2.629722 0.000000 2.362811 1.551002 1.545453 2.976257 0.000000 3.309009 1.544512 2.929623 1.556893 2.498551 0.000000 2.597975 2.924794 1.544483 1.556784 2.504677 2.615115 0.000000 1.505943 1.561942 2.408512 3.118484 2.432056 2.563870 3.190722 0.000000 3.701028 1.528026 3.761088 3.950497 2.564833 2.525483 4.410764 2.554988 0.000000 4.720090 3.839796 3.838770 1.548989 4.011594 2.509703 2.512023 4.616359 4.943865 0.000000 3.558885 3.489844 3.509277 1.543940 4.156447 2.533010 2.535075 3.369698 4.761553 2.491559 0.000000 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.15950 0.83074 0.83898 0.75899 1.17644 0.88977 0.91637 0.35762 0.02907 0.08917 1.17436 0.81399 0.72687 0.45720 0.86325 0.86799 0.84784 -0.07473 -0.05169 -0.06463 1.17442 0.81405 0.73103 0.58891 0.84930 0.88221 0.83807 0.06717 0.11182 0.12280 1.17437 0.81401 0.72651 0.46993 0.86004 0.85356 0.85423 -0.05243 -0.04548 -0.07362 1.17428 0.81410 0.72276 0.67931 0.92796 0.86525 0.87554 0.24988 0.10269 0.13833 1.17431 0.81403 0.72122 0.67914 0.86687 0.87768 0.91416 0.09692 0.15913 0.28339 1.17429 0.81409 0.72130 0.66878 0.87364 0.89978 0.89138 0.09043 0.21534 0.15921 1.17435 0.81411 0.72900 0.66592 0.93490 0.81580 0.87451 0.26842 0.07070 0.15013 1.17422 0.81423 0.72579 0.71543 0.91485 0.88984 0.92241 0.23555 0.18019 0.24194 1.17426 0.81418 0.72801 0.71097 0.88193 0.91664 0.91372 0.17205 0.24224 0.24134 1.17424 0.81418 0.72587 0.70643 0.92292 0.90832 0.88495 0.23350 0.22780 0.18381 1.17426 0.81427 0.73288 0.70777 0.93699 0.83085 0.91919 0.21610 0.12015 0.21798 0.51753 0.24197 0.51812 0.27090 0.51528 0.25165 0.51644 0.27930 0.51739 0.26806 0.51805 0.25978 0.51474 0.27735 0.51985 0.28229 0.51739 0.25927 0.51574 0.26859 0.51464 0.26223 0.51576 0.26972 0.51736 0.26451 0.51683 0.26556 0.51684 0.26625 0.51684 0.26744 0.51742 0.26783 0.51868 0.26364 0.51483 0.25489 0.51906 0.27422 0.51514 0.25731 1.1189 -0.2280 -0.2199 1.1628 -80.6557 -75.4661 -75.4015 1.4639 1.0925 -0.4914 -3.4813 1.7084 1.7730 1.4639 1.0925 -0.4914 -4.4732 8.1726 6.9272 -1.8018 -4.2214 -1.3349 -4.2235 -0.9495 3.5871 2.4428 -1232.2460 -994.9375 -499.7133 4.0826 -6.9262 -30.3763 9.7280 -8.1879 17.2364 -370.3615 -282.0357 -247.0226 0.1680 -0.1631 -14.6129 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 0 146.12439999999998 AuxInfo=1/0/N:10,11,9,12,7,5,6,8,3,4,2,1/E:(1,2)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;s3s4;s1s2;s2;s4;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407075 0.000000 1.481327 2.377624 0.000000 3.194953 2.676841 2.645688 0.000000 2.320681 1.557748 1.544185 3.033143 0.000000 3.245698 1.561122 2.912862 1.574915 2.505839 0.000000 2.587479 2.966429 1.560463 1.571753 2.532128 2.610282 0.000000 1.482108 1.565504 2.422888 3.173420 2.416865 2.595233 3.255633 0.000000 3.711876 1.540207 3.798602 3.999064 2.595781 2.540408 4.455671 2.577331 0.000000 4.693612 3.913054 3.890136 1.555313 4.118167 2.536335 2.539059 4.679511 5.006068 0.000000 3.477129 3.523333 3.503258 1.556420 4.185191 2.572529 2.568099 3.397361 4.796609 2.499773 0.000000 1.456199 3.760607 2.563553 3.928882 3.734399 4.349256 3.268498 2.550313 5.047911 5.387450 3.699965 0.000000 2.124393 3.384287 1.108591 3.576606 2.221911 3.979201 2.184068 3.340999 4.689749 4.648716 4.402302 