Gaussian 09 GINC-KIMIK2079 CBGUSER 000259317 EM64L-G09RevD.01 21-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 338.25099999999975 0 1 AuxInfo=1/0/N:24,25,26,27,5,7,22,20,21,23,17,19,6,10,8,16,14,15,9,18,11,12,13,4,2,3,1/E:(1,2)(8,9)(17,18)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s8s9;s1s9;s2s4;s3s4;s12;s13s14;s9;s8;s1s16;s11s17;s14;s15;s16;s18;s20;s21s24;s22;s23s26;s5;s5;s6;s6;s7;s7;s10;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22497.inp" -scrdir="/scratch/" chk=000259317.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 000259317 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 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 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 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 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 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 12 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 11 18 12 13 6 12 13 6 7 28 29 30 31 8 32 33 10 17 10 11 16 34 19 14 15 15 20 21 18 22 19 35 23 36 24 37 25 38 26 39 27 40 25 41 42 27 43 44 1.4121 1.4088 1.2026 1.2026 1.4815 1.4409 1.4408 1.536 1.5352 1.1088 1.1089 1.1148 1.1148 1.5055 1.1097 1.1096 1.4062 1.4087 1.39 1.4282 1.454 1.0879 1.3871 1.5033 1.5033 1.4234 1.3776 1.3776 1.429 1.3916 1.3995 1.0906 1.3883 1.0861 1.4159 1.0908 1.4159 1.0908 1.4009 1.0879 1.4004 1.0856 1.3897 1.0913 1.0913 1.404 1.0889 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 6 6 12 6 6 6 7 7 28 4 4 4 5 5 30 5 5 5 8 8 32 7 7 10 10 10 11 8 8 9 1 1 9 2 2 4 3 3 4 12 12 15 13 13 14 9 9 18 8 8 19 1 1 16 11 11 17 14 14 24 15 15 25 16 16 26 18 18 27 20 20 25 21 21 24 22 22 27 23 23 26 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 18 12 13 13 7 28 29 28 29 29 5 30 31 30 31 31 8 32 33 32 33 33 10 17 17 11 16 16 9 34 34 9 19 19 4 14 14 4 15 15 15 20 20 14 21 21 18 22 22 19 35 35 16 23 23 17 36 36 24 37 37 25 38 38 26 39 39 27 40 40 25 41 41 24 42 42 27 43 43 26 44 44 104.5916 123.6055 123.6057 112.6572 110.7846 110.1871 110.1747 109.933 109.9239 105.7179 110.9503 108.2799 108.2811 110.6827 110.6886 107.8505 110.5325 110.1317 110.1314 110.3114 110.4024 105.2091 119.5033 119.5301 120.9647 118.9945 135.233 105.7725 118.5124 120.9253 120.5621 111.8918 124.5304 123.5779 124.4635 130.7866 104.7461 124.4725 130.7747 104.7491 108.9184 129.8486 121.233 108.9174 129.8515 121.2311 105.8246 135.3639 118.8115 121.8026 119.3246 118.8727 111.9195 124.347 123.7334 116.1472 121.7728 122.08 117.6771 121.4644 120.8585 117.678 121.4641 120.8579 118.323 120.6933 120.9836 115.9574 121.7715 122.2711 121.0903 118.8758 120.0339 121.0905 118.8765 120.033 121.5389 119.298 119.1631 121.6357 119.0673 119.297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 18 18 11 11 12 12 12 13 13 13 6 6 13 13 6 6 12 12 7 7 7 28 28 28 29 29 29 6 6 6 28 28 28 29 29 29 5 5 32 32 33 33 7 7 17 17 7 7 10 10 11 11 16 16 10 10 16 16 10 10 11 11 1 1 9 9 2 2 4 4 3 3 4 4 12 12 20 20 12 12 15 15 13 13 14 14 9 9 22 22 9 9 18 18 8 8 35 35 1 1 16 16 14 14 37 37 15 15 38 38 16 16 39 39 18 18 40 40 20 20 41 41 22 22 43 43 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 11 11 18 18 6 6 6 6 6 6 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 17 17 17 17 10 10 10 10 11 11 11 11 16 16 16 16 19 19 19 19 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 27 27 27 27 9 19 16 23 5 30 31 5 30 31 2 14 2 14 3 15 3 15 4 30 31 4 30 31 4 30 31 8 32 33 8 32 33 8 32 33 10 17 10 17 10 17 9 34 9 34 19 35 19 35 8 34 8 34 1 19 1 19 18 22 18 22 17 36 17 36 15 20 15 20 14 21 14 21 13 21 13 21 24 37 24 37 25 38 25 38 1 23 1 23 26 39 26 39 11 36 11 36 27 40 27 40 25 41 25 41 24 42 24 42 27 43 27 43 26 44 26 44 21 42 21 42 23 44 23 44 -0.0374 179.9227 0.0101 -179.9833 88.0798 -150.2676 -33.5809 -87.44 34.2126 150.8993 3.5933 -177.0452 179.5506 -1.0879 -3.584 177.0469 -179.5413 1.0896 179.849 59.6143 -59.9109 -58.2758 -178.5105 61.9644 57.9936 -62.2411 178.2338 -179.802 -57.6556 57.9371 58.1739 -179.6796 -64.087 -57.7998 64.3467 179.9393 89.1715 -90.3281 -32.8693 147.6311 -148.7266 31.7738 -179.7874 0.0792 -0.2952 179.5715 179.8085 -0.0586 0.3163 -179.5507 0.0988 -179.7684 -179.9016 0.2312 -179.9507 0.0888 0.0496 -179.9109 179.96 -0.0533 -0.0404 179.9463 179.9686 -0.0727 -0.0758 179.8828 179.9405 -0.0167 0.6358 -179.3214 -179.9536 0.0064 -0.6404 179.3196 0.0028 -179.9612 179.9644 0.0003 -179.9962 -0.0182 0.0511 -179.9708 179.9929 0.0149 -0.0514 179.9706 0.0194 -179.9871 -179.9699 0.0236 179.9944 -0.0233 -0.0202 179.9621 -0.1249 179.9166 179.7428 -0.2157 179.9829 -0.0168 -0.0098 179.9905 -0.0514 179.9388 179.9704 -0.0394 0.051 -179.9389 -179.9709 0.0393 0.0051 179.9997 -179.9772 0.0175 -0.0064 179.9973 179.9933 -0.003 0.0004 179.9901 -179.9897 0.0 0.0089 -179.9948 -179.9858 0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 14540 LenP2D= 44964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.82D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00096 0.00298 0.00318 0.00858 0.01046 0.01186 0.01500 0.01601 0.01687 0.01711 0.01719 0.01853 0.01901 0.01945 0.01985 0.02010 0.02040 0.02046 0.02052 0.02063 0.02064 0.02066 0.02117 0.02132 0.02138 0.02156 0.02158 0.02171 0.02182 0.02198 0.02223 0.02269 0.03616 0.03737 0.04123 0.04138 0.04335 0.04814 0.05263 0.05483 0.08069 0.09213 0.09442 0.11999 0.12521 0.12795 0.14087 0.15948 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16020 0.16045 0.21774 0.21808 0.22000 0.22024 0.22304 0.22461 0.22586 0.22721 0.23631 0.24299 0.24525 0.24590 0.24661 0.24743 0.24893 0.24998 0.25000 0.25000 0.25060 0.27793 0.28930 0.29450 0.30800 0.31484 0.32087 0.32143 0.32348 0.32613 0.32634 0.32721 0.32781 0.34044 0.34615 0.34667 0.34699 0.34721 0.34737 0.34763 0.34886 0.34963 0.35058 0.35120 0.35180 0.35271 0.35322 0.36633 0.38722 0.39107 0.39967 0.40764 0.41887 0.42225 0.42596 0.42879 0.43235 0.43623 0.44191 0.45051 0.45719 0.45991 0.46678 0.47146 0.47428 0.47888 0.48354 0.49624 0.76810 1.03466 RFO step: Lambda=-8.93709429D-09. 