Gaussian 09 GINC-KIMIK2064 CBGUSER 000264175 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:25,22,19,20,23,21,15,16,18,17,8,24,12,7,14,13,9,10,11,6,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1,24.1/rA:41OO1O1O1N2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s2s7;s1s3s9;s10;s5;s6s13;s12;s12;s13;s14;s15;s16;s17;s19s20;s18s21;s4s6;s24;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s6;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7059.inp" -scrdir="/scratch/" chk=000264175.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 000264175 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 25 8 11 10 11 24 9 13 14 24 36 8 9 10 26 27 28 11 12 15 16 14 17 18 19 29 20 30 21 31 23 32 22 33 22 34 23 35 37 38 25 39 40 41 1.4582 1.391 1.208 1.1982 1.2144 1.2752 1.4112 1.4197 1.4164 1.0388 1.5416 1.5211 1.5339 1.1224 1.1023 1.1042 1.5166 1.4964 1.4019 1.403 1.4342 1.4081 1.4086 1.3969 1.0894 1.3975 1.0925 1.3905 1.094 1.3909 1.0979 1.3998 1.0897 1.3984 1.09 1.4025 1.0883 1.0905 1.0913 1.5022 1.0997 1.1022 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 8 9 14 14 24 8 8 8 9 9 10 1 1 1 7 7 27 5 5 7 2 2 7 1 1 3 10 10 15 5 5 14 6 6 13 12 12 19 12 12 20 13 13 21 14 14 23 15 15 22 16 16 22 17 17 23 19 19 20 18 18 21 4 4 6 24 24 24 39 39 40 1 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 11 13 24 36 36 9 10 26 10 26 26 7 27 28 27 28 28 7 11 11 7 12 12 3 9 9 15 16 16 14 17 17 13 18 18 19 29 29 20 30 30 21 31 31 23 32 32 22 33 33 22 34 34 23 35 35 20 37 37 21 38 38 6 25 25 39 40 41 40 41 41 111.4549 130.3468 126.3644 115.7691 117.8664 104.4947 112.4698 110.7273 113.6981 108.4036 107.0274 107.6626 105.0962 105.2588 113.5776 114.1087 110.3397 119.9563 133.0323 107.0061 123.218 121.6751 115.1068 118.7742 109.09 132.126 121.7101 118.2521 120.0195 115.307 124.8841 119.6871 118.7744 122.4249 118.7735 119.8357 120.5339 119.6255 119.9385 119.736 120.3247 120.3929 119.6781 119.929 120.3368 119.6752 119.988 120.1109 119.949 119.9399 119.9874 119.912 120.0996 119.8979 120.0286 120.0727 120.0989 119.9165 119.9842 120.8923 119.4386 119.6684 122.7728 123.9904 113.2367 113.0394 109.9494 111.836 107.2771 107.388 107.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 13 13 9 9 24 24 36 36 14 14 36 36 9 9 9 10 10 10 26 26 26 8 8 10 10 26 26 8 8 9 9 26 26 5 5 7 7 2 2 7 7 10 10 16 16 10 10 15 15 5 5 17 17 5 5 14 14 6 6 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 4 4 4 6 6 6 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 8 8 8 11 11 9 9 13 13 14 14 14 14 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 7 27 28 3 9 7 11 14 17 13 18 13 18 4 25 4 25 1 27 28 1 27 28 1 27 28 5 11 5 11 5 11 2 12 2 12 2 12 1 3 1 3 15 16 15 16 19 29 19 29 20 30 20 30 6 18 6 18 21 31 21 31 23 32 23 32 22 33 22 33 22 34 22 34 23 35 23 35 21 38 21 38 20 37 20 37 19 37 19 37 18 38 18 38 39 40 41 39 40 41 -2.9355 -124.3132 119.1514 178.4879 -0.5094 -175.819 3.2196 147.7675 -36.2752 -179.3518 -1.274 0.7607 178.8385 -0.3169 179.8073 179.5684 -0.3074 5.0452 120.9697 -111.3838 128.8358 -115.2397 12.4068 -111.4729 4.4516 132.0981 173.9922 -5.2729 50.9957 -128.2694 -67.8907 112.8442 -131.0847 48.9828 -12.5732 167.4943 107.0974 -72.8351 -175.3476 5.8375 3.7814 -175.0336 -137.6456 40.7992 42.2881 -139.2671 179.0697 -0.1228 0.6519 -178.5406 -179.5993 0.0692 -1.1274 178.5411 -7.1351 174.7159 176.6819 -1.4671 -174.1969 5.7349 1.5959 -178.4723 -177.6512 2.29 0.4266 -179.6322 0.1644 -179.6914 179.3643 -0.4915 0.7849 -179.5853 -178.8817 0.7481 -0.6644 179.6723 179.404 -0.2593 0.5086 -179.7769 -179.4324 0.2821 -0.5075 179.7358 179.3483 -0.4084 0.0309 179.7875 -179.5982 0.1584 -0.401 179.8853 179.2622 -0.4516 129.1455 9.2972 -109.505 -50.9805 -170.8287 70.369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13942 LenP2D= 43490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.31D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00176 0.00426 0.00791 0.00953 0.01338 0.01445 0.01475 0.01615 0.01665 0.01715 0.01763 0.02007 0.02043 0.02063 0.02079 0.02092 0.02094 0.02102 0.02104 0.02109 0.02112 0.02116 0.02124 0.02129 0.02164 0.02187 0.02300 0.03313 0.03686 0.03771 0.04232 0.04683 0.05287 0.05581 0.06495 0.06945 0.07114 0.07522 0.10792 0.11275 0.14507 0.15590 0.15845 0.15978 0.15998 0.16001 0.16001 0.16002 0.16003 0.16010 0.16044 0.16064 0.16335 0.16572 0.20080 0.21996 0.22000 0.22013 0.22424 0.22867 0.23337 0.23392 0.24078 0.24596 0.24683 0.24914 0.25007 0.25582 0.26697 0.26902 0.27464 0.28104 0.28918 0.30548 0.31625 0.32044 0.32286 0.33198 0.33410 0.33450 0.33710 0.33722 0.33885 0.34391 0.34513 0.34662 0.34747 0.34800 0.34829 0.34872 0.35015 0.35539 0.35620 0.36868 0.40672 0.41326 0.41576 0.41778 0.42283 0.42453 0.43213 0.43894 0.44963 0.45105 0.45597 0.45930 0.46036 0.46212 0.46707 0.48800 0.54969 0.77255 0.83381 0.97316 0.98880 1.03575 RFO step: Lambda=-1.46433476D-07. 1 2 0.00149635 0.00000078 0.00000042 0.00000017 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A70 A71 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 2.81820 2.68685 2.39320 2.35131 2.39566 2.45250 2.63432 2.65581 2.64037 1.95504 2.94495 2.89456 2.90683 2.09469 2.07831 2.08728 2.86023 2.83411 2.68940 2.69040 2.74278 2.69529 2.68054 2.66587 2.06938 2.65891 2.06904 2.65567 2.06467 2.66339 2.06204 2.67250 2.06929 2.67691 2.06936 2.68250 2.06885 2.07015 2.07094 2.88373 2.08370 2.08330 2.08912 1.91567 2.37050 2.24536 1.96945 2.06836 1.77808 1.96673 1.89239 2.04320 1.88066 1.89519 1.83686 1.86838 1.88420 1.99545 1.94985 1.92208 2.12991 2.28692 1.86555 2.11738 2.10460 2.06102 2.11452 1.88604 2.28255 2.14919 2.05838 2.07557 1.97759 2.21934 2.08440 2.02177 2.17045 2.09054 2.10153 2.11035 2.07124 2.10516 2.06295 2.11507 2.09473 2.07817 2.11028 2.08273 2.07451 2.12594 2.09638 2.09244 2.09436 2.09458 2.09434 2.09426 2.09532 2.09026 2.09759 2.09314 2.09421 2.09583 2.11817 2.07620 2.08879 2.15908 2.13259 1.99148 1.97244 1.89780 1.90405 1.91438 1.90065 1.87187 -0.37785 -2.50754 1.70676 -3.05684 0.09618 3.12731 -0.06346 2.77968 -0.42838 -3.13751 -0.02715 -0.00279 3.10757 0.00294 -3.13009 -3.13145 0.01871 0.49102 2.53617 -1.54935 2.69520 -1.54283 0.65483 -1.48966 0.55548 2.75315 2.66350 -0.43933 0.51029 -2.59254 -1.63029 1.55007 -1.74709 1.37357 0.30632 -2.85621 2.43939 -0.72314 -2.86747 0.28703 0.23057 -2.89812 -3.09821 0.05369 0.06416 -3.06713 -3.13457 0.01960 -0.00337 -3.13239 3.13479 -0.00480 0.00305 -3.13654 -0.11379 3.05751 3.08861 -0.02328 -3.03616 0.10186 0.03534 -3.10982 -3.10898 0.03047 0.00022 3.13967 0.00183 -3.13675 3.13113 -0.00745 -0.00118 