2.844740 0.000000 3.328495 2.226974 2.226622 3.149434 1.105134 2.665192 2.704503 3.414011 3.007709 3.834904 4.555600 4.680350 2.718269 0.000000 2.633018 2.212201 2.189231 4.110642 1.105098 3.483740 3.492495 2.760139 2.785200 5.221755 5.157100 4.003076 2.494359 1.802034 0.000000 4.111489 2.156813 3.483948 2.195500 2.751707 1.110292 3.107841 3.522338 2.700962 2.523752 3.442355 5.311968 4.434697 2.468698 3.697855 0.000000 3.850426 2.196023 3.843445 2.196102 3.480879 1.109671 3.508954 2.899250 2.760547 2.991749 2.585200 4.790922 4.942464 3.722760 4.355859 1.775078 0.000000 2.899411 3.881219 2.199338 2.199194 3.497829 3.507187 1.109014 3.809075 5.410863 3.017958 2.579082 3.059092 2.515003 3.763959 4.349247 4.109747 4.243323 0.000000 3.487898 3.556138 2.159918 2.205495 2.796188 3.128413 1.109927 4.155134 4.905729 2.540525 3.442670 4.240688 2.439630 2.540592 3.719777 3.252716 4.124505 1.773913 0.000000 2.178528 2.219192 3.162705 3.113492 3.344564 2.668106 3.575817 1.113730 3.114933 4.590121 2.858924 2.757755 4.133896 4.228405 3.837090 3.728051 2.583000 3.965051 4.581430 0.000000 2.145925 2.220158 3.223307 4.266798 2.981668 3.505819 4.287027 1.112010 2.629879 5.747517 4.454716 3.044147 3.965409 4.018689 2.925073 4.321650 3.697774 4.829618 5.128785 1.787037 0.000000 4.517484 2.197019 4.279340 4.256771 2.897924 2.765371 4.759031 3.544037 1.106630 4.959500 5.278298 5.912006 5.114154 2.893408 3.141748 2.457765 3.065976 5.806406 4.982334 4.068947 3.703858 0.000000 3.840606 2.193227 4.070393 4.848704 2.834655 3.512611 5.039708 2.822447 1.106212 5.952530 5.614701 5.156726 4.794055 3.378721 2.574739 3.705611 3.797824 5.955195 5.484760 3.553205 2.468497 1.789418 0.000000 4.230338 2.199750 4.554107 4.326565 3.555988 2.830362 5.060854 2.859426 1.107273 5.313993 4.835582 5.406261 5.526837 4.004904 3.809441 3.111416 2.593936 5.933723 5.628111 3.026199 2.828455 1.785866 1.789086 0.000000 5.036083 4.016636 3.988912 2.208913 3.952219 2.792890 2.792224 5.052827 4.972012 1.106508 3.484896 5.912643 4.637191 3.385420 5.010879 2.367521 3.451811 3.473691 2.384696 5.172675 6.059444 4.714962 5.878100 5.437094 0.000000 5.380278 4.310953 4.761955 2.208899 4.826573 2.771764 3.519216 5.101651 5.181741 1.107414 2.745546 6.068254 5.619060 4.564475 5.918511 2.685748 2.829938 3.976955 3.624295 4.835793 6.125213 5.085284 6.220476 5.285006 1.790543 0.000000 5.133700 4.794550 4.309239 2.208091 4.841603 3.517426 2.780552 5.358540 6.007569 1.107143 2.740033 5.586460 4.902923 4.586239 5.928140 3.607278 3.951432 2.869506 2.700406 5.224188 6.460920 6.016752 6.907903 6.327957 1.790280 1.789677 0.000000 4.052279 4.480606 3.963744 2.202213 4.898547 3.539366 2.804842 4.284080 5.832747 2.726105 1.107235 3.985548 4.671329 5.203180 5.872052 4.296252 3.647970 2.401560 3.560403 3.792444 5.343832 6.280321 6.618628 5.929824 3.752872 3.075642 2.497772 0.000000 4.347829 3.952439 4.445289 2.203494 4.879659 2.798487 3.536475 3.944518 4.972837 2.737631 1.107180 4.621144 5.412291 5.184320 5.856805 3.562417 2.385198 3.649957 4.306037 3.219399 4.918498 5.393484 5.890708 4.794678 3.764716 2.516318 3.084105 1.788298 0.000000 2.852720 3.356901 3.328792 2.225989 4.102682 2.874010 2.856002 2.755315 4.625460 3.491707 1.101947 2.871033 4.218237 4.720865 4.922308 