1 2 0.00068687 0.00000027 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.68565 2.68367 2.37435 2.37425 2.77729 2.69443 2.69494 2.92117 2.93399 2.09040 2.09029 2.08885 2.08880 2.87706 2.09356 2.09392 2.67549 2.69781 2.67020 2.69284 2.76229 2.07183 2.64541 2.83315 2.83361 2.67725 2.65005 2.65043 2.69598 2.67224 2.67117 2.07233 2.64645 2.06574 2.68301 2.06822 2.68298 2.06824 2.66942 2.06958 2.67433 2.06606 2.67934 2.06969 2.06973 2.68831 2.06962 2.06989 1.83479 2.16308 2.16451 1.95527 1.94326 1.91028 1.91182 1.91247 1.91137 1.87330 1.96329 1.87499 1.87644 1.92352 1.92223 1.90150 1.95857 1.89836 1.89902 1.91948 1.92074 1.86509 2.10395 2.09209 2.08661 2.07555 2.35527 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0.00004 0.00003 0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00027 0.00028 0.00027 0.00029 0.00025 0.00027 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00014 -0.00013 -0.00005 -0.00004 0.00004 0.00003 0.00006 0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00003 -0.00004 0.00005 -0.00002 0.00002 -0.00003 0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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-0.00116 -0.00116 -0.00116 -0.00118 -0.00118 0.00002 0.00003 0.00003 0.00004 -0.00006 -0.00002 -0.00007 -0.00003 0.00028 0.00037 0.00032 0.00025 0.00034 0.00029 0.00029 0.00038 0.00033 0.00019 0.00021 0.00019 0.00020 0.00022 0.00020 0.00022 0.00023 0.00022 -0.00005 0.00001 -0.00004 0.00002 -0.00008 -0.00002 0.00005 0.00007 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00001 -0.00007 -0.00001 0.00005 0.00003 0.00007 0.00005 0.00006 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 0.00005 0.00008 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 2.68563 2.68373 2.37432 2.37421 2.77734 2.69441 2.69496 2.92114 2.93406 2.09039 2.09029 2.08883 2.08879 2.87705 2.09356 2.09392 2.67548 2.69784 2.67022 2.69283 2.76229 2.07183 2.64544 2.83317 2.83362 2.67722 2.65009 2.65048 2.69597 2.67227 2.67116 2.07233 2.64646 2.06575 2.68296 2.06823 2.68293 2.06825 2.66941 2.06959 2.67433 2.06607 2.67941 2.06969 2.06973 2.68833 2.06963 2.06989 1.83477 2.16306 2.16452 1.95528 1.94327 1.91029 1.91185 1.91244 1.91134 1.87332 1.96330 1.87489 1.87648 1.92356 1.92221 1.90153 1.95854 1.89835 1.89899 1.91952 1.92077 1.86510 2.10397 2.09207 2.08661 2.07556 2.35526 1.85235 2.08549 2.09099 2.10671 1.94283 2.18763 2.15272 2.17994 2.26085 1.84239 2.18025 2.26073 1.84219 1.89257 2.27057 2.12004 1.89235 2.27143 2.11940 1.85381 2.35570 2.07368 2.13207 2.07462 2.07649 1.94102 2.18244 2.15973 2.03392 2.12059 2.12867 2.05161 2.10837 2.12321 2.05169 2.10848 2.12301 2.06996 2.11046 2.10277 2.03268 2.11999 2.13051 2.11169 2.08837 2.08313 2.11194 2.08809 2.08316 2.11383 2.08795 2.08140 2.11649 2.08115 2.08554 -0.00049 -3.13798 0.00081 -3.14088 1.53960 -2.62380 -0.57958 -1.57244 0.54734 2.59156 0.02959 -3.11780 -3.13842 -0.00263 -0.02913 3.11795 3.13891 0.00280 -3.13997 1.05141 -1.04709 -1.02296 -3.11477 1.06992 1.02653 -1.06528 3.11941 3.14082 -1.01462 1.01104 1.02506 -3.13038 -1.10472 -1.02539 1.10236 3.12802 1.62006 -1.48615 -0.49557 2.68140 -2.54579 0.63118 -3.10372 0.03944 0.00260 -3.13742 3.10618 -0.04123 -0.00038 3.13538 -0.00250 3.13751 -3.13843 0.00159 -3.13741 0.00018 0.00000 3.13759 3.13691 -0.00539 0.00049 3.14137 3.13899 0.00140 0.00197 -3.13562 3.13679 -0.00465 0.00137 -3.14006 -3.13759 0.00419 -0.00183 3.13995 0.00029 -3.14148 -3.14145 -0.00003 -3.14071 0.00064 0.00106 -3.14078 3.14039 -0.00055 -0.00099 3.14126 -0.00082 3.14087 3.14134 -0.00015 -3.14096 0.00023 -0.00014 3.14104 -0.00185 3.13572 -3.13762 -0.00004 -3.14117 0.00018 0.00031 -3.14153 -0.00107 3.14055 3.14077 -0.00080 0.00097 -3.14038 -3.14129 0.00055 0.00026 -3.14155 -3.14093 0.00044 -0.00018 3.14134 -3.14153 -0.00001 0.00006 3.14141 -3.14156 -0.00021 -0.00010 3.14157 -3.14147 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003258 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 12 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 11 18 12 13 6 12 13 6 7 28 29 30 31 8 32 33 10 17 10 11 16 34 19 14 15 15 20 21 18 22 19 35 23 36 24 37 25 38 26 39 27 40 25 41 42 27 43 44 1.4212 1.4201 1.2564 1.2564 1.4697 1.4258 1.4261 1.5458 1.5526 1.1062 1.1061 1.1054 1.1053 1.5225 1.1079 1.1081 1.4158 1.4276 1.413 1.425 1.4617 1.0964 1.3999 1.4992 1.4995 1.4167 1.4023 1.4025 1.4266 1.4141 1.4135 1.0966 1.4004 1.0931 1.4198 1.0945 1.4198 1.0945 1.4126 1.0952 1.4152 1.0933 1.4178 1.0952 1.0953 1.4226 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 6 6 12 6 6 6 7 7 28 4 4 4 5 5 30 5 5 5 8 8 32 7 7 10 10 10 11 8 8 9 1 1 9 2 2 4 3 3 4 12 12 15 13 13 14 9 9 18 8 8 19 1 1 16 11 11 17 14 14 24 15 15 25 16 16 26 18 18 27 20 20 25 21 21 24 22 22 27 23 23 26 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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121.4685 122.0661 120.9908 119.6491 119.3601 121.0053 119.6331 119.3616 121.1132 119.63 119.2568 121.266 119.2391 119.4949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 18 18 11 11 12 12 12 13 13 13 6 6 13 13 6 6 12 12 7 7 7 28 28 28 29 29 29 6 6 6 28 28 28 29 29 29 5 5 32 32 33 33 7 7 17 17 7 7 10 10 11 11 16 16 10 10 16 16 10 10 11 11 1 1 9 9 2 2 4 4 3 3 4 4 12 12 20 20 12 12 15 15 13 13 14 14 9 9 22 22 9 9 18 18 8 8 35 35 1 1 16 16 14 14 37 37 15 15 38 38 16 16 39 39 18 18 40 40 20 20 41 41 22 22 43 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 11 11 18 18 6 6 6 6 6 6 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 17 17 17 17 10 10 10 10 11 11 11 11 16 16 16 16 19 19 19 19 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 27 27 27 9 19 16 23 5 30 31 5 30 31 2 14 2 14 3 15 3 15 4 30 31 4 30 31 4 30 31 8 32 33 8 32 33 8 32 33 10 17 10 17 10 17 9 34 9 34 19 35 19 35 8 34 8 34 1 19 1 19 18 22 18 22 17 36 17 36 15 20 15 20 14 21 14 21 13 21 13 21 24 37 24 37 25 38 25 38 1 23 1 23 26 39 26 39 11 36 11 36 27 40 27 40 25 41 25 41 24 42 24 42 27 43 27 43 26 44 26 44 21 42 21 42 23 44 23 -0.0301 -179.7917 0.0459 -179.9581 88.2787 -150.2658 -33.1409 -90.0276 31.428 148.5529 1.6944 -178.6388 -179.82 -0.1533 -1.6655 178.6464 