3.14073 3.13835 -0.00294 -0.02437 3.12401 3.12086 -0.01394 0.01117 -3.13681 -3.12822 0.00699 0.00009 -3.14026 3.13867 -0.00168 -0.00042 3.13993 3.14087 -0.00197 0.00085 -3.13430 3.13562 0.00047 2.89784 0.76782 -1.26837 -0.25217 -2.38219 1.86481 -0.00001 0.00004 -0.00002 0.00003 0.00005 0.00008 0.00002 -0.00004 -0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00004 0.00000 0.00011 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 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0.00011 0.00010 -0.00015 -0.00016 0.00004 0.00000 0.00017 0.00013 0.00011 0.00004 0.00025 0.00017 -0.00009 -0.00016 0.00025 0.00018 -0.00002 -0.00005 -0.00001 -0.00004 -0.00006 -0.00003 -0.00002 0.00001 -0.00010 -0.00003 -0.00003 0.00005 0.00235 0.00240 0.00249 0.00186 0.00191 0.00200 -0.00012 0.00014 -0.00007 0.00005 0.00004 0.00012 0.00006 -0.00008 0.00001 0.00003 0.00014 -0.00001 0.00010 0.00003 -0.00005 0.00008 -0.00006 0.00021 0.00008 -0.00005 0.00022 -0.00001 0.00008 0.00000 -0.00001 0.00006 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00005 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00011 0.00004 -0.00001 -0.00004 -0.00008 -0.00001 0.00009 -0.00026 0.00016 -0.00014 0.00002 0.00017 0.00041 -0.00008 -0.00036 -0.00020 0.00004 0.00018 0.00032 -0.00029 -0.00004 -0.00016 0.00017 -0.00001 0.00028 -0.00006 -0.00022 0.00003 -0.00007 0.00004 0.00002 -0.00003 0.00001 -0.00010 0.00012 -0.00001 0.00009 -0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00006 0.00000 -0.00005 -0.00017 0.00013 -0.00001 -0.00004 0.00016 -0.00119 -0.00148 -0.00155 0.00044 0.00095 -0.00018 0.00015 0.00129 0.00138 0.00017 0.00036 -0.00079 -0.00061 -0.00111 -0.00081 -0.00009 0.00020 0.00093 0.00103 0.00099 0.00135 0.00144 0.00141 0.00102 0.00112 0.00108 -0.00014 -0.00040 -0.00030 -0.00057 -0.00004 -0.00030 -0.00168 -0.00159 -0.00155 -0.00146 -0.00166 -0.00157 -0.00058 -0.00001 -0.00030 0.00028 0.00143 0.00106 0.00134 0.00097 -0.00052 -0.00017 -0.00014 0.00020 0.00045 0.00023 0.00009 -0.00013 -0.00018 -0.00035 -0.00027 -0.00044 0.00010 0.00002 0.00020 0.00012 0.00019 -0.00017 0.00039 0.00003 0.00010 0.00011 -0.00024 -0.00023 0.00001 -0.00005 0.00023 0.00017 0.00010 0.00001 0.00018 0.00009 -0.00009 -0.00018 0.00028 0.00019 0.00000 -0.00007 -0.00001 -0.00008 -0.00005 0.00001 0.00000 0.00007 -0.00016 -0.00007 -0.00007 0.00003 0.00028 0.00046 0.00029 -0.00001 0.00017 0.00000 2.81808 2.68700 2.39313 2.35136 2.39570 2.45262 2.63438 2.65573 2.64038 1.95507 2.94509 2.89455 2.90692 2.09472 2.07826 2.08736 2.86017 2.83432 2.68948 2.69036 2.74300 2.69528 2.68062 2.66587 2.06937 2.65897 2.06903 2.65570 2.06467 2.66340 2.06202 2.67255 2.06930 2.67692 2.06936 2.68251 2.06887 2.07017 2.07095 2.88384 2.08374 2.08329 2.08908 1.91559 2.37049 2.24545 1.96919 2.06852 1.77794 1.96675 1.89257 2.04361 1.88058 1.89483 1.83666 1.86843 1.88437 1.99577 1.94956 1.92204 2.12975 2.28709 1.86554 2.11766 2.10454 2.06079 2.11454 1.88597 2.28259 2.14921 2.05835 2.07558 1.97749 2.21945 2.08439 2.02187 2.17040 2.09050 2.10154 2.11034 2.07124 2.10515 2.06295 2.11508 2.09473 2.07820 2.11026 2.08272 2.07451 2.12595 2.09636 2.09246 2.09437 2.09458 2.09434 2.09426 2.09534 2.09025 2.09758 2.09316 2.09421 2.09581 2.11821 2.07618 2.08878 2.15913 2.13253 1.99149 1.97239 1.89762 1.90418 1.91437 1.90061 1.87202 -0.37904 -2.50902 1.70521 -3.05639 0.09713 3.12713 -0.06331 2.78097 -0.42700 -3.13734 -0.02679 -0.00358 3.10696 0.00183 -3.13090 -3.13154 0.01891 0.49195 2.53720 -1.54836 2.69655 -1.54139 0.65624 -1.48864 0.55660 2.75423 2.66336 -0.43974 0.50999 -2.59311 -1.63033 1.54976 -1.74876 1.37198 0.30477 -2.85767 2.43773 -0.72471 -2.86805 0.28703 0.23027 -2.89784 -3.09677 0.05474 0.06550 -3.06616 -3.13508 0.01943 -0.00351 -3.13219 3.13523 -0.00457 0.00314 -3.13666 -0.11397 3.05715 3.08834 -0.02372 -3.03606 0.10188 0.03554 -3.10970 -3.10879 0.03030 0.00061 3.13970 0.00193 -3.13664 3.13089 -0.00768 -0.00117 3.14068 3.13858 -0.00276 -0.02427 3.12402 3.12104 -0.01385 0.01108 -3.13700 -3.12793 0.00718 0.00009 -3.14033 3.13866 -0.00176 -0.00047 3.13995 3.14087 -0.00190 0.00069 -3.13437 3.13555 0.00049 2.89813 0.76828 -1.26807 -0.25218 -2.38202 1.86481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000018 0.005488 0.001496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.669555e-07 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 9 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 25 8 11 10 11 24 9 13 14 24 36 8 9 10 26 27 28 11 12 15 16 14 17 18 19 29 20 30 21 31 23 32 22 33 22 34 23 35 37 38 25 39 40 41 1.4913 1.4218 1.2664 1.2443 1.2677 1.2978 1.394 1.4054 1.3972 1.0346 1.5584 1.5317 1.5382 1.1085 1.0998 1.1045 1.5136 1.4997 1.4232 1.4237 1.4514 1.4263 1.4185 1.4107 1.0951 1.407 1.0949 1.4053 1.0926 1.4094 1.0912 1.4142 1.095 1.4166 1.0951 1.4195 1.0948 1.0955 1.0959 1.526 1.1026 1.1024 1.1055 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 A70 A71 8 9 14 14 24 8 8 8 9 9 10 1 1 1 7 7 27 5 5 7 2 2 7 1 1 3 10 10 15 5 5 14 6 6 13 12 12 19 12 12 20 13 13 21 14 14 23 15 15 22 16 16 22 17 17 23 19 19 20 18 18 21 4 4 6 24 24 24 39 39 40 1 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 11 13 24 36 36 9 10 26 10 26 26 7 27 28 27 28 28 7 11 11 7 12 12 3 9 9 15 16 16 14 17 17 13 18 18 19 29 29 20 30 30 21 31 31 23 32 32 22 33 33 22 34 34 23 35 35 20 37 37 21 38 38 6 25 25 39 40 41 40 41 41 109.7598 135.8197 128.6495 112.8412 118.5081 101.8766 112.6852 108.4262 117.0665 107.7541 108.5865 105.2445 107.0505 107.9566 114.331 111.7184 110.1271 122.0349 131.0308 106.888 121.3169 120.5847 118.0875 121.1529 108.0624 130.7807 123.1397 117.9364 118.9213 113.3074 127.1587 119.4275 115.8391 124.3578 119.7792 120.4087 120.9143 118.6732 120.6167 118.1986 121.1846 120.0189 119.0707 120.9101 119.3317 118.8609 121.8072 120.1139 119.8878 119.9981 120.0108 119.9967 119.9925 120.0528 119.7633 120.1828 119.9283 119.9893 120.0824 121.3623 118.9576 119.6791 123.7062 122.1882 114.1036 113.0126 108.7357 109.094 109.6858 108.8993 107.25 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 8 8 13 13 9 9 24 24 36 36 14 14 36 36 9 9 9 10 10 10 26 26 26 8 8 10 10 26 26 8 8 9 9 26 26 5 5 7 7 2 2 7 7 10 10 16 16 10 10 15 15 5 5 17 17 5 5 14 14 6 6 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 4 4 4 6 6 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 8 8 8 11 11 9 9 13 13 14 14 14 14 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 7 27 28 3 9 7 11 14 17 13 18 13 18 4 25 4 25 1 27 28 1 27 28 1 27 28 5 11 5 11 5 11 2 12 2 12 2 12 1 3 1 3 15 16 15 16 19 29 19 29 20 30 20 30 6 18 