3.918529 2.838663 2.796774 3.904764 2.078558 3.723628 5.312924 5.294626 4.616115 4.380064 3.776273 3.765986 1.783563 1.784566 0.000000 2.108055 4.239872 3.461076 4.816057 4.389965 5.012611 4.311663 2.791566 5.303622 6.324266 4.453912 1.107453 3.729079 5.426776 4.466674 6.013062 5.307582 4.155152 5.294068 2.913939 2.905060 6.278623 5.259560 5.541443 6.871984 6.913226 6.583816 4.817081 5.240626 3.476112 0.000000 2.183125 4.119903 3.062423 3.641303 4.305537 4.326201 3.232778 2.984354 5.475992 5.009421 3.023925 1.118876 3.480885 5.147266 4.790848 5.345414 4.624187 2.788923 4.276589 2.796711 3.665804 6.308841 5.772212 5.697970 5.707650 5.609452 5.080330 3.140177 3.922282 2.172871 1.791334 0.000000 2.103732 4.485523 2.750925 4.487054 4.090619 5.077352 3.475996 3.463536 5.810545 5.822599 4.403600 1.106773 2.586846 4.943137 4.263765 5.940394 5.661564 3.093719 4.272111 3.818691 3.911018 6.595144 5.847979 6.301424 6.256154 6.632558 5.885160 4.488245 5.417889 3.724231 1.783203 1.792585 0.000000 1.1253231 0.9410668 0.7038624 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6404 LenP2D= 22301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.493281032469 -485.586303198028 -0.093022165559 -485.805465564952 -0.219162366924 -485.808106904456 -0.002641339504 -485.810836995896 -0.002730091440 -485.810868569316 -0.000031573421 -485.810880217226 -0.000011647910 -485.810717992694 0.000162224532 -485.810719380465 -0.000001387771 -485.810719312548 0.000000067917 -485.810719473675 -0.000000161127 -485.810719475868 -0.000000002193 -485.810719476268 -0.000000000401 -485.810719476267 0.000000000001 -485.810719476275 -0.000000000007 -485.810719476 15 4.834935145764e+02 -2.757565722277e+03 9.730440371820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40193685e-01 -8.96945769e-02 -8.65246242e-02 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 7 6 6 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 0.018053353 0.002509380 -0.004936509 -0.004887151 -0.002355142 -0.001897629 -0.008779628 0.000702497 0.007886366 0.010571509 -0.000805112 -0.002360529 -0.004244403 0.008175512 -0.002396212 -0.001529118 -0.004557971 0.002174428 0.000773525 0.003350589 0.005594379 -0.013251051 -0.000958669 0.007863839 -0.000998894 -0.001504471 0.000252633 -0.000694264 0.001490949 -0.001925942 -0.003289791 0.001024671 -0.002642057 -0.014124811 -0.000845259 0.005216031 0.002732347 -0.002221713 -0.001816193 0.005341978 -0.002188930 0.001966758 -0.003666816 0.001612996 -0.001707919 -0.000763568 -0.000684173 0.002707765 0.000211542 0.000792812 -0.003124097 0.001233069 0.002367526 -0.001648319 -0.001176933 -0.001288212 0.001655884 0.002887483 0.001872150 -0.002062576 0.000756318 -0.004233698 -0.002507925 0.004001830 -0.005302527 0.003885106 -0.006199267 0.001559683 0.001276735 0.001224521 -0.002102938 -0.007701708 -0.002162564 -0.004337059 0.006547237 0.003294848 -0.004836453 -0.006380252 0.004124670 0.007388899 0.001689078 0.004723169 0.006646343 0.002925961 0.003382803 -0.005896641 -0.005212193 0.003232314 -0.002286528 -0.003257656 -0.000746908 0.001760412 -0.002224148 -0.000027886 0.002917829 -0.000062402 -0.000002226 0.002233248 0.002222065 0.018053353 0.004533798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -485.819408724004 -485.819534892025 -0.000126168022 -485.819535007810 -0.000000115785 -485.819536364890 -0.000001357080 -485.819277585149 0.000258779741 -485.819278534333 -0.000000949183 -485.819278455719 0.000000078614 -485.819278622064 -0.000000166345 -485.819278623335 -0.000000001271 -485.819278623522 -0.000000000186 -485.819278623532 -0.000000000011 -485.819278624 11 4.831285362448e+02 -2.743102954260e+03 9.660862996467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -13.967386 -9.914922 -9.905797 -9.903768 -9.903407 -9.902759 -9.881200 -9.878658 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.15921 0.83115 0.81448 0.69751 1.21496 0.90125 0.94655 0.37801 0.02208 0.10857 1.17439 0.81400 0.72568 0.47242 0.85588 0.86342 0.84473 -0.05337 -0.05013 -0.04893 1.17442 0.81408 0.73148 0.58803 0.85356 0.88652 0.83025 0.06281 0.10696 0.10037 1.17442 0.81402 0.72519 0.49139 0.85300 0.84625 0.84806 -0.05732 -0.02238 -0.05448 1.17431 0.81409 0.72288 0.67876 0.92191 0.86387 0.87287 0.25236 0.10155 0.14352 1.17435 0.81405 0.72110 0.68022 0.85765 0.87251 0.91217 0.08885 0.16019 0.26379 1.17433 0.81410 0.72178 0.66680 0.86896 0.89378 0.88509 0.08680 0.20743 0.15275 1.17436 0.81417 0.72863 0.65597 0.93126 0.81130 0.87881 0.24667 0.06538 0.14365 1.17425 0.81425 0.72397 0.72685 0.90870 0.88344 0.91545 0.23142 0.18043 0.23891 1.17430 0.81421 0.72613 0.71915 0.87666 0.90906 0.90758 0.16854 0.23373 0.23834 1.17428 0.81421 0.72501 0.71185 0.91823 0.90052 0.87890 0.24588 0.21927 0.17880 1.17426 0.81441 0.73251 0.69898 0.93674 0.82031 0.92801 0.22436 0.10775 0.21313 0.51928 0.24954 0.51498 0.27897 0.51388 0.25494 0.51504 0.29025 0.51494 0.27781 0.51532 0.27805 0.51373 0.29021 0.51666 0.29670 0.51679 0.27269 0.51114 0.27700 0.51063 0.27196 0.51069 0.27782 0.51259 0.27537 0.51141 0.27775 0.51136 0.27781 0.51181 0.28148 0.51194 0.28106 0.51582 0.24911 0.51276 0.26481 0.51273 0.29102 0.51274 0.26516 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 N C C 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 -0.073758 0.401925 -0.148483 0.381849 -0.546131 -0.544873 -0.471811 -0.450173 -0.797671 -0.767696 -0.766963 -0.650455 0.231178 0.206057 0.231176 0.194708 0.207247 0.206635 0.196055 0.186635 0.210520 0.211863 0.217404 0.211489 0.212045 0.210840 0.210827 0.206710 0.207002 0.235069 0.222429 0.196254 0.222098 0.00000 2.09983821e-01 -2.66925635e-02 -2.78916654e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5337 -0.0678 -0.0709 0.5427 -79.2935 -75.4555 -75.8890 0.3319 0.7945 -0.0851 -2.4142 1.4238 0.9903 0.3319 0.7945 -0.0851 -13.9238 8.7615 8.2157 -4.8082 -0.4357 -0.6787 -5.4576 -1.0974 4.4589 1.6886 -1286.8172 -1018.1864 -501.1969 13.0107 -14.0340 -17.5001 9.2436 -12.2257 15.9017 -379.7323 -293.3137 -250.2655 1.6986 -3.2457 -10.4166 0 -485.8192786 9.423E-9 5.69E-5 -1.794869,1.0585817,0.7362872,0.2467722,0.5907036,-0.063275 C01 [X(C11H21N1)] 0.2099838 -0.0266926 -0.0278917 @ 0.000042348 -0.000042535 0.000000304 0.000021165 0.000167413 -0.000061920 0.000089398 0.000026759 0.000101027 -0.000055386 -0.000059126 -0.000054006 0.000050587 -0.000056965 0.000061762 0.000022477 0.000083802 0.000042349 -0.000098166 -0.000019377 -0.000131262 0.000021148 -0.000261289 -0.000183741 -0.000050149 -0.000044388 0.000015419 -0.000025346 -0.000039779 0.000016983 0.000018402 0.000021703 0.000001607 -0.000108130 0.000152289 -0.000013396 0.000047309 0.000008408 0.000018386 -0.000029867 -0.000003349 0.000013048 0.000008429 0.000017774 -0.000013830 0.000006093 0.000015022 0.000006671 -0.000020964 -0.000026676 0.000011647 0.000049437 -0.000018965 -0.000033000 0.000014125 -0.000011972 0.000017467 -0.000055417 0.000073807 0.000100630 0.000017715 0.000029240 0.000046490 -0.000019116 0.000032490 -0.000017038 0.000029518 -0.000007591 0.000010719 0.000002747 0.000034435 0.000039350 0.000016980 -0.000007970 -0.000059311 -0.000015585 0.000026409 0.000017796 -0.000034200 -0.000028214 -0.000028912 -0.000032148 -0.000019609 -0.000015219 0.000002586 0.000034698 0.000047632 0.000016343 0.000015948 0.000019786 -0.000005895 0.000023683 0.000035591 0.000052973 -0.000055041 -0.000023686 0.000020589 -0.000061034 0.000010658 146.12439999999998 AuxInfo=1/0/N:10,11,9,12,7,5,6,8,3,4,2,1/E:(1,2)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;s3s4;s1s2;s2;s4;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000179051 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,11,9,12,7,5,6,8,3,4,2,1/E:(1,2)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;s3s4;s1s2;s2;s4;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18480.inp" -scrdir="/scratch/" chk=000179051-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 000179051 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 14 12 12 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 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 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| 0.000253 0.000076 0.021569 0.005348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.519578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.0688157272 162 372 162 47 47 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 33 33 33 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 0 146.12439999999998 AuxInfo=1/0/N:10,11,9,12,7,5,6,8,3,4,2,1/E:(1,2)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;s3s4;s1s2;s2;s4;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407075 0.000000 1.481328 2.377624 0.000000 3.194954 2.676841 2.645688 0.000000 2.320681 1.557748 1.544185 3.033144 0.000000 3.245698 1.561123 2.912862 1.574915 2.505839 0.000000 2.587479 2.966428 1.560463 1.571753 2.532128 2.610281 0.000000 1.482108 1.565504 2.422888 3.173419 2.416865 2.595233 3.255633 0.000000 3.711877 1.540207 3.798603 3.999064 2.595782 2.540409 4.455671 2.577331 0.000000 4.693613 3.913055 3.890136 1.555314 4.118168 2.536335 2.539059 4.679511 5.006069 0.000000 3.477129 3.523333 3.503258 1.556420 4.185191 2.572529 2.568100 3.397360 4.796610 2.499774 0.000000 1.456198 3.760606 2.563553 3.928881 3.734399 4.349256 3.268498 2.550313 5.047911 5.387450 3.699965 0.000000 2.124393 3.384286 1.108590 3.576605 2.221911 3.979201 2.184068 3.340999 4.689750 4.648716 4.402301 2.844740 0.000000 3.328496 2.226974 2.226623 3.149434 1.105135 2.665192 2.704503 3.414012 3.007710 3.834904 4.555601 4.680350 2.718269 0.000000 2.633018 2.212200 2.189231 4.110641 1.105098 3.483740 3.492494 2.760140 2.785200 5.221755 5.157100 4.003076 2.494359 1.802034 0.000000 4.111490 2.156814 3.483949 2.195500 2.751707 1.110293 