179.8504 0.1623 -179.9234 60.2199 -60.0123 -58.6259 -178.4826 61.2853 58.7991 -61.0576 178.7103 179.9446 -58.1455 57.9172 58.7202 -179.3699 -63.3072 -58.7629 63.147 179.2097 92.8257 -85.1508 -28.3916 153.6319 -145.8584 36.1652 -177.8331 2.2558 0.1497 -179.7614 177.9741 -2.3618 -0.0226 179.6415 -0.1433 179.7671 -179.8199 0.0905 -179.7578 0.0094 0.004 179.7712 179.7292 -0.3106 0.0238 179.984 179.8476 0.0781 0.1135 -179.6561 179.7262 -0.2641 0.0806 -179.9097 -179.7738 0.2355 -0.1054 179.9039 0.0154 -179.9929 -179.9934 -0.0017 -179.9505 0.0353 0.0604 -179.9538 179.9335 -0.0297 -0.0561 179.9807 -0.0441 179.9598 179.988 -0.008 -179.9656 0.0128 -0.0092 179.9692 -0.1062 179.6622 -179.77 -0.0016 -179.9778 0.0088 0.0177 -179.9958 -0.0611 179.9401 179.9532 -0.0455 0.0548 -179.9312 -179.9823 0.0317 0.016 -179.9967 -179.9625 0.0248 -0.0106 179.9854 -179.997 -0.0011 0.0038 179.9898 -179.9975 -0.0114 -0.006 179.9981 -179.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 338.25099999999975 AuxInfo=1/0/N:24,25,26,27,5,7,22,20,21,23,17,19,6,10,8,16,14,15,9,18,11,12,13,4,2,3,1/E:(1,2)(8,9)(17,18)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s8s9;s1s9;s2s4;s3s4;s12;s13s14;s9;s8;s1s16;s11s17;s14;s15;s16;s18;s20;s21s24;s22;s23s26;s5;s5;s6;s6;s7;s7;s10;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.265071 0.000000 9.190437 4.630469 0.000000 8.727277 2.341695 2.341735 0.000000 6.362479 3.611374 3.601099 2.486254 0.000000 7.868172 2.952147 2.952222 1.481455 1.536047 0.000000 5.663092 4.765814 4.754401 3.841908 1.535162 2.527789 0.000000 4.157843 5.757932 5.738205 4.984943 2.498908 3.860380 1.505510 0.000000 2.353172 7.867574 7.099232 6.897113 4.524295 5.959186 3.783095 2.403221 0.000000 3.645444 6.819671 5.907133 5.691168 3.316928 4.666376 2.515779 1.406202 1.389974 0.000000 1.412068 7.976433 7.984237 7.413997 5.005016 6.493494 4.258787 2.753525 1.428161 2.428197 0.000000 9.317881 1.202584 3.542829 1.440903 3.373607 2.575621 4.734766 5.766671 7.736159 6.636401 8.035909 0.000000 9.279499 3.542705 1.202646 1.440782 3.367822 2.575519 4.728720 5.756408 7.341092 6.166529 8.039888 2.398227 0.000000 10.250267 2.463332 3.557976 2.332121 4.510726 3.769170 5.978553 6.922563 8.668119 7.620925 9.040465 1.503292 2.381944 0.000000 10.229618 3.557957 2.463288 2.332087 4.508185 3.769141 5.975736 6.917521 8.461763 7.382980 9.042600 2.381945 1.503308 1.423447 0.000000 2.351554 9.176467 7.956827 8.061495 5.798235 7.202579 5.135443 3.830845 1.453960 2.629772 2.298369 8.953981 8.327695 9.765890 9.431290 0.000000 3.703805 5.948986 6.816116 5.709033 3.329754 4.678722 2.518219 1.408657 2.794512 2.449501 2.365078 6.198196 6.644530 7.411158 7.637277 4.209172 0.000000 1.408826 9.893424 9.142371 9.039701 6.726431 8.203417 6.054479 4.609578 2.299803 3.681221 2.231832 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3.155955 4.249068 2.734503 1.108779 2.182726 2.178696 2.735652 4.713583 3.722921 4.905665 3.148415 3.755585 4.314149 4.593497 6.027569 3.103633 6.763093 4.266561 5.406256 5.849221 6.868308 8.096411 6.518451 6.702206 8.175404 8.706951 0.000000 6.189223 4.257963 3.139036 2.732143 1.108863 2.182631 2.178642 2.732568 4.235153 3.083663 4.922892 3.759440 3.137874 4.593302 4.307446 5.336899 3.733818 6.358717 4.763741 5.850675 5.397473 5.865687 7.621726 6.700631 6.512646 7.199170 7.962343 1.767797 0.000000 8.220891 3.927934 2.667059 2.115087 2.193604 1.114822 2.785106 4.177728 6.128605 4.762600 6.855811 3.417115 2.714586 4.408011 4.107776 7.276803 5.214406 8.404680 6.513988 5.763827 5.300861 7.682511 9.699296 6.675416 6.485764 9.068167 9.967967 3.112572 2.550744 0.000000 8.245295 2.661529 3.931595 2.115123 2.193699 1.114849 2.787611 4.181533 6.476105 5.208924 6.844392 2.711809 3.419052 4.106525 4.408764 7.808299 4.776251 8.721511 6.153946 5.299000 5.765077 8.488364 10.084641 6.484854 6.675775 9.876689 10.584467 2.549172 3.112564 1.802130 0.000000 6.125709 5.423822 4.601392 4.135240 2.181948 2.758481 1.109722 2.158221 4.026780 2.667295 4.771677 5.246053 4.821790 6.413059 6.212270 5.227423 3.379710 6.311088 4.566026 7.729902 7.394081 5.774951 7.623911 8.722660 8.579628 7.170159 7.969572 3.100276 2.549278 2.550136 3.113671 0.000000 6.152757 4.613136 5.418893 4.138265 2.181881 2.760697 1.109638 2.159309 4.522921 3.381830 4.750418 4.829410 5.244868 6.217645 6.414327 5.926053 2.665944 6.713871 4.042546 7.400905 7.729913 6.785821 8.093821 8.584547 8.724682 8.144613 8.708503 2.547582 3.100196 3.113363 2.555343 1.763199 0.000000 4.509959 7.001208 5.355736 5.536476 3.395223 4.543318 2.732847 2.175603 2.157139 1.087878 3.423961 6.654746 5.809813 7.542027 7.115588 2.976685 3.438129 4.264749 3.957584 8.808607 8.066482 3.335564 5.458790 9.604114 9.280993 4.736196 5.617357 4.056880 2.961083 4.408384 5.223782 2.486880 3.720411 0.000000 4.611727 5.390660 6.986839 5.541637 3.390242 4.535798 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0.000000 6.320128 3.172376 4.329824 2.754866 1.106192 2.179922 2.187503 2.791423 4.836857 3.836856 4.993319 3.175259 3.800445 4.367709 4.657453 6.170723 3.115059 6.899480 4.301899 5.478446 5.944248 7.032219 8.248687 6.605089 6.800379 8.354489 8.885501 0.000000 6.290801 4.297975 3.220718 2.757541 1.106134 2.181015 2.186644 2.790751 4.374206 3.221296 5.014782 3.783789 3.201598 4.651311 4.381835 5.495390 3.754603 6.499044 4.805115 5.932205 5.499698 6.045256 7.774838 6.797867 6.616329 7.386043 8.144107 1.782204 0.000000 8.312308 3.940982 2.645141 2.086860 2.189052 1.105371 2.809035 4.224175 6.234621 4.854582 6.940216 3.379550 2.671078 4.371475 4.067278 7.391536 5.257533 8.515438 6.570990 5.751789 5.279113 7.801608 9.819423 6.663005 6.467416 9.195444 10.103044 3.098224 2.528868 0.000000 8.331548 2.658034 3.933671 2.087918 2.188087 1.105346 2.806213 4.221213 6.567411 5.283888 6.921334 2.678298 3.375646 4.070469 4.370250 7.908226 4.813949 8.824621 6.205731 5.282887 5.749604 8.593357 10.199188 6.469320 6.662230 9.994421 10.712329 2.527928 3.098329 1.799195 0.000000 6.195295 5.445913 4.630825 4.143276 2.178248 2.772716 1.107863 2.167454 