6 18 21 31 21 31 23 32 23 32 22 33 22 33 22 34 22 34 23 35 23 35 21 38 21 38 20 37 20 37 19 37 19 37 18 38 18 38 39 40 41 39 40 -21.649 -143.6712 97.7904 -175.1438 5.5105 179.1816 -3.6357 159.264 -24.5442 -179.7662 -1.5557 -0.1598 178.0508 0.1684 -179.3409 -179.4189 1.0719 28.1336 145.3118 -88.7713 154.4238 -88.3979 37.5189 -85.3514 31.8269 157.7437 152.6073 -25.172 29.2375 -148.5418 -93.4085 88.8122 -100.1006 78.6997 17.5509 -163.6488 139.7668 -41.4328 -164.2938 16.4457 13.2105 -166.05 -177.5142 3.076 3.6763 -175.7335 -179.5974 1.1229 -0.1931 -179.4728 179.61 -0.275 0.1746 -179.7104 -6.5197 175.1823 176.9644 -1.3336 -173.9594 5.8362 2.0248 -178.1796 -178.1316 1.7456 0.0128 179.89 0.105 -179.7226 179.4006 -0.4271 -0.0674 179.9503 179.8141 -0.1682 -1.3964 178.9928 178.8119 -0.7989 0.64 -179.7262 -179.2335 0.4003 0.005 -179.9238 179.8325 -0.0963 -0.0238 179.9049 179.9585 -0.1128 0.0488 -179.5823 179.6579 0.0268 166.0341 43.9931 -72.6721 -14.4482 -136.4893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:25,22,19,20,23,21,15,16,18,17,8,24,12,7,14,13,9,10,11,6,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1,24.1/rA:41OO1O1O1N2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s2s7;s1s3s9;s10;s5;s6s13;s12;s12;s13;s14;s15;s16;s17;s19s20;s18s21;s4s6;s24;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s6;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349548 0.000000 2.230477 5.062962 0.000000 8.323901 5.362974 7.476716 0.000000 3.621464 2.811514 3.192202 4.972795 0.000000 6.091990 3.321119 5.483243 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8.853164 9.013041 1.405319 2.466567 10.210421 10.346503 0.000000 7.120743 5.073351 8.891865 9.477224 7.175468 7.870584 5.275429 5.700863 6.723420 4.339300 7.666591 2.840626 8.494974 8.804143 2.447878 2.445441 9.653384 10.169477 1.414226 1.416558 10.892400 0.000000 7.163506 6.493728 5.439111 4.285510 4.214170 3.758620 6.679582 7.610077 5.289586 7.059802 5.778515 8.429983 2.829927 2.440736 9.283024 9.091408 2.447042 1.409405 10.594967 10.424818 1.419520 11.116019 0.000000 7.325866 3.941265 6.943693 1.267728 3.992262 1.397221 5.675902 6.864041 5.130331 4.992899 6.418340 5.993590 3.770912 2.525898 7.244788 5.984183 4.996252 3.079751 8.280221 7.201563 5.278620 8.264374 4.482758 0.000000 7.612783 3.555770 7.681113 2.448861 4.641729 2.454063 5.710774 6.865273 5.564735 4.661313 6.946601 5.364751 4.827967 3.821249 6.697422 5.026149 6.179463 4.579258 7.558607 6.125957 6.654582 7.315227 5.969231 1.526005 0.000000 2.867938 3.242129 4.017876 7.388852 3.001173 5.110337 1.108461 2.179291 2.147176 2.163737 2.912403 2.741859 4.315107 5.275078 2.687727 4.129539 5.067806 6.606742 4.039000 5.111001 6.426604 5.077033 7.080116 6.251279 6.291206 0.000000 2.096531 4.145153 4.330004 8.963931 4.549752 6.670801 2.247321 1.099795 3.336934 3.118288 3.229200 3.411301 5.825320 6.864639 3.124189 4.676065 6.433588 8.202217 4.243233 5.485321 7.834355 5.308408 8.609540 7.781415 7.672279 2.428552 0.000000 2.111810 3.229271 4.042336 7.901729 3.936375 5.706599 2.218681 1.104540 2.905687 2.704165 2.936593 3.501827 5.108129 5.979842 3.916117 4.502042 5.846497 7.294833 5.122042 5.580583 7.176533 5.844701 7.800561 6.746997 6.651343 3.086599 1.807088 0.000000 4.129347 4.078397 5.850483 8.784904 4.925099 6.646015 2.655644 3.003566 4.094131 2.823503 4.703474 2.196799 6.287879 7.086158 1.095068 3.453795 7.127845 8.461750 2.161427 3.923600 8.479761 3.430741 9.061665 7.569870 7.227102 2.069699 2.508010 3.701521 0.000000 6.291807 2.451524 7.579593 6.431826 5.192062 5.058121 4.195897 4.941065 5.179474 2.668092 6.412613 2.167684 6.303150 6.230929 3.435133 1.094888 7.658974 7.531823 3.920569 2.184927 8.729912 3.446103 8.666824 5.221889 4.139128 4.630731 5.239396 4.694665 4.350031 0.000000 4.240344 5.596136 2.200934 6.437269 2.805489 4.595724 4.543192 5.104503 3.058994 5.592164 2.839818 6.948711 2.177697 3.471811 7.411072 8.036816 1.092578 3.949264 8.796079 9.326461 2.178558 9.666614 3.443870 5.926954 6.998683 4.802715 5.971418 5.570302 6.861331 7.971387 0.000000 7.953291 5.951304 6.732791 2.208564 4.542899 2.746139 6.906505 8.007626 5.803067 6.797909 6.707344 8.041589 3.466375 2.167253 9.111970 8.371718 3.947919 1.091183 10.307590 9.657180 3.463151 10.555834 2.190494 2.793741 4.311037 7.397556 9.016898 8.037627 9.149505 7.752345 5.040231 0.000000 6.473921 5.835955 8.318638 10.470818 7.237505 8.567107 5.049777 5.265270 6.525547 4.741654 7.171643 3.450106 8.594355 9.217773 2.174565 3.920914 9.521457 10.592047 1.095023 3.443192 10.838579 2.178906 11.314627 9.248869 8.588870 4.508698 4.563381 5.732884 2.481837 5.015580 9.307634 11.160158 0.000000 8.054715 4.871681 9.643312 8.621206 7.451476 7.433959 6.029945 6.591769 7.284618 4.677354 8.421192 3.450326 8.636393 8.608844 3.923820 2.172446 9.956213 9.896196 3.442815 1.095056 11.066804 2.180973 11.032482 7.479454 6.245690 6.143410 6.500518 6.447095 5.018629 2.521466 10.183860 10.077252 4.347903 0.000000 6.696520 7.400650 4.544400 6.373692 4.680836 5.339806 6.860899 7.530456 5.355032 7.671416 5.300489 9.061119 3.444326 3.937924 9.665906 9.984435 2.168175 3.454052 11.030886 11.308083 1.094789 11.788142 2.185464 6.357897 7.746740 7.136801 8.447078 7.875225 9.205484 9.747273 2.510108 4.365434 11.597734 12.063677 0.000000 5.282704 2.224414 5.152277 3.253863 2.085417 1.034561 3.591525 4.800727 3.087167 3.101241 4.454928 4.326599 2.464970 2.043096 5.488207 4.706722 3.887331 3.363194 6.681087 6.053542 4.697184 6.923806 4.482297 2.098186 2.560420 4.218991 5.719027 4.794565 5.667587 4.190642 4.560934 3.752105 7.592405 6.594471 5.769847 0.000000 8.121174 6.143890 9.938091 10.415347 8.257495 8.897139 6.344715 6.711315 7.802658 5.434676 8.716996 3.936102 9.570772 9.856554 3.439731 3.437829 10.726049 11.208612 2.179188 2.182287 11.959418 1.095478 12.170162 9.224581 8.207320 6.092938 6.234923 6.850212 4.330844 4.354171 10.731342 11.565457 2.509269 2.513064 12.852451 7.969679 0.000000 8.203850 7.529673 6.383350 4.723788 5.309116 4.653479 7.775246 8.692789 6.379936 8.135225 6.812179 9.494615 3.925805 3.429681 10.359505 10.114133 3.436502 2.164032 11.659658 11.439532 2.180950 12.156791 1.095892 5.168127 6.689759 8.161938 9.694592 8.867106 10.143523 9.651830 4.347208 2.515324 12.380792 12.012848 2.512566 5.462842 13.202819 0.000000 6.803119 2.559252 7.144755 3.350211 4.185107 2.557122 4.857149 5.937686 4.910200 3.689818 6.290759 4.364497 4.664112 3.950146 5.737196 4.029280 6.074421 4.971616 6.613296 5.200491 6.763177 6.390549 6.291440 2.204569 1.102646 5.491537 6.703057 5.681239 