3.107841 3.522338 2.700963 2.523752 3.442356 5.311969 4.434697 2.468697 3.697855 0.000000 3.850427 2.196024 3.843446 2.196103 3.480879 1.109672 3.508954 2.899250 2.760547 2.991749 2.585200 4.790922 4.942464 3.722760 4.355860 1.775079 0.000000 2.899411 3.881219 2.199338 2.199194 3.497830 3.507186 1.109014 3.809075 5.410863 3.017959 2.579082 3.059092 2.515003 3.763960 4.349247 4.109747 4.243323 0.000000 3.487899 3.556138 2.159919 2.205494 2.796189 3.128412 1.109928 4.155134 4.905729 2.540524 3.442670 4.240688 2.439630 2.540592 3.719777 3.252716 4.124505 1.773913 0.000000 2.178528 2.219192 3.162705 3.113492 3.344563 2.668106 3.575817 1.113729 3.114932 4.590122 2.858924 2.757755 4.133895 4.228405 3.837090 3.728051 2.583000 3.965051 4.581431 0.000000 2.145925 2.220158 3.223307 4.266797 2.981667 3.505820 4.287027 1.112010 2.629880 5.747517 4.454716 3.044146 3.965409 4.018689 2.925073 4.321651 3.697775 4.829617 5.128785 1.787037 0.000000 4.517485 2.197020 4.279341 4.256771 2.897924 2.765372 4.759031 3.544037 1.106630 4.959501 5.278298 5.912006 5.114155 2.893408 3.141748 2.457765 3.065976 5.806407 4.982335 4.068947 3.703858 0.000000 3.840606 2.193227 4.070393 4.848704 2.834655 3.512612 5.039708 2.822447 1.106212 5.952531 5.614701 5.156726 4.794055 3.378721 2.574739 3.705612 3.797824 5.955196 5.484760 3.553205 2.468498 1.789418 0.000000 4.230339 2.199750 4.554108 4.326565 3.555988 2.830363 5.060854 2.859426 1.107273 5.313993 4.835582 5.406260 5.526837 4.004904 3.809441 3.111416 2.593936 5.933723 5.628111 3.026199 2.828456 1.785866 1.789086 0.000000 5.036084 4.016636 3.988913 2.208914 3.952220 2.792890 2.792224 5.052827 4.972012 1.106508 3.484897 5.912643 4.637191 3.385420 5.010879 2.367522 3.451811 3.473692 2.384695 5.172675 6.059444 4.714962 5.878100 5.437094 0.000000 5.380278 4.310953 4.761955 2.208899 4.826573 2.771764 3.519215 5.101650 5.181741 1.107414 2.745547 6.068254 5.619059 4.564474 5.918511 2.685748 2.829938 3.976955 3.624294 4.835793 6.125213 5.085284 6.220476 5.285005 1.790543 0.000000 5.133700 4.794551 4.309239 2.208091 4.841603 3.517425 2.780551 5.358540 6.007569 1.107143 2.740033 5.586460 4.902922 4.586238 5.928140 3.607278 3.951432 2.869506 2.700405 5.224188 6.460920 6.016752 6.907903 6.327957 1.790280 1.789677 0.000000 4.052280 4.480607 3.963744 2.202213 4.898548 3.539366 2.804842 4.284080 5.832748 2.726106 1.107236 3.985548 4.671329 5.203181 5.872052 4.296253 3.647971 2.401559 3.560403 3.792445 5.343833 6.280322 6.618629 5.929824 3.752872 3.075642 2.497772 0.000000 4.347829 3.952440 4.445290 2.203495 4.879659 2.798487 3.536476 3.944518 4.972837 2.737632 1.107180 4.621144 5.412291 5.184321 5.856806 3.562418 2.385199 3.649957 4.306037 3.219400 4.918498 5.393484 5.890709 4.794678 3.764717 2.516319 3.084105 1.788299 0.000000 2.852720 3.356901 3.328792 2.225988 4.102682 2.874010 2.856001 2.755314 4.625460 3.491708 1.101946 2.871032 4.218236 4.720865 4.922308 3.918529 2.838663 2.796773 3.904764 2.078559 3.723627 5.312925 5.294626 4.616115 4.380064 3.776273 3.765986 1.783564 1.784566 0.000000 2.108054 4.239872 3.461076 4.816057 4.389964 5.012611 4.311662 2.791567 5.303622 6.324266 4.453912 1.107453 3.729078 5.426776 4.466674 6.013062 5.307583 4.155152 5.294069 2.913939 2.905060 6.278624 