4.078261 2.684130 4.834833 5.248296 4.839367 6.428826 6.233862 5.274973 3.427647 6.376938 4.626840 7.768672 7.439129 5.805314 7.696269 8.769369 8.627456 7.214822 8.039213 3.093542 2.528042 2.565726 3.125777 0.000000 6.226087 4.611555 5.460039 4.141954 2.178886 2.771543 1.108056 2.168521 4.571042 3.397896 4.813543 4.829360 5.254853 6.227997 6.431266 5.975128 2.713836 6.785005 4.103518 7.429595 7.774167 6.826378 8.175041 8.622257 8.770428 8.202952 8.789369 2.530764 3.093429 3.126774 2.561296 1.779693 0.000000 4.536238 7.163165 5.602346 5.715213 3.525814 4.671522 2.758450 2.179341 2.186493 1.096363 3.447006 6.829948 6.053350 7.775696 7.380452 3.006916 3.451358 4.297736 3.974868 9.072989 8.375465 3.359898 5.498664 9.903526 9.596192 4.771855 5.665751 4.195014 3.141500 4.515569 5.306797 2.471453 3.718456 0.000000 4.658211 5.363330 7.049547 5.544625 3.384495 4.554006 2.739416 2.180006 3.912100 3.443228 3.390804 5.831894 6.672513 7.149552 7.577413 5.335288 1.096629 5.640587 2.168486 8.119815 8.874064 6.558033 7.006718 9.345043 9.676665 7.763383 7.953892 2.933055 4.041796 5.233287 4.421741 3.743470 2.508625 4.347555 0.000000 2.802443 7.563504 8.893407 7.684134 5.407546 6.806167 4.750366 3.483718 3.477244 3.971637 2.180358 7.966516 8.628883 9.119678 9.474128 4.481479 2.197475 4.134257 1.093144 9.996924 10.646387 5.890312 5.303705 11.118516 11.411381 6.762547 6.518534 4.936416 5.685586 7.420276 6.854486 5.584293 4.821546 5.067978 2.523565 0.000000 11.604322 3.063355 5.767020 4.243056 6.164688 5.491560 7.568074 8.465566 10.356300 9.406106 10.430173 2.935732 4.539627 2.176332 3.452362 11.552292 8.601783 12.216212 9.633448 1.094454 3.974648 12.264787 13.459237 2.200950 3.468548 13.503832 14.053088 5.676118 6.426216 6.267644 5.492865 8.150138 7.574736 9.544859 8.076461 9.949571 0.000000 11.610903 5.767303 3.065205 4.244310 6.185558 5.494163 7.587307 8.496821 9.798380 8.761882 10.506272 4.539946 2.937129 3.452268 2.176592 10.587159 9.334928 11.628093 10.330289 3.974663 1.094465 10.712505 12.688159 3.468604 2.200833 11.842142 12.767590 6.448580 5.709316 5.487347 6.263985 7.590049 8.160928 8.347904 9.369623 11.072067 5.069027 0.000000 4.537484 9.879007 7.672370 8.303235 6.291070 7.447457 5.665203 4.779062 3.011412 3.364577 4.299246 9.434744 8.340673 10.167948 9.578154 2.188758 5.659845 3.448685 5.496622 11.411852 10.322905 1.095175 3.982156 12.048553 11.554869 2.182711 3.461297 6.849556 5.653044 7.203126 8.181862 5.338366 6.591102 2.920756 6.724401 6.455611 11.973535 10.085300 0.000000 2.796172 11.992727 11.429077 11.269037 8.947628 10.455282 8.269571 6.780281 4.483600 5.891585 4.130656 11.949234 11.668673 12.789159 12.633296 3.482391 6.514176 2.180631 5.301174 13.771755 13.476487 3.980266 1.093314 14.554533 14.417775 3.473459 2.200221 8.901324 8.584830 10.679442 10.934795 8.549913 8.868320 6.455675 7.453298 5.462021 14.029719 13.515647 5.075419 0.000000 13.193945 5.358235 6.360450 5.724656 7.855367 7.165765 9.368539 10.233863 11.870271 10.948613 12.098131 4.790516 5.371035 3.410547 3.894146 12.900867 10.535816 13.629858 11.495574 2.180323 3.454111 13.424023 14.772341 1.095233 2.175444 14.580622 15.209302 7.523891 7.817647 7.722290 7.426870 9.806604 9.575725 10.931086 10.174829 11.890468 2.535889 4.365832 13.052316 15.384485 0.000000 13.196581 6.359707 5.359281 5.724856 7.863171 7.166474 9.375913 10.246334 11.634869 10.682376 12.130233 5.370476 4.791209 3.893686 3.410675 12.486907 10.838019 13.374370 11.789046 3.454031 2.180154 12.754030 14.432779 2.175477 1.095253 13.852242 14.641319 7.823641 7.538907 7.424321 7.720807 9.582814 9.809361 10.438156 10.705721 12.368415 4.365930 2.535450 12.242620 15.156371 2.491859 0.000000 5.284267 12.194273 9.962489 10.681343 8.673622 9.898543 8.068511 7.006335 4.801814 5.614263 5.697877 11.756221 10.647958 12.407217 11.792781 3.425429 7.617223 3.872924 7.075400 13.582976 12.420846 2.173618 3.454939 14.136900 13.600517 1.095196 2.178557 9.114438 7.996021 9.692287 10.639630 7.815470 8.955632 5.376513 8.713539 7.832127 14.145798 12.121034 2.509568 4.368596 15.096373 14.203877 0.000000 4.657469 13.101523 11.604699 11.950190 9.761111 11.163482 9.114742 7.782936 5.342392 6.565020 5.642537 12.839279 12.094607 13.554593 13.138132 3.919883 7.953548 3.392479 7.009050 14.626661 13.832921 3.453034 2.171835 15.259292 14.890409 2.181262 1.095339 9.955734 9.196863 11.165178 11.801049 9.117857 9.882711 6.728560 9.008611 7.458701 15.054328 13.670269 4.355004 2.530825 16.147412 15.530269 2.497129 0.000000 0.4222546 0.0623770 0.0591210 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= 281 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 14374 LenP2D= 44419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.21D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1165.15102719286 -1165.28136692291 -0.130339730048 -1165.42943929567 -0.148072372757 -1164.69515913443 0.734280161240 -1165.53965864784 -0.844499513411 -1165.59354978253 -0.053891134692 -1165.59676465104 -0.003214868505 -1165.59688912562 -0.000124474589 -1165.59690926969 -0.000020144069 -1165.59688080792 0.000028461776 -1165.59688867220 -0.000007864280 -1165.59688571149 0.000002960710 -1165.59688911201 -0.000003400527 -1165.59688921890 -0.000000106881 -1165.59688922100 -0.000000002105 -1165.59688922115 -0.000000000151 -1165.59688922114 0.000000000010 -1165.59688922 17 1.160902232670e+03 -6.944886205279e+03 2.503427600865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. -9.28527907e-01 -6.47566402e-01 2.16814046e-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 42 43 44 8 8 8 7 6 6 6 6 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 1 0.000064633 0.000914577 0.000506327 0.005329420 0.076282424 0.021115492 0.034059396 -0.053579967 -0.047631333 -0.000547612 0.000821073 -0.001620043 -0.002807205 -0.001853892 0.002121033 -0.009666640 -0.001719428 -0.000556619 -0.000096064 0.004116652 -0.006502908 -0.004147587 -0.000167711 -0.011122866 0.013411012 0.001071345 0.011362058 -0.004764145 -0.000034873 -0.002889289 0.000695287 -0.002212928 -0.001039522 -0.001591973 -0.076775950 -0.026063234 -0.031578235 0.059012432 0.045804017 0.014379078 -0.003448155 -0.013540762 0.009846747 0.017350037 -0.002595797 0.000287658 0.014361475 0.009683924 -0.003430255 0.006198759 0.002551525 -0.001414755 -0.000396436 -0.001302473 0.003003759 0.002967740 0.005024517 -0.010282798 0.004822461 0.010777648 -0.006143363 -0.014472803 0.000604565 -0.003003712 -0.007012597 -0.006796696 0.001571988 0.003625816 0.003539105 -0.006916149 0.012466329 0.010286757 -0.000446854 -0.016742873 -0.005206309 -0.000494264 -0.009926392 -0.006981273 0.010826992 -0.005829983 0.003712128 -0.000661730 0.001338266 -0.002096014 -0.000558027 0.000888328 -0.002397629 -0.001028935 0.000879658 0.005764295 0.000327352 -0.005510789 0.002437524 -0.001095964 -0.001993661 0.001674171 -0.001183679 -0.000709394 0.002288261 -0.002566033 -0.002533503 -0.004427367 -0.002566518 0.003000804 -0.000710363 0.001698790 0.003095225 0.003124233 0.000049863 0.002610625 0.000822539 0.001065175 -0.001972052 -0.001591464 -0.002409581 -0.002718641 -0.003520398 0.003012350 0.002155714 0.003548187 -0.002244678 -0.000724855 0.001740850 -0.002010631 -0.001785667 0.001192448 0.001155630 -0.003916779 -0.001798032 0.002872257 -0.001940409 0.000708786 0.076775950 0.014940404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.61067346426 -1165.61072744462 -0.000053980363 -1165.61072751537 -0.000000070751 -1165.61072759620 -0.000000080832 -1165.61072770335 -0.000000107143 -1165.61072771364 -0.000000010292 -1165.61072771383 -0.000000000191 -1165.61072771384 -0.000000000011 -1165.61072771387 -0.000000000031 -1165.61072771 9 1.159893680932e+03 -6.898466036677e+03 2.480782290325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13238 0.85926 0.95427 0.90583 1.08217 1.11535 1.22010 0.28209 0.30931 0.40209 1.13254 0.85913 0.97873 0.85620 1.19941 1.04351 1.12427 0.40465 0.21978 0.38229 1.13254 0.85913 0.97875 0.85608 1.15173 1.17042 1.04504 0.36434 0.32863 0.31396 1.15925 0.83094 0.82724 0.71346 1.03106 0.98161 1.06024 0.24737 0.08009 0.28735 1.17431 0.81420 0.72791 0.61541 0.83748 0.92465 0.89254 0.03129 0.20724 0.15717 1.17430 0.81424 0.73329 0.64506 0.80506 0.94183 0.89606 0.03391 0.16526 0.14049 1.17425 0.81417 0.71863 0.71068 0.86038 0.92223 0.89493 0.07870 0.23292 0.17824 1.17440 0.81396 0.75369 0.40546 0.87286 0.87065 0.83480 -0.07472 -0.16443 -0.01830 1.17427 0.81380 0.74956 0.42876 0.90225 0.87098 0.86437 -0.02363 -0.02413 0.03371 1.17434 0.81394 0.74493 0.58698 0.87812 0.88751 0.85821 0.16819 0.22642 0.23900 1.17440 0.81379 0.76887 0.36685 0.77285 0.93692 0.83901 0.04752 -0.00574 0.12207 1.17454 0.81388 0.79218 0.23532 0.83059 0.87082 0.78609 0.16935 0.07305 0.17061 1.17454 0.81388 0.79223 0.23492 0.84615 0.82924 0.81178 0.14564 0.13696 0.13091 1.17431 0.81377 0.75054 0.49814 0.87141 0.89613 0.85479 0.05230 -0.15682 0.06457 1.17431 0.81377 0.75052 0.49835 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0.08033 0.10472 0.51292 0.24855 0.51271 0.24983 0.50960 0.25194 0.50968 0.25250 0.51344 0.27400 0.51279 0.27522 0.51519 0.23469 0.51526 0.24371 0.51177 0.23516 0.51086 0.21930 0.51087 0.21944 0.51529 0.24401 0.51167 0.23333 0.51421 0.24671 0.51420 0.24678 0.51553 0.25819 0.51527 0.25496 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 42 43 44 O O O N C C C C 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 H -0.262858 -0.200511 -0.200625 -0.218618 -0.382194 -0.349494 -0.585143 0.531636 0.210055 -0.577658 0.163461 0.083567 0.083750 0.180872 0.179667 0.173042 -0.398312 0.176889 -0.360705 -0.353648 -0.353438 -0.387828 -0.358850 -0.211442 -0.211237 -0.243502 -0.217278 0.238523 0.237459 0.238461 0.237817 0.212561 0.211986 0.250120 0.241029 0.253070 0.269841 0.269687 0.240699 0.254997 0.239082 0.239014 0.226289 0.229766 0.00000 -9.89646311e-01 -6.47121414e-01 2.02910543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5154 -1.6448 0.5157 3.0494 -126.9614 -153.7144 -153.7413 2.2750 -11.1388 -2.8320 17.8443 -8.9087 -8.9356 2.2750 -11.1388 -2.8320 -169.4733 -28.0518 6.1027 25.7934 -157.9878 120.5666 -14.5955 11.9810 5.0103 37.3105 -17760.5846 -2237.8047 -1156.2861 53.1361 -406.9657 174.5695 20.1207 -20.5472 -12.9813 -3519.2557 -3449.7153 -579.8592 -80.0848 -47.8870 -38.9102 0 -1165.6107277 5.093E-9 1.12E-5 13.2668101,-6.6233961,-6.6434141,1.6914046,-8.2814114,-2.1054856 C01 [X(C23H17N1O3)] -0.9896463 -0.6471214 0.2029105 @ -0.000008023 0.000019600 0.000006992 -0.000001381 -0.000021504 -0.000002069 -0.000013919 0.000019476 0.000014630 -0.000011274 0.000000412 0.000006798 -0.000021710 -0.000006193 0.000004338 0.000018966 0.000006913 -0.000002885 0.000018185 0.000010166 -0.000005436 -0.000002143 -0.000011092 -0.000010882 0.000003000 0.000000533 0.000008264 -0.000011069 0.000001344 -0.000003313 0.000019687 -0.000013218 -0.000003639 0.000004919 0.000028188 0.000002658 0.000016365 -0.000020322 -0.000012489 0.000013588 -0.000014219 -0.000012741 0.000005686 0.000026513 0.000002497 -0.000007010 0.000013096 -0.000000642 0.000009752 0.000006854 0.000010274 -0.000000861 -0.000025984 -0.000015477 -0.000012478 0.000006277 -0.000004938 -0.000025088 -0.000014284 0.000020146 -0.000029404 -0.000009508 0.000021023 0.000008964 -0.000010532 -0.000006319 0.000006509 -0.000003540 0.000001845 0.000006176 0.000044177 0.000013145 0.000020149 -0.000026512 -0.000023009 -0.000010147 -0.000002720 -0.000009247 0.000004451 0.000002835 0.000003227 0.000002114 0.000001370 -0.000000548 0.000002401 0.000001438 -0.000000808 -0.000003453 -0.000000243 0.000004720 -0.000001429 -0.000002047 0.000001971 -0.000003567 -0.000000359 -0.000000320 -0.000001614 -0.000001780 0.000001321 0.000000251 -0.000001924 -0.000002086 -0.000001785 -0.000001606 -0.000002372 0.000006006 -0.000002143 0.000001185 0.000007654 0.000007257 -0.000000898 0.000005267 0.000003454 -0.000002613 -0.000003493 -0.000001883 -0.000003209 -0.000001552 0.000001539 -0.000002328 -0.000002242 -0.000007309 0.000002493 -0.000006006 0.000007083 0.000009758 0.000000086 -0.000003804 -0.000002629 -0.000000528 -0.000005799 -0.000006392 338.25099999999975 AuxInfo=1/0/N:24,25,26,27,5,7,22,20,21,23,17,19,6,10,8,16,14,15,9,18,11,12,13,4,2,3,1/E:(1,2)(8,9)(17,18)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s8s9;s1s9;s2s4;s3s4;s12;s13s14;s9;s8;s1s16;s11s17;s14;s15;s16;s18;s20;s21s24;s22;s23s26;s5;s5;s6;s6;s7;s7;s10;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000259317 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C23H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:24,25,26,27,5,7,22,20,21,23,17,19,6,10,8,16,14,15,9,18,11,12,13,4,2,3,1/E:(1,2)(8,9)(17,18)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s8s9;s1s9;s2s4;s3s4;s12;s13s14;s9;s8;s1s16;s11s17;s14;s15;s16;s18;s20;s21s24;s22;s23s26;s5;s5;s6;s6;s7;s7;s10;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23398.inp" -scrdir="/scratch/" chk=000259317-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 000259317 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 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 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 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 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| 0.000093 0.000027 0.074798 0.026103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.368600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.1793257144 304 716 304 93 93 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 44 44 44 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 0 0 0 338.25099999999975 AuxInfo=1/0/N:24,25,26,27,5,7,22,20,21,23,17,19,6,10,8,16,14,15,9,18,11,12,13,4,2,3,1/E:(1,2)(8,9)(17,18)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s8s9;s1s9;s2s4;s3s4;s12;s13s14;s9;s8;s1s16;s11s17;s14;s15;s16;s18;s20;s21s24;s22;s23s26;s5;s5;s6;s6;s7;s7;s10;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.373139 0.000000 9.378584 4.709057 0.000000 8.850169 2.379430 2.379825 0.000000 6.454119 3.639615 3.669946 2.507478 0.000000 7.969532 2.971372 2.973611 1.469679 1.545817 0.000000 5.732997 4.798368 4.824094 3.873958 1.552603 2.558694 0.000000 4.211323 5.822872 5.862646 5.059080 2.552673 3.919039 1.522477 0.000000 2.350025 8.004166 7.320275 7.050453 4.638528 6.078713 3.844382 2.443507 0.000000 3.667095 6.947202 6.112321 5.834219 3.424829 4.774638 2.552167 1.415807 1.413009 0.000000 1.421185 8.070271 8.159267 7.524981 5.087837 6.586279 4.320824 2.799121 1.424987 2.444304 0.000000 9.449882 1.256450 3.565730 1.425829 3.391144 2.555897 4.763274 5.842441 7.892811 6.779050 8.152305 0.000000 9.452715 3.565722 1.256400 1.426101 3.407544 2.557107 4.776284 5.862419 7.552146 6.362467 8.196771 2.364761 0.000000 10.428876 2.494925 3.591132 2.329728 4.549761 3.756114 6.025652 7.029703 8.877705 7.812419 9.198500 1.499241 2.366085 0.000000 10.430701 3.591186 2.495030 2.329966 4.557328 3.756773 6.032046 7.039916 8.698636 7.599876 9.222426 2.366074 1.499479 1.416740 0.000000 2.349095 9.340799 8.207501 8.239241 5.925144 7.334399 5.198576 3.874928 1.461741 2.655480 2.307551 9.139186 8.575521 10.016738 9.713822 0.000000 3.744007 5.970212 6.915946 5.750850 3.354548 4.721758 2.553596 1.427618 2.815582 2.456935 2.392853 6.240012 6.712559 7.475617 7.717238 4.241268 0.000000 1.420135 10.045887 9.372924 9.202751 6.846449 8.329889 6.130391 4.669454 2.310128 3.713071 2.256066 9.961612 9.626712 10.855331 10.673057 1.426650 4.610915 0.000000 2.506225 7.175544 8.023624 6.994625 4.606576 6.052165 3.868564 2.486829 2.486598 2.878534 1.399891 7.442508 7.865455 8.591076 8.814207 3.658779 1.413524 3.616949 0.000000 11.426218 3.203939 4.881866 3.706798 5.817380 5.092567 7.291088 8.222772 10.033778 9.043725 10.246309 2.631062 3.706250 1.402345 2.459279 11.167060 8.524481 11.919619 9.573620 0.000000 11.430004 4.881744 3.205046 3.707435 5.829834 5.093978 7.302300 8.240974 9.710122 8.668170 10.290357 3.706172 2.631981 2.459020 1.402548 10.609498 8.951955 11.580542 9.977873 2.880247 0.000000 3.666560 10.153868 8.362355 8.776392 6.624349 7.914742 5.958007 4.838721 2.656696 3.459361 3.711666 9.806054 8.916409 10.579018 10.096644 1.414088 5.463693 2.445334 5.033873 11.772340 10.877546 0.000000 2.502428 11.387946 10.531426 10.500812 8.191295 9.668826 7.504577 6.060086 3.663539 5.037991 3.616294 11.269593 10.843367 12.099651 11.864307 2.493198 5.995180 1.400441 4.928713 13.140687 12.697315 2.887029 0.000000 12.350199 4.592705 5.270482 4.686831 6.859218 6.143238 8.375611 9.275779 10.927013 9.962635 11.221902 3.864655 4.277093 2.413315 2.799050 11.959329 9.660497 12.743762 10.659046 1.419788 2.469804 12.453580 13.902748 0.000000 12.351857 5.269733 4.593658 4.686962 6.864321 6.143702 8.380318 9.283637 10.782034 9.796834 11.241652 4.276510 3.865329 2.798567 2.413530 11.706703 9.848916 12.588855 10.839943 2.469639 1.419774 12.046295 13.698373 1.417846 0.000000 4.189332 11.482981 9.627627 10.121664 7.997120 9.305073 7.353809 6.179318 3.863695 4.831092 4.650788 11.128815 10.207050 11.848045 11.340195 2.430529 6.668033 2.777909 6.040540 13.005168 12.050016 1.412597 2.473124 13.633767 13.194593 0.000000 3.742451 12.039679 10.624482 10.900605 8.682639 10.088482 8.020784 6.688645 4.249465 5.472084 4.613007 11.791723 11.087865 12.544492 12.154143 2.824699 6.889019 2.393846 5.997219 13.635517 12.897165 2.469006 1.415194 14.307170 13.966020 1.422592 0.000000 6.320128 3.172376 4.329824 2.754867 1.106192 2.179923 2.187504 2.791423 4.836857 3.836856 4.993319 3.175258 3.800445 4.367709 4.657452 6.170723 3.115059 6.899480 4.301899 5.478446 5.944247 7.032219 8.248687 6.605089 6.800378 8.354490 8.885501 0.000000 6.290801 4.297975 3.220718 2.757540 1.106134 2.181015 2.186644 2.790751 4.374206 3.221296 5.014783 3.783788 3.201598 4.651311 4.381834 5.495390 3.754604 6.499045 4.805116 5.932205 5.499698 6.045256 7.774839 6.797867 6.616328 7.386044 8.144107 1.782204 0.000000 8.312308 3.940982 2.645141 2.086860 2.189052 1.105371 2.809035 4.224175 6.234621 4.854583 6.940217 3.379549 2.671077 4.371475 4.067277 7.391537 5.257534 8.515439 6.570990 5.751788 5.279113 7.801608 9.819423 6.663005 6.467415 9.195444 10.103044 3.098224 2.528867 