6.301229 3.130592 6.763567 4.922624 7.660463 5.393267 7.853176 2.215071 7.318096 7.129762 0.000000 8.359726 4.291733 8.443297 2.675749 5.532394 3.264051 6.573863 7.602419 6.424399 5.472962 7.734982 6.135388 5.639206 4.555176 7.514522 5.643085 6.944830 5.141952 8.318698 6.675806 7.324593 7.956071 6.536179 2.150534 1.102437 7.236421 8.423491 7.256998 8.102662 4.648220 7.793805 4.720607 9.378901 6.654235 8.402460 3.458728 8.803764 7.163421 1.802824 0.000000 8.215679 4.094079 8.318430 2.853695 5.168887 3.087595 6.131421 7.406290 6.099261 5.032285 7.554404 5.515960 5.392392 4.391480 6.763348 5.078841 6.731322 5.088616 7.495860 6.019423 7.183344 7.174499 6.469344 2.157445 1.105515 6.547816 8.127341 7.301235 7.342937 4.274685 7.548419 4.763006 8.499686 6.072050 8.266745 3.184964 7.993525 7.151503 1.796570 1.777739 0.000000 0.3048628 0.1442550 0.1025454 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= 268 268 269 269 269 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13981 LenP2D= 43571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.57D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1142.07467691866 -1142.10036235132 -0.025685432663 -1141.61237061946 0.487991731858 -1142.32888012500 -0.716509505531 -1142.40270143890 -0.073821313907 -1142.46665991065 -0.063958471749 -1142.54675431077 -0.080094400114 -1142.55052255850 -0.003768247738 -1142.55125969382 -0.000737135314 -1142.55153945464 -0.000279760820 -1142.55156015158 -0.000020696946 -1142.55157211850 -0.000011966920 -1142.55176358745 -0.000191468944 -1142.55177176241 -0.000008174967 -1142.55176757000 0.000004192410 -1142.55177294602 -0.000005376013 -1142.55177312502 -0.000000179000 -1142.55177312931 -0.000000004288 -1142.55177312960 -0.000000000291 -1142.55177312968 -0.000000000083 -1142.55177312969 -0.000000000012 -1142.55177313 21 1.138357865623e+03 -6.785660704865e+03 2.444941131658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25881688e+00 -7.65744396e-02 7.43513030e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 6 6 6 6 6 6 6 6 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 0.006144935 0.006244358 -0.004939288 -0.046210032 -0.058994337 -0.014856493 -0.065092817 0.032649551 -0.024863842 -0.067729774 -0.027349003 0.000292975 -0.027856365 -0.022115730 0.003154476 0.005193608 0.004277620 0.001528819 -0.003896543 0.006105504 0.012410588 0.015769409 0.005007322 -0.001108736 0.026930704 0.020343326 -0.004417861 0.041970344 0.046048792 0.014854043 0.036381903 -0.028300534 0.019550118 -0.009052526 -0.000687676 -0.000899785 0.012442286 -0.002990501 0.003661429 0.008379419 -0.011075703 0.002266558 -0.001484757 0.008507972 0.004610528 -0.002920431 -0.007976675 -0.007252307 0.004835297 0.012584762 -0.000406752 -0.008216387 -0.018032870 0.000849260 0.006387468 0.004213882 0.007946620 0.001902782 -0.006880080 -0.008356238 -0.007704134 0.008019911 -0.000776490 0.012038793 -0.000917740 0.000489736 -0.009997687 0.003434492 -0.000850436 0.058513539 0.035091219 -0.001282530 0.010037573 -0.015476339 -0.000838089 0.000130922 -0.002005478 -0.007922579 0.004128801 -0.004232795 0.000103161 0.003190774 -0.002040758 0.004488056 -0.001523542 0.002741518 0.003145845 -0.001981940 -0.000410888 -0.000762777 -0.000579305 -0.002262939 0.000465186 0.004050018 0.004910978 -0.000381964 0.002085828 0.001376477 0.002780460 0.001461771 -0.001883710 -0.002603283 -0.002084560 0.004000465 -0.000160501 -0.007332529 0.001669035 -0.001841233 0.003293777 -0.000397559 -0.000074887 -0.002824728 -0.000916089 -0.000037563 0.002090906 0.003760361 -0.002072614 -0.002491074 0.001583984 0.000264937 0.001618274 0.002375878 0.003843452 0.067729774 0.016633800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.57728132110 -1142.57731976674 -0.000038445646 -1142.57731617179 0.000003594951 -1142.57732026621 -0.000004094423 -1142.57732034205 -0.000000075832 -1142.57732037205 -0.000000030002 -1142.57732037488 -0.000000002833 -1142.57732037512 -0.000000000235 -1142.57732037511 0.000000000005 -1142.57732037508 0.000000000030 -1142.57732038 10 1.137157706057e+03 -6.760650773774e+03 2.433099384573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822321 -18.787470 -18.777919 -18.733273 -14.032115 -14.029660 -10.042544 -10.024442 -10.003365 -9.990008 -9.983625 -9.960935 -9.957077 -9.954358 -9.951920 -9.948697 -9.945233 -9.942500 -9.940365 -9.939943 -9.915160 -9.910520 -9.907931 -9.903106 -9.894450 -1.021788 -0.982351 -0.957046 -0.946343 -0.886751 -0.852371 -0.813984 -0.777295 -0.757832 -0.721666 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0.287434 0.293157 0.299384 0.303290 0.304729 0.311869 0.313105 0.321172 0.326911 0.330017 0.335333 0.341815 0.346896 0.348994 0.352009 0.353721 0.356066 0.364337 0.366335 0.369849 0.375558 0.379222 0.384742 0.389341 0.394112 0.397461 0.403364 0.407581 0.414518 0.420751 0.421991 0.425972 0.435376 0.444740 0.453292 0.458548 0.465503 0.469752 0.488092 0.494697 0.498013 0.502546 0.516957 0.524545 0.536774 0.555202 0.559879 0.569417 0.576864 0.586631 0.594570 0.601293 0.607399 0.616882 0.629799 0.636932 0.650721 0.662359 0.666676 0.690638 0.701987 0.707361 0.725469 0.752586 0.760987 0.773068 0.779558 0.790536 0.818357 0.821535 0.826776 0.834230 0.850062 0.868745 0.879281 0.887015 0.899265 0.907367 0.918232 0.925893 0.931551 0.943870 0.954367 0.974372 0.975926 0.985846 1.002405 1.014780 1.024355 1.043827 1.049163 1.070227 1.071917 1.080610 1.105725 1.117128 1.131256 1.137921 1.154696 1.177878 1.193560 1.202158 1.217484 1.266700 1.279098 1.300592 1.307730 1.345786 1.362600 1.434158 1.441261 1.457153 1.475328 1.509779 1.642817 1.677517 1.707812 1.744566 22.262188 22.312798 22.411349 22.420186 22.468781 22.518422 22.523638 22.544631 22.564913 22.573177 22.581656 22.626755 22.644530 22.662961 22.666586 22.672284 22.683497 22.744234 22.772514 31.518252 31.540740 41.480179 41.530138 41.544724 41.548466 29.115878 29.116524 29.116608 29.117512 22.043598 22.044036 15.955544 15.955587 15.958738 15.958192 15.954724 15.955333 15.953982 15.955139 15.953498 15.954405 15.955929 15.955369 15.955149 15.954758 15.955699 15.953877 15.955532 15.953997 15.954741 2.453674 2.616588 2.728777 2.447122 1.984154 2.137042 1.514904 1.622880 1.629733 1.655797 1.623643 1.691194 1.643289 1.679432 1.666299 1.695936 1.526933 1.522601 1.717895 1.580043 1.440518 1.614021 1.477301 1.214526 1.575973 1.494601 1.325919 1.489596 1.539237 1.459353 1.424369 1.497095 1.417115 1.487151 1.297342 1.306885 1.374482 1.548634 1.721240 1.551878 1.688275 1.590171 1.205623 1.366140 1.444702 1.529123 