5.259561 5.541444 6.871984 6.913226 6.583816 4.817081 5.240626 3.476112 0.000000 2.183124 4.119903 3.062423 3.641303 4.305537 4.326200 3.232777 2.984354 5.475993 5.009421 3.023924 1.118876 3.480885 5.147266 4.790848 5.345415 4.624188 2.788923 4.276589 2.796711 3.665803 6.308842 5.772213 5.697970 5.707650 5.609452 5.080329 3.140177 3.922282 2.172871 1.791334 0.000000 2.103732 4.485522 2.750925 4.487054 4.090619 5.077351 3.475996 3.463537 5.810545 5.822599 4.403600 1.106774 2.586846 4.943137 4.263765 5.940395 5.661565 3.093719 4.272111 3.818691 3.911018 6.595144 5.847979 6.301424 6.256155 6.632558 5.885160 4.488244 5.417889 3.724230 1.783203 1.792584 0.000000 C11H21N 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 0 146.12439999999998 AuxInfo=1/0/N:10,11,9,12,7,5,6,8,3,4,2,1/E:(1,2)/rA:33NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;s3s4;s1s2;s2;s4;s4;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1253230 0.9410667 0.7038623 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= 6555 NPrTT= 32193 LenC2= 6404 LenP2D= 22301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.508573040695 -485.596069692453 -0.087496651758 -485.813291735825 -0.217222043371 -485.816197056510 -0.002905320686 -485.819274117830 -0.003077061319 -485.819335376732 -0.000061258902 -485.819344873244 -0.000009496512 -485.819336417572 0.000008455672 -485.819337382436 -0.000000964864 -485.819337343335 0.000000039101 -485.819337447273 -0.000000103938 -485.819337448520 -0.000000001248 -485.819337448688 -0.000000000168 -485.819337448682 0.000000000006 -485.819337448690 -0.000000000008 -485.819337449 15 4.831282610233e+02 -2.743102616484e+03 9.660862022853e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 402653184 MDV= 315387411 LenX= 315387411 LenY= 315360726 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341021. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.41D-15 1.00D-09 XBig12= 1.05D+02 1.61D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.41D-15 1.00D-09 XBig12= 6.69D+00 3.16D-01. 99 vectors produced by pass 2 Test12= 5.41D-15 1.00D-09 XBig12= 1.05D-02 8.82D-03. 99 vectors produced by pass 3 Test12= 5.41D-15 1.00D-09 XBig12= 1.58D-06 8.87D-05. 39 vectors produced by pass 4 Test12= 5.41D-15 1.00D-09 XBig12= 1.17D-10 8.54D-07. 3 vectors produced by pass 5 Test12= 5.41D-15 1.00D-09 XBig12= 5.20D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.875 1.187 122.723 -1.702 -0.250 110.583 187.327 0.209 190.995 -3.689 -0.584 190.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.200S Sun Oct 8 09:28:03 2017 -13.96740 -9.91493 -9.90580 -9.90377 -9.90341 -9.90276 -9.88120 -9.87866 -9.87762 -9.87647 -9.87487 -9.87282 -0.83450 -0.74237 -0.70985 -0.67428 -0.62419 -0.60611 -0.60286 -0.59443 -0.56478 -0.50160 -0.48072 -0.46474 -0.42683 -0.40736 -0.39429 -0.38569 -0.38334 -0.37362 -0.35963 -0.35649 -0.34877 -0.33933 -0.33121 -0.31970 -0.31478 -0.31068 -0.30745 -0.29740 -0.29256 -0.28215 -0.26630 -0.26132 -0.24813 -0.24253 -0.13746 0.07113 0.07921 0.09885 0.10507 0.10893 0.11407 0.11558 0.12269 0.12606 0.13417 0.14035 0.14231 0.14500 0.14970 0.16094 0.16380 0.16817 0.17098 0.17900 0.18763 0.19090 0.19740 0.20423 0.20972 0.21375 0.21778 0.22548 0.22650 0.23386 0.23896 0.25885 0.26114 