0.000000 8.331548 2.658034 3.933672 2.087918 2.188087 1.105346 2.806212 4.221213 6.567411 5.283888 6.921334 2.678298 3.375645 4.070469 4.370249 7.908226 4.813949 8.824621 6.205730 5.282887 5.749604 8.593357 10.199188 6.469319 6.662230 9.994421 10.712328 2.527928 3.098329 1.799195 0.000000 6.195296 5.445914 4.630825 4.143276 2.178249 2.772717 1.107864 2.167454 4.078261 2.684130 4.834833 5.248296 4.839366 6.428826 6.233862 5.274973 3.427648 6.376938 4.626841 7.768673 7.439129 5.805314 7.696270 8.769369 8.627456 7.214822 8.039213 3.093543 2.528042 2.565726 3.125777 0.000000 6.226087 4.611556 5.460039 4.141954 2.178886 2.771543 1.108056 2.168521 4.571042 3.397897 4.813543 4.829359 5.254853 6.227998 6.431266 5.975128 2.713836 6.785005 4.103518 7.429595 7.774168 6.826378 8.175041 8.622256 8.770428 8.202952 8.789369 2.530765 3.093429 3.126774 2.561296 1.779694 0.000000 4.536238 7.163165 5.602346 5.715214 3.525815 4.671522 2.758451 2.179341 2.186493 1.096363 3.447006 6.829948 6.053350 7.775696 7.380452 3.006915 3.451358 4.297736 3.974868 9.072989 8.375465 3.359898 5.498665 9.903526 9.596192 4.771855 5.665751 4.195015 3.141501 4.515570 5.306797 2.471453 3.718456 0.000000 4.658211 5.363330 7.049548 5.544625 3.384495 4.554006 2.739416 2.180006 3.912100 3.443229 3.390804 5.831893 6.672512 7.149552 7.577413 5.335288 1.096629 5.640588 2.168486 8.119815 8.874063 6.558033 7.006718 9.345042 9.676664 7.763384 7.953892 2.933055 4.041797 5.233287 4.421741 3.743471 2.508625 4.347555 0.000000 2.802442 7.563505 8.893408 7.684134 5.407546 6.806167 4.750366 3.483718 3.477243 3.971637 2.180358 7.966515 8.628883 9.119678 9.474128 4.481478 2.197475 4.134257 1.093144 9.996924 10.646387 5.890311 5.303705 11.118516 11.411381 6.762546 6.518533 4.936416 5.685586 7.420276 6.854486 5.584294 4.821546 5.067978 2.523566 0.000000 11.604322 3.063355 5.767019 4.243056 6.164688 5.491560 7.568074 8.465566 10.356300 9.406106 10.430173 2.935732 4.539627 2.176332 3.452362 11.552292 8.601783 12.216212 9.633447 1.094454 3.974649 12.264787 13.459238 2.200950 3.468549 13.503832 14.053087 5.676118 6.426216 6.267644 5.492865 8.150138 7.574736 9.544859 8.076461 9.949572 0.000000 11.610902 5.767303 3.065205 4.244310 6.185558 5.494163 7.587307 8.496820 9.798380 8.761882 10.506272 4.539947 2.937129 3.452268 2.176592 10.587158 9.334929 11.628093 10.330289 3.974663 1.094465 10.712504 12.688159 3.468605 2.200833 11.842142 12.767589 6.448579 5.709316 5.487347 6.263985 7.590048 8.160928 8.347904 9.369623 11.072066 5.069027 0.000000 4.537484 9.879007 7.672370 8.303235 6.291070 7.447456 5.665203 4.779062 3.011412 3.364576 4.299246 9.434744 8.340673 10.167948 9.578153 2.188758 5.659845 3.448684 5.496622 11.411852 10.322905 1.095176 3.982156 12.048553 11.554868 2.182711 3.461296 6.849556 5.653044 7.203126 8.181862 5.338365 6.591102 2.920755 6.724401 6.455610 11.973535 10.085300 0.000000 2.796173 11.992728 11.429078 11.269038 8.947628 10.455282 8.269572 6.780281 4.483601 5.891585 4.130656 11.949234 11.668673 12.789160 12.633296 3.482392 6.514176 2.180631 5.301175 13.771756 13.476487 3.980266 1.093313 14.554533 14.417775 3.473459 2.200221 8.901325 8.584831 10.679442 10.934795 8.549914 8.868321 6.455675 7.453299 5.462021 14.029719 13.515647 5.075419 0.000000 13.193945 5.358235 6.360449 5.724656 7.855367 7.165765 9.368539 10.233863 11.870271 10.948613 12.098131 4.790516 5.371035 3.410546 3.894146 12.900867 10.535817 13.629858 11.495574 2.180324 3.454111 13.424024 14.772342 1.095233 2.175444 14.580622 15.209301 7.523891 7.817646 7.722289 7.426870 9.806604 9.575725 10.931086 10.174828 11.890468 2.535889 4.365833 13.052316 15.384486 0.000000 13.196581 6.359707 5.359281 5.724856 7.863171 7.166474 9.375913 10.246333 11.634869 10.682376 12.130234 5.370477 4.791210 3.893686 3.410676 12.486907 10.838020 13.374370 11.789047 3.454032 2.180154 12.754031 14.432780 2.175478 1.095254 13.852243 14.641318 7.823641 7.538907 7.424320 7.720807 9.582814 9.809361 10.438157 10.705721 12.368415 4.365931 2.535450 12.242620 15.156372 2.491859 0.000000 5.284267 12.194273 9.962489 10.681343 8.673622 9.898543 8.068512 7.006335 4.801814 5.614262 5.697877 11.756221 10.647958 12.407216 11.792781 3.425429 7.617223 3.872924 7.075401 13.582976 12.420845 2.173618 3.454940 14.136899 13.600516 1.095196 2.178557 9.114438 7.996021 9.692287 10.639630 7.815470 8.955632 5.376513 8.713539 7.832126 14.145798 12.121033 2.509568 4.368596 15.096372 14.203877 0.000000 4.657470 13.101523 11.604699 11.950190 9.761111 11.163482 9.114742 7.782936 5.342392 6.565020 5.642536 12.839278 12.094607 13.554592 13.138132 3.919883 7.953548 3.392479 7.009050 14.626661 13.832920 3.453033 2.171835 15.259291 14.890408 2.181262 1.095340 9.955734 9.196864 11.165178 11.801049 9.117857 9.882711 6.728560 9.008611 7.458701 15.054327 13.670268 4.355004 2.530824 16.147412 15.530270 2.497129 0.000000 C23H17NO3 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 0 0 0 338.25099999999975 AuxInfo=1/0/N:24,25,26,27,5,7,22,20,21,23,17,19,6,10,8,16,14,15,9,18,11,12,13,4,2,3,1/E:(1,2)(8,9)(17,18)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:44OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s8s9;s1s9;s2s4;s3s4;s12;s13s14;s9;s8;s1s16;s11s17;s14;s15;s16;s18;s20;s21s24;s22;s23s26;s5;s5;s6;s6;s7;s7;s10;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4222546 0.0623770 0.0591210 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= 19306 NPrTT= 100299 LenC2= 14374 LenP2D= 44419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.21D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1165.17628226697 -1165.29002069025 -0.113738423277 -1165.43134508578 -0.141324395530 -1164.72157250970 0.709772576079 -1165.56104440211 -0.839471892405 -1165.60665914275 -0.045614740642 -1165.61039635719 -0.003737214437 -1165.61055313860 -0.000156781416 -1165.61057249416 -0.000019355560 -1165.61071692752 -0.000144433362 -1165.61072510239 -0.000008174871 -1165.61071813993 0.000006962467 -1165.61072599311 -0.000007853185 -1165.61072633385 -0.000000340743 -1165.61072633886 -0.000000005009 -1165.61072633917 -0.000000000309 -1165.61072633922 -0.000000000051 -1165.61072633934 -0.000000000114 -1165.61072634 18 1.159893694674e+03 -6.898466013371e+03 2.480782266644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 402653184 MDV= 402462511 LenX= 402462511 LenY= 402369654 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652436 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= 610000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 7.34D+02 1.43D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 3.38D+02 4.95D+00. 