1.760619 1.432285 1.760818 1.750315 1.683547 1.458647 1.323871 2.244215 1.658550 1.355834 1.252278 2.174639 2.237686 1.570552 1.925909 2.334980 1.730556 1.811681 1.880213 1.390666 1.757856 1.705314 1.753251 1.990311 1.947975 2.176326 1.296724 1.515776 1.353047 1.427695 1.466415 1.598407 1.289136 1.284360 1.813110 1.325490 1.361540 2.155075 1.399421 2.049743 1.364088 1.667985 1.327423 1.433163 1.594088 1.310254 1.230130 1.672460 1.646401 1.546860 1.365106 1.529970 1.445328 1.764605 1.643369 1.514211 1.339059 1.378435 1.438859 1.490507 1.645871 1.385384 1.328263 1.933416 1.455463 1.372289 1.468280 1.718813 1.618663 1.600247 1.442735 1.655478 1.632120 1.774080 1.489595 1.856421 2.084454 1.873446 1.761240 1.711866 1.716655 1.592870 1.639074 1.651801 1.781341 1.918215 1.628466 1.896144 1.920739 1.705297 1.834376 2.140453 2.063624 1.852257 2.438381 2.039253 1.945090 1.708960 2.295800 2.065719 1.923620 1.855611 1.733139 1.947025 2.137832 2.037245 1.766479 2.070920 2.421217 2.713320 2.408996 2.423225 2.185920 2.484882 2.143680 2.153494 2.030575 2.688426 2.651311 2.644927 2.264400 2.716417 2.074399 2.255572 2.408078 2.603470 2.212684 2.538032 2.389247 2.686682 2.670762 2.698770 2.481624 2.691426 2.625628 2.645270 2.362490 2.600602 2.557087 2.600137 2.706502 2.647855 2.927355 2.816164 2.820794 2.879814 2.923250 2.887297 2.891250 2.858077 2.946587 2.899152 2.910218 2.869863 2.964232 2.853029 2.900474 2.807040 2.809631 2.992749 2.602338 2.952838 2.772192 2.624843 2.862250 2.891238 2.745107 2.807471 2.718495 2.775354 2.691468 2.773461 2.846722 2.803135 2.881608 3.109257 3.053375 3.395851 3.125084 3.206210 3.338351 3.779508 5.072754 5.007897 5.101351 5.301468 57.412279 57.411536 57.408134 57.405344 57.411775 57.404111 57.401210 57.402283 57.405910 57.403091 57.402556 57.387079 57.396281 57.391925 57.394814 57.397311 57.394903 57.380413 57.381653 80.072053 80.067716 105.848328 105.844333 105.840369 105.845875 1.137157706057D+03 PT14527.500S 2018-02-27T07:54:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C C C C C C C 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 -0.191617 -0.152614 -0.177296 -0.223147 0.032256 -0.468205 -0.305935 -0.330119 -0.183585 0.084855 0.170343 0.335155 0.098668 0.253302 -0.370607 -0.371806 -0.275840 -0.321626 -0.241238 -0.224358 -0.272337 -0.224877 -0.236520 0.224010 -0.815451 0.281002 0.236746 0.245491 0.245819 0.266476 0.273208 0.312244 0.241130 0.243055 0.235708 0.382661 0.242726 0.232376 0.249332 0.254950 0.245667 0.00000 -14.02966 -10.04254 -10.02444 -10.00337 -9.99001 -9.98363 -9.96093 -9.95708 -9.95436 -9.95192 -9.94870 -9.94523 -9.94250 -9.94037 -9.93994 -9.91516 -9.91052 -9.90793 -9.90311 -9.89445 -1.02179 -0.98235 -0.95705 -0.94634 -0.88675 -0.85237 -0.81398 -0.77729 -0.75783 -0.72167 -0.71126 -0.69875 -0.68992 -0.66015 -0.64848 -0.62467 -0.59134 -0.58318 -0.57355 -0.57121 -0.52919 -0.51365 -0.50895 -0.50507 -0.49063 -0.47200 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0.42597 0.43538 0.44474 0.45329 0.45855 0.46550 0.46975 0.48809 0.49470 0.49801 0.50255 0.51696 0.52455 0.53677 0.55520 0.55988 0.56942 0.57686 0.58663 0.59457 0.60129 0.60740 0.61688 0.62980 0.63693 0.65072 0.66236 0.66668 0.69064 0.70199 0.70736 0.72547 0.75259 0.76099 0.77307 0.77956 0.79054 0.81836 0.82153 0.82678 0.83423 0.85006 0.86874 0.87928 0.88702 0.89926 0.90737 0.91823 0.92589 0.93155 0.94387 0.95437 0.97437 0.97593 0.98585 1.00240 1.01478 1.02436 1.04383 1.04916 1.07023 1.07192 1.08061 1.10573 1.11713 1.13126 1.13792 1.15470 1.17788 1.19356 1.20216 1.21748 1.26670 1.27910 1.30059 1.30773 1.34579 1.36260 1.43416 1.44126 1.45715 1.47533 1.50978 1.64282 1.67752 1.70781 1.74457 22.26219 22.31280 22.41135 22.42019 22.46878 22.51842 22.52364 22.54463 22.56491 22.57318 22.58166 22.62676 22.64453 22.66296 22.66659 22.67228 22.68350 22.74423 22.77251 31.51825 31.54074 41.48018 41.53014 41.54472 41.54847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82232 -18.78747 -18.77792 -18.73327 -14.03211 -14.02966 -10.04254 -10.02444 -10.00337 -9.99001 -9.98363 -9.96093 -9.95708 -9.95436 -9.95192 -9.94870 -9.94523 -9.94250 -9.94037 -9.93994 -9.91516 -9.91052 -9.90793 -9.90311 -9.89445 -1.02179 -0.98235 -0.95705 -0.94634 -0.88675 -0.85237 -0.81398 -0.77729 -0.75783 -0.72167 -0.71126 -0.69875 -0.68992 -0.66015 -0.64848 -0.62467 -0.59134 -0.58318 -0.57355 -0.57121 -0.52919 -0.51365 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13248 0.85919 0.96114 0.89206 1.00840 1.14151 1.24142 0.18941 0.35008 0.42841 1.13251 0.85916 0.97167 0.87972 1.20654 1.18525 0.97956 0.35120 0.32464 0.33968 1.13254 0.85911 0.97857 0.86369 1.10802 1.17368 1.08976 0.28262 0.34280 0.38487 1.13251 0.85921 0.97234 0.86157 1.09330 1.26245 1.02376 0.26376 0.40666 0.38386 1.15950 0.83055 0.86664 0.69776 1.00194 1.13784 0.85219 -0.08828 0.27537 0.27317 1.15915 0.83105 0.82689 0.75078 1.01956 0.97657 1.12614 0.23010 0.07224 0.45278 1.17422 0.81390 0.71804 0.67158 0.88733 0.87960 0.89825 0.07578 0.06374 0.12406 1.17443 0.81412 0.74717 0.64912 0.85759 0.78467 0.93541 0.11402 0.09983 0.14244 1.17434 0.81404 0.75266 0.47428 0.89110 0.86867 0.81261 -0.02425 0.17245 0.21722 1.17463 0.81369 0.78961 0.38164 0.88611 0.87765 0.69134 0.02637 0.06063 0.16360 1.17463 0.81382 0.80427 0.22978 0.80152 0.87930 0.76653 0.03838 0.14945 0.14985 1.17437 0.81386 0.75331 0.46581 0.88594 0.91175 0.80820 -0.07998 -0.19345 0.15812 1.17429 0.81403 0.75589 0.38513 0.82862 0.92847 0.84560 -0.01355 -0.04185 0.23380 1.17441 0.81389 0.76693 0.37110 0.91002 0.86871 0.78204 -0.07971 -0.04322 0.18782 1.17439 0.81398 0.75402 0.57030 0.90738 0.92375 0.77627 0.04553 0.17588 0.20147 1.17441 0.81400 0.75643 0.55933 0.92156 0.91292 0.76735 0.10187 0.12270 0.21045 1.17440 0.81397 0.75923 0.54685 0.91336 0.95328 0.74273 -0.00772 0.16588 0.21694 1.17434 0.81406 0.75211 0.54974 0.88865 0.97228 0.76909 0.04266 0.13209 0.23009 1.17441 0.81410 0.75464 0.53595 0.90864 0.91331 0.78528 0.08510 0.05453 0.22434 1.17441 0.81413 0.75604 0.53612 0.90078 0.92888 0.77626 0.00282 0.14302 0.19232 1.17439 0.81414 0.75273 0.54006 0.91784 0.92543 0.77019 0.05588 0.06151 0.24471 1.17445 0.81412 0.76100 0.53640 0.92683 0.90115 0.76138 0.14558 0.00378 0.19330 1.17444 0.81408 0.75860 0.55193 0.94126 0.91710 0.73279 0.13835 -0.05061 0.23588 1.17459 0.81415 0.79509 0.25051 0.89175 0.84462 0.72862 0.02958 0.10616 0.15943 1.17418 0.81429 0.72466 0.72997 0.88574 0.92648 0.92973 0.17599 0.21265 0.22882 0.50893 0.21825 0.51494 0.24570 0.51191 0.24233 0.51822 0.24451 0.50983 0.21686 0.50728 0.19607 0.50417 