0.26547 0.28208 0.28884 0.29237 0.30168 0.31978 0.32637 0.33762 0.34752 0.35659 0.37037 0.37637 0.38719 0.38932 0.40344 0.40856 0.41491 0.42013 0.43898 0.44917 0.46693 0.47303 0.48039 0.49312 0.51111 0.51759 0.54351 0.55273 0.58394 0.60504 0.62042 0.62364 0.69974 0.71255 0.74890 0.80826 0.81349 0.85395 0.88686 0.88940 0.92316 0.95109 0.96130 0.98006 1.00134 1.00771 1.02889 1.05385 1.06946 1.07944 1.09312 1.10565 1.11508 1.11931 1.13196 1.14418 1.15863 1.17421 1.19767 1.20084 1.21641 1.24347 1.26382 1.29641 1.30828 1.33520 1.34261 1.41237 1.47980 1.51145 1.63363 22.46754 22.55038 22.57565 22.60404 22.64805 22.65991 22.67402 22.68469 22.70255 22.71765 22.72704 31.55881 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 N C C 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 -0.073836 0.401548 -0.148526 0.381783 -0.545871 -0.544629 -0.471874 -0.450014 -0.797663 -0.767667 -0.766971 -0.650460 0.231174 0.206030 0.231138 0.194671 0.207224 0.206656 0.196072 0.186634 0.210504 0.211874 0.217406 0.211499 0.212037 0.210834 0.210823 0.206710 0.207003 0.235078 0.222435 0.196265 0.222115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.073836 0.401548 0.082647 0.381783 -0.108703 -0.142734 -0.069146 -0.052877 -0.156884 -0.133973 -0.118180 -0.009645 0.00000 -2.08885801e-01 2.38678406e-02 -3.67346520e-02 1.23875425e+02 1.18749717e+00 1.22722983e+02 -1.70238152e+00 -2.50052768e-01 1.10583439e+02 -14.4928 -0.0006 0.0002 0.0007 6.2695 29.1092 101.0469 128.9427 155.7386 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 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 100.9889 128.9417 155.6901 180.5496 206.0542 233.5497 245.7883 251.5820 261.1205 279.0720 321.6504 329.4221 353.1138 396.6212 405.8959 423.5659 437.2567 475.6786 530.4734 546.9924 664.2034 733.9057 787.1378 820.1322 859.7180 876.7387 896.9803 904.2570 912.4893 924.9104 951.6405 965.9833 978.6822 990.4274 1016.2450 1026.0660 1032.9353 1089.3442 1100.6931 1111.4042 1128.5464 1141.0800 1153.1157 1184.3154 1215.7022 1225.7212 1243.1864 1259.0375 1265.9415 1270.6010 1286.5362 1305.2365 1319.4681 1326.9867 1352.9836 1357.2006 1372.1762 1384.2802 1394.3059 1434.9091 1449.8759 1455.7579 1457.9675 1461.6061 1471.1835 1471.6549 1473.1761 1477.7120 1479.4622 1490.1337 1496.1338 1513.0403 2858.0122 2911.1408 2939.3077 2949.8225 2955.6756 2959.3399 2964.1108 2971.0032 2984.2115 2987.6669 3004.7080 3006.5378 3011.7793 3047.0116 3050.5437 3055.1214 3057.8460 3059.7024 3062.5924 3070.7406 3097.7510 2.8426 2.4025 2.2611 1.1377 1.1048 1.6896 1.2555 2.1773 1.6614 1.8993 1.8396 2.5493 2.2371 2.3650 1.9636 1.7681 2.0411 3.0046 3.7674 2.8444 3.9037 3.3541 3.3711 2.8010 2.3545 1.8811 1.8680 2.1331 2.1189 1.4422 1.7749 1.7154 1.6418 1.6181 1.4785 1.4962 1.6170 1.3700 1.4519 1.2533 2.1715 1.3411 1.4618 2.3590 2.4418 3.3086 2.0960 1.9835 1.9508 1.9838 1.6956 1.7041 1.5733 1.6980 1.4370 1.5908 1.2031 1.2168 1.2150 1.1433 1.0813 1.0716 1.0623 1.0828 1.0574 1.0538 1.0598 1.0717 1.0573 1.0569 1.0588 1.0821 1.0562 1.0584 1.1022 1.0589 1.0525 1.0427 1.0363 1.0401 1.0791 1.0719 1.1011 1.0680 1.0994 1.0994 1.0995 1.0986 1.0986 1.0996 1.1003 1.1039 1.0949 0.0171 0.0235 0.0323 0.0219 0.0276 0.0543 0.0447 0.0812 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