132 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.29D+00 7.16D-02. 132 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 9.30D-04 3.74D-03. 105 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.35D-07 3.21D-05. 20 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.66D-11 2.79D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 4.06D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 656 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.952 37.748 274.052 7.818 28.961 186.347 561.291 90.011 640.862 10.912 131.764 383.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6600S 2018-02-21T06:02:13.000+01:00 -18.82069 -18.77314 -18.77307 -14.06008 -10.03033 -10.03021 -9.96502 -9.96360 -9.94596 -9.94449 -9.94419 -9.94025 -9.94020 -9.93912 -9.93883 -9.92167 -9.92121 -9.91846 -9.91534 -9.91508 -9.91491 -9.91425 -9.91250 -9.91163 -9.90990 -9.90725 -9.90502 -1.00852 -0.98963 -0.97176 -0.88998 -0.81284 -0.79078 -0.78276 -0.74911 -0.72633 -0.71203 -0.71182 -0.68974 -0.67589 -0.66186 -0.63913 -0.62189 -0.59336 -0.58434 -0.56520 -0.55997 -0.54609 -0.53276 -0.52801 -0.51937 -0.47851 -0.47730 -0.46841 -0.45700 -0.44266 -0.43740 -0.43437 -0.42199 -0.41507 -0.41399 -0.40782 -0.40292 -0.40171 -0.39396 -0.39170 -0.38820 -0.38454 -0.37901 -0.37436 -0.35952 -0.35331 -0.34855 -0.34410 -0.33943 -0.33632 -0.33295 -0.32972 -0.31996 -0.31837 -0.30778 -0.30357 -0.30060 -0.29268 -0.26092 -0.25980 -0.25861 -0.24794 -0.24206 -0.23228 -0.22746 -0.20472 -0.20111 -0.12529 -0.08060 -0.06834 -0.03717 -0.02822 -0.02460 -0.00713 0.01233 0.06274 0.07763 0.07946 0.08113 0.08560 0.09168 0.09568 0.09993 0.10647 0.11004 0.11040 0.11820 0.12012 0.12675 0.12800 0.12815 0.13504 0.14129 0.14309 0.14923 0.15191 0.15757 0.16778 0.17450 0.18345 0.18542 0.18823 0.19147 0.19220 0.19778 0.20510 0.21105 0.21403 0.21885 0.22846 0.23357 0.24273 0.24651 0.25300 0.25766 0.26216 0.26345 0.26734 0.26852 0.27241 0.27681 0.28254 0.28638 0.29089 0.29762 0.30220 0.30733 0.31673 0.31768 0.32013 0.32357 0.32834 0.33460 0.33735 0.34044 0.34450 0.34758 0.34950 0.35489 0.35881 0.36203 0.36533 0.36851 0.37346 0.37464 0.37640 0.37975 0.38533 0.39193 0.39517 0.40293 0.40707 0.41133 0.41489 0.41762 0.42561 0.42737 0.43275 0.43555 0.44221 0.44232 0.45606 0.46063 0.46176 0.47033 0.47458 0.48208 0.48995 0.50749 0.51584 0.52483 0.52523 0.53231 0.54229 0.54867 0.58299 0.58713 0.59067 0.59416 0.59669 0.59967 0.60587 0.60977 0.63523 0.63722 0.64344 0.65905 0.66301 0.66741 0.67920 0.69247 0.70833 0.73107 0.73198 0.74876 0.76743 0.77009 0.77625 0.78515 0.79082 0.80662 0.82343 0.82685 0.84244 0.86311 0.88377 0.88550 0.88940 0.90499 0.91209 0.92380 0.94348 0.94763 0.95387 0.97557 0.98109 0.98494 0.99416 1.00930 1.01255 1.02379 1.03815 1.04945 1.06730 1.07169 1.10227 1.11225 1.11726 1.12261 1.14033 1.14101 1.15592 1.16086 1.18483 1.19022 1.19329 1.20096 1.24040 1.25508 1.27747 1.30193 1.30795 1.37818 1.40294 1.43607 1.44581 1.46142 1.52468 1.66629 1.71820 1.77320 22.24210 22.29277 22.44521 22.46319 22.50389 22.53458 22.54320 22.55597 22.55924 22.56399 22.56708 22.59065 22.61864 22.64347 22.66162 22.66684 22.66750 22.67191 22.71102 22.72925 22.76581 22.76932 22.81147 31.48943 41.52700 41.54330 41.54869 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 42 43 44 O O O N C C C C 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 H -0.262862 -0.200488 -0.200591 -0.218563 -0.382175 -0.349448 -0.585168 0.531633 0.210127 -0.577715 0.163296 0.083534 0.083651 0.180802 0.179676 0.173010 -0.398354 0.177017 -0.360581 -0.353590 -0.353453 -0.387823 -0.358912 -0.211411 -0.211264 -0.243497 -0.217276 0.238519 0.237461 0.238457 0.237804 0.212573 0.212000 0.250131 0.241047 0.253069 0.269836 0.269700 0.240689 0.254982 0.239074 0.239031 0.226284 0.229769 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 26 27 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.262862 -0.200488 -0.200591 -0.218563 0.093805 0.126813 -0.160595 0.531633 0.210127 -0.327584 0.163296 0.083534 0.083651 0.180802 0.179676 0.173010 -0.157307 0.177017 -0.107512 -0.083754 -0.083753 -0.147135 -0.103929 0.027662 0.027767 -0.017213 0.012493 0.00000 -9.85714418e-01 6.42526278e-01 -2.34149081e-01 3.51951607e+02 3.77475343e+01 2.74052130e+02 7.81780056e+00 2.89607130e+01 1.86346510e+02 -8.5401 -1.9801 0.0001 0.0006 0.0008 3.7198 8.0161 9.0874 22.1863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5149 9.0571 22.1672 35.4702 54.9267 88.4291 95.3149 123.4780 137.6510 159.2247 173.4802 185.0908 196.2815 230.4825 251.0464 261.1256 291.6674 327.7722 332.4011 354.0309 392.1204 412.2818 422.9656 434.8709 453.4927 455.9111 514.0973 519.2580 523.3362 543.2851 559.5474 599.2154 617.6750 623.8965 644.4935 659.0836 677.1534 698.6258 715.0675 726.5739 736.5770 749.5662 752.8965 771.7477 784.4754 785.5159 796.0624 817.2338 818.6803 824.2803 860.8754 870.0080 879.9589 904.8514 906.9057 940.9601 952.1629 954.8555 974.7460 978.6184 1000.5881 1006.2969 1009.0573 1015.8104 1018.9785 1034.5822 1048.3594 1072.3058 1081.9119 1093.9182 1120.8904 1157.6052 1164.4829 1168.0996 1171.0570 1180.0950 1202.7646 1204.5309 1219.8280 1240.0679 1260.9287 1274.9990 1283.8789 1285.1681 1308.1551 1328.8505 1332.4853 1340.2963 1370.8553 1391.4619 1404.6149 1416.3830 1426.4951 1441.1130 1447.7821 1453.5244 1456.7754 1466.3259 1471.0875 1480.3190 1487.1349 1589.5442 1603.3100 1612.7558 1615.0096 1618.2498 1627.5769 1642.4259 1676.1883 2976.2398 2997.1492 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