0.18139 0.51464 0.24709 0.51440 0.24483 0.51475 0.25198 0.47051 0.12581 0.51437 0.24432 0.51511 0.25392 0.50816 0.23533 0.50467 0.24387 0.50392 0.25053 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 35 36 37 38 39 40 41 O O O O N N C C C C C C C C 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 -0.204102 -0.229933 -0.215659 -0.259430 -0.006689 -0.445263 -0.306496 -0.318809 -0.153119 0.134729 0.192471 0.302079 0.089564 0.248006 -0.342978 -0.341022 -0.278924 -0.325109 -0.250297 -0.224771 -0.256858 -0.217993 -0.213827 0.205506 -0.802501 0.272825 0.239367 0.245759 0.237272 0.273314 0.296651 0.314432 0.238271 0.240774 0.233275 0.403686 0.241307 0.230973 0.256503 0.251461 0.245556 0.00000 3.21441034e+00 -1.09387768e-01 5.62715710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1702 -0.2780 1.4303 8.2991 -117.9890 -162.8802 -147.2569 -10.3801 1.5413 8.8959 24.7197 -20.1715 -4.5482 -10.3801 1.5413 8.8959 122.6512 -109.9856 -20.2236 97.6647 32.5892 42.1285 6.8458 -14.5551 21.5449 -8.7188 -7620.5368 -4439.3735 -514.0020 -300.4940 238.6191 -125.1945 379.2777 122.1958 185.7412 -2205.7978 -1661.7020 -764.2817 125.2123 34.1881 69.3773 0 -1142.5773204 5.113E-9 2.997E-5 18.3785055,-14.9970182,-3.3814873,-7.7173204,1.1459298,6.6139039 C01 [X(C19H16N2O4)] 3.2144103 -0.1093878 0.5627157 @ 0.000059819 0.000004477 0.000019682 0.000028218 -0.000010461 0.000024020 -0.000025803 0.000017132 0.000005499 -0.000034543 -0.000034601 0.000029005 -0.000019450 -0.000066947 0.000003126 -0.000035029 -0.000060073 0.000058892 -0.000018520 -0.000031689 -0.000019253 0.000023039 0.000057578 -0.000003071 0.000012641 0.000142999 -0.000052368 -0.000061394 -0.000010106 -0.000003980 -0.000023113 -0.000063784 0.000030303 0.000012191 -0.000006209 -0.000018773 0.000031717 0.000104958 0.000042240 0.000051758 -0.000077680 -0.000034509 0.000042291 0.000006132 0.000007619 -0.000009003 0.000007476 -0.000020429 -0.000000997 -0.000002446 -0.000010597 -0.000029587 -0.000024298 0.000029278 -0.000015997 0.000033026 0.000008339 0.000015225 -0.000010417 0.000000831 -0.000012846 -0.000003701 0.000000208 0.000005906 -0.000017992 -0.000001145 0.000007110 0.000001129 0.000005297 -0.000001443 0.000064474 -0.000070270 0.000011981 -0.000045368 0.000020101 0.000005263 -0.000021273 0.000022588 -0.000011195 0.000000392 -0.000026377 -0.000003044 -0.000023265 -0.000010447 -0.000003136 -0.000002501 0.000002571 -0.000004089 0.000004251 -0.000001752 -0.000000204 -0.000000410 0.000006522 0.000002860 0.000003893 -0.000008339 0.000004419 -0.000001715 -0.000004561 0.000000146 -0.000001987 -0.000007731 -0.000002832 0.000003507 0.000005838 -0.000011151 0.000043796 -0.000018988 0.000004661 -0.000002280 -0.000007632 -0.000003401 -0.000000212 0.000007131 0.000008344 0.000005434 -0.000002576 -0.000013346 0.000012981 -0.000000827 0.000012531 0.000005779 -0.000005465 320.21429999999975 AuxInfo=1/0/N:25,22,19,20,23,21,15,16,18,17,8,24,12,7,14,13,9,10,11,6,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1,24.1/rA:41OO1O1O1N2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s2s7;s1s3s9;s10;s5;s6s13;s12;s12;s13;s14;s15;s16;s17;s19s20;s18s21;s4s6;s24;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s6;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000264175 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:25,22,19,20,23,21,15,16,18,17,8,24,12,7,14,13,9,10,11,6,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1,24.1/rA:41OO1O1O1N2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s2s7;s1s3s9;s10;s5;s6s13;s12;s12;s13;s14;s15;s16;s17;s19s20;s18s21;s4s6;s24;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s6;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30159.inp" -scrdir="/scratch/" chk=000264175-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 000264175 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 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 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| 0.000154 0.000050 0.106438 0.027041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.949268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2047.8164136861 282 664 282 88 88 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 41 41 41 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 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:25,22,19,20,23,21,15,16,18,17,8,24,12,7,14,13,9,10,11,6,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1,24.1/rA:41OO1O1O1N2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s2s7;s1s3s9;s10;s5;s6s13;s12;s12;s13;s14;s15;s16;s17;s19s20;s18s21;s4s6;s24;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s6;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.427714 0.000000 2.323828 5.294789 0.000000 8.359263 5.197767 7.718782 0.000000 3.634468 2.861386 3.190307 4.933302 0.000000 6.043663 3.232912 5.565871 2.350590 2.619560 0.000000 2.423810 2.448483 3.660069 6.839118 2.477784 4.528545 0.000000 1.491328 3.407286 3.561644 8.016532 3.601600 5.717583 1.558400 0.000000 2.376331 2.930706 2.509833 6.147112 1.297807 3.803811 1.531733 2.399448 0.000000 3.773485 1.266429 4.998303 6.241871 2.997239 4.133422 1.538226 2.577552 2.618504 0.000000 1.421822 4.218698 1.244261 7.346590 2.560119 5.062340 2.446240 2.383141 1.513569 3.807155 0.000000 4.727835 2.405383 6.257468 7.251958 4.399230 5.336606 2.605319 3.341935 3.965579 1.499745 5.032862 0.000000 4.595460 3.979007 3.438123 4.402592 1.394023 2.420706 3.850311 4.841956 2.494494 4.334564 3.296214 5.738502 0.000000 5.844378 4.129889 4.843508 2.978784 2.377185 1.405392 4.761607 5.867782 3.640639 4.812050 4.636665 6.144113 1.451416 0.000000 4.800523 3.707235 6.523619 8.485411 5.158777 6.487164 3.007652 3.481259 4.498431 2.570663 5.320203 1.423168 6.532940 7.134600 0.000000 6.002280 2.816798 7.484229 7.218433 5.329833 5.645978 3.896885 4.583833 5.115706 2.505352 6.270850 1.423700 6.566174 6.693700 2.451952 0.000000 4.858568 5.294591 3.061221 5.408262 2.525773 3.731625 4.721700 5.490068 3.223658 5.506769 3.440996 6.903612 1.426286 2.484977 7.538190 7.850665 0.000000 7.019357 5.510837 5.684997 2.921329 3.691420 2.497464 6.135718 7.192042 4.917886 6.229691 5.724801 7.547841 2.482687 1.418478 8.531361 8.048167 2.856849 0.000000 6.095491 4.864474 7.899673 9.512194 6.525770 7.661980 4.417764 4.768520 5.907207 3.854535 6.703776 2.459264 7.885157 8.405642 1.410720 2.825894 8.913453 9.790480 0.000000 7.078166 4.223646 8.706874 8.399902 6.659292 6.962146 5.062983 5.621881 6.387218 3.809548 7.477832 2.459084 7.910079 8.032403 2.828765 1.407035 9.176394 9.369998 2.450644 0.000000 6.217123 6.412221 4.271037 5.359613 3.772622 4.245155 6.090061 6.877072 4.605177 6.762971 4.802633 8.158931 2.452498 2.843193 8.853164 9.013041 1.405319 2.466568 10.210421 10.346503 0.000000 7.120743 5.073351 8.891865 9.477224 7.175468 7.870585 5.275429 5.700863 6.723420 4.339300 7.666591 2.840627 8.494975 8.804144 2.447878 2.445441 9.653384 10.169477 1.414226 1.416558 10.892400 0.000000 7.163506 6.493728 5.439111 4.285510 4.214170 3.758620 6.679581 7.610077 5.289586 7.059802 5.778515 8.429983 2.829927 2.440736 9.283024 9.091408 2.447042 1.409405 10.594967 10.424818 1.419520 11.116019 0.000000 7.325866 3.941265 6.943692 1.267728 3.992262 1.397222 5.675901 6.864040 5.130330 4.992899 6.418339 5.993589 3.770911 2.525898 7.244788 5.984182 4.996252 3.079751 8.280221 7.201563 5.278620 8.264374 4.482758 0.000000 7.612782 3.555769 7.681112 2.448860 4.641728 2.454063 5.710774 6.865272 5.564734 4.661313 6.946600 5.364750 4.827967 3.821248 6.697422 5.026149 6.179463 4.579258 7.558607 6.125957 6.654582 7.315227 5.969231 1.526005 0.000000 2.867938 3.242128 4.017876 7.388852 3.001173 5.110336 1.108461 2.179291 2.147175 2.163736 2.912404 2.741859 4.315108 5.275078 2.687727 4.129538 5.067805 6.606741 4.039001 5.111000 6.426603 5.077034 7.080116 6.251279 6.291206 0.000000 2.096530 4.145153 4.330003 8.963931 4.549752 6.670800 2.247321 1.099794 3.336934 3.118287 3.229200 3.411301 5.825320 6.864639 3.124189 4.676065 6.433587 8.202216 4.243233 5.485321 7.834354 5.308409 8.609540 7.781415 7.672278 2.428552 0.000000 2.111810 3.229271 4.042336 7.901728 3.936375 5.706599 2.218681 1.104540 2.905687 2.704164 2.936593 3.501826 5.108129 5.979843 3.916116 4.502041 5.846497 7.294833 5.122042 5.580583 7.176533 5.844701 7.800561 6.746996 6.651342 3.086598 1.807089 0.000000 4.129346 4.078397 5.850483 8.784903 4.925099 6.646015 2.655645 3.003566 4.094131 2.823503 4.703475 2.196798 6.287879 7.086158 1.095068 3.453795 7.127845 8.461749 2.161427 3.923600 8.479761 3.430741 9.061665 7.569870 7.227102 2.069699 2.508010 3.701521 0.000000 6.291807 2.451524 7.579593 6.431826 5.192062 5.058122 4.195897 4.941065 5.179474 2.668093 6.412613 2.167684 6.303151 6.230930 3.435133 1.094888 7.658975 7.531823 3.920569 2.184927 8.729913 3.446103 8.666824 5.221889 4.139128 4.630731 5.239396 4.694664 4.350031 0.000000 4.240344 5.596137 2.200934 6.437269 2.805489 4.595724 4.543192 5.104503 3.058995 5.592164 2.839818 6.948711 2.177697 3.471811 7.411072 8.036816 1.092578 3.949263 8.796079 9.326461 2.178557 9.666614 3.443870 5.926954 6.998682 4.802715 5.971418 5.570303 6.861332 7.971388 0.000000 7.953291 5.951305 6.732791 2.208564 4.542899 2.746139 6.906505 8.007627 5.803067 6.797909 6.707344 8.041589 3.466375 2.167253 9.111971 8.371718 3.947919 1.091184 10.307591 9.657180 3.463151 10.555835 2.190494 2.793742 4.311036 7.397556 9.016898 8.037628 9.149506 7.752346 5.040231 0.000000 6.473921 5.835955 8.318638 10.470818 7.237506 8.567107 5.049778 5.265270 6.525547 4.741654 7.171644 3.450106 8.594356 9.217773 2.174565 3.920914 9.521457 10.592047 1.095023 3.443192 10.838579 2.178906 11.314628 9.248869 8.588870 4.508698 4.563382 5.732884 2.481838 5.015580 9.307635 11.160158 0.000000 8.054715 4.871681 9.643312 8.621206 7.451476 7.433960 6.029945 6.591769 7.284617 4.677355 8.421192 3.450326 8.636394 8.608844 3.923820 2.172446 9.956213 9.896196 3.442815 1.095056 11.066804 2.180972 11.032482 7.479454 6.245690 6.143410 6.500518 6.447094 5.018629 2.521466 10.183861 10.077253 4.347903 0.000000 6.696520 7.400650 4.544400 6.373692 4.680836 5.339806 6.860899 7.530457 5.355032 7.671415 5.300489 9.061119 3.444326 3.937924 9.665906 9.984435 2.168176 3.454052 11.030886 11.308083 1.094788 11.788143 2.185464 6.357897 7.746739 7.136802 8.447077 7.875225 9.205485 9.747273 2.510108 4.365434 11.597734 12.063678 0.000000 5.282704 2.224414 5.152277 3.253863 2.085417 1.034561 3.591525 4.800727 3.087167 3.101241 4.454929 4.326599 2.464971 2.043097 5.488207 4.706722 3.887331 3.363193 6.681087 6.053542 4.697185 6.923807 4.482297 2.098185 2.560420 4.218991 5.719027 4.794565 5.667587 4.190642 4.560934 3.752105 7.592405 6.594472 5.769847 0.000000 8.121174 6.143889 9.938091 10.415347 8.257495 8.897139 6.344715 6.711315 7.802657 5.434676 8.716996 3.936103 9.570773 9.856555 3.439731 3.437829 10.726049 11.208611 2.179188 2.182287 11.959418 1.095478 12.170162 9.224580 8.207320 6.092938 6.234923 6.850211 4.330844 4.354170 10.731342 11.565457 2.509268 2.513064 12.852451 7.969679 0.000000 8.203850 7.529674 6.383350 4.723788 5.309116 4.653478 7.775246 8.692789 6.379936 8.135225 6.812179 9.494615 3.925804 3.429681 10.359505 10.114133 3.436503 2.164032 11.659659 11.439532 2.180950 12.156792 1.095892 5.168127 6.689759 8.161938 9.694592 8.867106 10.143523 9.651830 4.347208 2.515324 12.380792 12.012849 2.512565 5.462842 13.202819 0.000000 6.803118 2.559252 7.144754 3.350210 4.185107 2.557123 4.857149 5.937686 4.910200 3.689818 6.290759 4.364496 4.664112 3.950147 5.737196 4.029280 6.074421 4.971616 6.613296 5.200491 6.763177 6.390550 6.291440 2.204569 1.102646 5.491537 6.703058 5.681239 6.301229 3.130593 6.763568 4.922624 7.660464 5.393268 7.853176 2.215071 7.318096 7.129763 0.000000 8.359726 4.291733 8.443297 2.675748 5.532394 3.264052 6.573863 7.602419 6.424399 5.472962 7.734983 6.135388 5.639206 4.555177 7.514522 5.643085 6.944830 5.141952 8.318698 6.675806 7.324594 7.956072 6.536179 2.150535 1.102438 7.236421 8.423491 7.256998 8.102662 4.648220 7.793805 4.720607 9.378901 6.654235 8.402460 3.458728 8.803764 7.163422 1.802824 0.000000 8.215679 4.094078 8.318430 2.853695 5.168886 3.087595 6.131420 7.406290 6.099261 5.032285 7.554404 5.515960 5.392392 4.391480 6.763347 5.078841 6.731322 5.088616 7.495860 6.019423 7.183344 7.174499 6.469344 2.157445 1.105515 6.547816 8.127341 7.301235 7.342937 4.274685 7.548418 4.763006 8.499685 6.072050 8.266745 3.184963 7.993524 7.151504 1.796570 1.777739 0.000000 C19H16N2O4 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 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:25,22,19,20,23,21,15,16,18,17,8,24,12,7,14,13,9,10,11,6,5,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1,24.1/rA:41OO1O1O1N2NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s5s7;s2s7;s1s3s9;s10;s5;s6s13;s12;s12;s13;s14;s15;s16;s17;s19s20;s18s21;s4s6;s24;s7;s8;s8;s15;s16;s17;s18;s19;s20;s21;s6;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3048628 0.1442550 0.1025454 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= 16653 NPrTT= 86478 LenC2= 13981 LenP2D= 43571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.57D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1142.11014923457 -1142.12046729537 -0.010318060802 -1142.01560638101 0.104860914367 -1140.24260784927 1.772998531735 -1140.24253740820 0.000070441075 -1137.73800865000 2.504528758198 -1139.70309580653 -1.965087156527 -1117.33264629117 22.370449515354 -1139.37886137358 -22.046215082413 -1141.97330771939 -2.594446345810 -1142.15876959480 -0.185461875408 -1142.49387082455 -0.335101229751 -1142.52849258000 -0.034621755443 -1142.57404781646 -0.045555236461 -1142.57662615735 -0.002578340894 -1142.57723927550 -0.000613118147 -1142.57733561270 -0.000096337196 -1142.57734886347 -0.000013250771 -1142.57735287802 -0.000004014558 -1142.57735708489 -0.000004206868 -1142.57735782480 -0.000000739908 -1142.57735809466 -0.000000269863 -1142.57735811120 -0.000000016534 -1142.57735811437 -0.000000003174 -1142.57735811442 -0.000000000045 -1142.57735811448 -0.000000000065 -1142.57735811456 -0.000000000075 -1142.57735811 27 1.137157536629e+03 -6.760650627788e+03 2.433099319358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.27D+03 1.76D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 3.09D+02 3.52D+00. 123 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.01D+00 7.19D-02. 123 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.72D-04 1.62D-03. 103 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.65D-07 2.95D-05. 20 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.73D-11 3.53D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.74D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 618 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.345 -6.618 285.994 4.291 15.213 121.135 753.732 -83.331 624.319 5.213 47.258 217.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7208.100S 2018-02-27T08:24:36.000+01:00 -18.82233 -18.78747 -18.77793 -18.73328 -14.03212 -14.02966 -10.04255 -10.02444 -10.00338 -9.99001 -9.98362 -9.96093 -9.95707 -9.95435 -9.95192 -9.94869 -9.94523 -9.94250 -9.94037 -9.93994 -9.91515 -9.91052 -9.90793 -9.90311 -9.89445 -1.02180 -0.98235 -0.95706 -0.94635 -0.88675 -0.85237 -0.81399 -0.77729 -0.75783 -0.72166 -0.71126 -0.69875 -0.68992 -0.66015 -0.64849 -0.62467 -0.59134 -0.58318 -0.57355 -0.57121 -0.52919 -0.51365 -0.50895 -0.50507 -0.49063 -0.47200 -0.46948 -0.45073 -0.43555 -0.42773 -0.42106 -0.41827 -0.41155 -0.41149 -0.40814 -0.40226 -0.39851 -0.39136 -0.39082 -0.37956 -0.37788 -0.36985 -0.36364 -0.35545 -0.35110 -0.34560 -0.33946 -0.33485 -0.33227 -0.32894 -0.32221 -0.31497 -0.30249 -0.27069 -0.26789 -0.26512 -0.26173 -0.25642 -0.24176 -0.23310 -0.20931 -0.19962 -0.19403 -0.13154 -0.12135 -0.07289 -0.05081 -0.04053 -0.03700 0.00165 0.00539 0.02556 0.05031 0.06418 0.07648 0.08469 0.09487 0.09928 0.10258 0.10912 0.11173 0.11603 0.12217 0.12442 0.13623 0.13788 0.13946 0.15143 0.15438 0.16229 0.16571 0.16857 0.17038 0.17476 0.18082 0.18308 0.19389 0.20245 0.20589 0.20776 0.21411 0.22383 0.22711 0.23647 0.24281 0.24379 0.24640 0.24965 0.25626 0.26008 0.26521 0.27199 0.27295 0.27763 0.28743 0.29313 0.29938 0.30326 0.30471 0.31185 0.31310 0.32115 0.32691 0.33002 0.33534 0.34182 0.34689 0.34897 0.35198 0.35376 0.35606 0.36435 0.36635 0.36985 0.37558 0.37922 0.38474 0.38932 0.39411 0.39752 0.40337 0.40761 0.41454 0.42076 0.42199 0.42600 0.43539 0.44475 0.45328 0.45856 0.46551 0.46977 0.48806 0.49470 0.49802 0.50255 0.51695 0.52454 0.53678 0.55520 0.55988 0.56944 0.57689 0.58663 0.59456 0.60129 0.60740 0.61691 0.62987 0.63698 0.65075 0.66234 0.66663 0.69064 0.70193 0.70736 0.72545 0.75259 0.76099 0.77306 0.77955 0.79052 0.81837 0.82154 0.82680 0.83422 0.85009 0.86880 0.87928 0.88701 0.89927 0.90736 0.91823 0.92589 0.93154 0.94389 0.95436 0.97439 0.97593 0.98588 1.00244 1.01479 1.02438 1.04382 1.04918 1.07025 1.07192 1.08067 1.10572 1.11713 1.13125 1.13791 1.15469 1.17784 1.19354 1.20214 1.21747 1.26672 1.27910 1.30060 1.30773 1.34582 1.36260 1.43417 1.44127 1.45717 1.47534 1.50975 1.64281 1.67752 1.70782 1.74457 22.26219 22.31280 22.41135 22.42018 22.46878 22.51842 22.52364 22.54463 22.56492 22.57318 22.58166 22.62675 22.64453 22.66296 22.66659 22.67229 22.68350 22.74424 22.77252 31.51824 31.54074 41.48017 41.53013 41.54471 41.54846 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 35 36 37 38 39 40 41 O O O O N N C C C C C C C C 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 -0.204120 -0.229978 -0.215662 -0.259365 -0.006831 -0.445119 -0.306432 -0.318812 -0.152943 0.134860 0.192437 0.301992 0.089532 0.247786 -0.342966 -0.340861 -0.278841 -0.324964 -0.250363 -0.224770 -0.256851 -0.217979 -0.213800 0.205252 -0.802509 0.272788 0.239368 0.245759 0.237245 0.273234 0.296610 0.314413 0.238302 0.240758 0.233291 0.403736 0.241286 0.230974 0.256508 0.251463 0.245572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.204120 -0.229978 -0.215662 -0.259365 -0.006831 -0.041383 -0.033644 0.166315 -0.152943 0.134860 0.192437 0.301992 0.089532 0.247786 -0.105721 -0.067627 0.017769 -0.010551 -0.012061 0.015988 -0.023560 0.023306 0.017174 0.205252 -0.048966 0.00000 3.20012191e+00 9.92243645e-02 -6.40733959e-01 3.93344826e+02 -6.61828144e+00 2.85994284e+02 4.29059904e+00 1.52129506e+01 1.21134664e+02 -0.0004 0.0003 0.0006 1.1665 3.7051 7.4544 17.8215 26.7579 39.7175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6993 26.7442 39.7031 55.1481 62.0014 70.5308 89.3120 95.5089 104.9341 121.6675 142.0067 145.4417 172.6579 182.5275 203.4658 213.8114 265.0556 285.2437 296.5306 337.7290 348.2922 381.5109 400.0082 416.4624 437.5463 456.9858 487.3867 494.7407 523.7062 540.5029 574.3450 597.7326 613.2233 623.7425 641.4601 646.1842 663.9680 679.8298 696.3457 707.4007 740.0341 759.1923 778.0761 784.5170 809.3704 822.4224 848.7549 856.0569 873.5498 895.6676 936.9776 944.4064 944.5079 956.7353 970.5810 986.5211 990.4324 992.0603 1001.5394 1006.2314 1008.8573 1013.3643 1029.2451 1034.1930 1039.1010 1046.1663 1088.9114 1109.9306 1132.9431 1172.5132 1174.2623 1176.8047 1193.4528 1210.7278 1217.5047 1230.0142 1250.1999 1268.8221 1294.7298 1306.6318 1322.5211 1336.6501 1363.6449 1389.2265 1389.6572 1435.6635 1436.5547 1453.9680 1460.7953 1472.5207 1476.5580 1479.5750 1503.9028 1560.0339 1563.6952 1592.1219 1596.0541 1610.0428 1620.0215 1640.2336 1672.4744 2982.2400 2995.5493 3025.9589 3089.1747 3114.3820 3114.6763 3134.3736 3136.0436 3141.9555 3152.5053 3157.2865 3162.1925 3173.4855 3181.0062 3194.7600 3348.6711 5.1650 6.5833 4.2853 7.1614 3.9358 3.4051 3.2574 3.9151 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