Gaussian 09 GINC-KIMIK2075 CBGUSER 000036291 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:9,10,6,7,19,23,18,22,15,21,14,20,5,8,12,17,11,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s2s4s12;s11;s12;s2;s4s16;s14;s15s18;s16;s17;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1214.inp" -scrdir="/scratch/" chk=000036291.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036291 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 8 11 13 16 5 6 7 13 17 8 24 25 9 26 27 10 28 29 30 31 32 33 34 35 36 37 12 14 13 15 18 38 19 39 17 20 21 19 40 41 22 42 23 43 23 44 45 1.4256 1.3637 1.3625 1.3656 1.4382 1.4711 1.471 1.3149 1.3739 1.5178 1.0985 1.0956 1.5148 1.0947 1.0973 1.5147 1.0934 1.0972 1.0985 1.0932 1.0946 1.0955 1.0961 1.0943 1.0955 1.0961 1.3989 1.3949 1.437 1.3988 1.3949 1.0865 1.3949 1.0872 1.3871 1.3893 1.4023 1.3947 1.0862 1.0861 1.399 1.0829 1.4023 1.0851 1.4004 1.0874 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 5 5 6 13 3 3 3 8 8 24 3 3 3 9 9 26 3 3 3 10 10 28 1 1 1 5 5 30 6 6 6 32 32 33 7 7 7 35 35 36 1 1 12 11 11 13 2 2 4 11 11 18 12 12 19 2 2 17 4 4 16 14 14 19 15 15 18 16 16 22 17 17 23 20 20 23 21 21 22 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 11 16 6 7 7 17 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 14 14 13 15 15 4 12 12 18 38 38 19 39 39 17 20 20 16 21 21 19 40 40 18 41 41 22 42 42 23 43 43 23 44 44 22 45 45 116.976 103.5825 111.3386 111.3496 109.4933 103.3152 111.5518 112.1716 111.8365 109.461 105.5939 105.869 111.488 110.4883 111.6667 105.6743 109.5719 107.7121 111.4877 110.9959 111.8303 104.5238 110.0836 107.6076 109.3991 110.7109 105.5674 109.9761 112.1938 108.9224 112.5342 111.8579 109.5643 109.0026 106.3891 107.2129 112.5573 111.8328 109.6184 108.9599 106.3733 107.2193 120.9958 118.734 120.2702 121.1274 119.4424 119.4302 115.6574 115.0572 129.2854 120.0073 120.9501 119.04 120.2773 122.194 117.5287 107.7823 127.4788 124.7389 109.6626 131.4424 118.8951 119.9964 120.0107 119.9928 120.0064 120.0322 119.9614 115.6466 122.3316 122.0218 118.0228 121.33 120.6472 121.4487 119.26 119.2913 121.248 119.3291 119.4229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 16 16 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 17 17 13 13 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 14 14 1 1 12 12 11 11 15 15 11 11 13 13 11 11 38 38 12 12 39 39 2 2 20 20 2 2 17 17 4 4 16 16 14 14 40 40 16 16 42 42 17 17 43 43 20 20 44 44 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 8 8 8 11 11 13 13 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 5 30 31 12 14 4 12 17 20 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 2 12 16 21 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 15 13 15 18 38 18 38 2 4 2 4 19 39 19 39 19 40 19 40 18 41 18 41 4 21 4 21 22 42 22 42 23 43 23 43 15 41 15 41 23 44 23 44 22 45 22 45 21 45 21 45 -149.7642 -28.4083 89.3165 120.0098 -60.0002 0.0481 -179.9923 -0.0334 179.9854 -178.0704 58.7162 -60.0602 59.4258 -63.7876 177.436 56.4373 173.6343 -66.5038 -179.996 -62.7991 57.0629 -176.4469 -60.3582 59.8256 59.9929 176.0816 -63.7346 -0.0406 -179.9934 0.0162 -179.9956 178.4855 56.6864 -64.7098 -56.7717 -178.5708 60.0331 56.7882 -65.0109 173.593 -74.7287 48.3829 167.1297 165.1949 -71.6936 47.0533 49.4017 172.5133 -68.7399 -75.204 47.8496 166.624 164.8119 -72.1344 46.6399 49.5072 172.5609 -68.6648 0.0155 179.991 -179.9743 0.0012 -179.9905 -0.5916 -0.0005 179.3984 -179.9746 -0.0216 0.0499 -179.9971 -0.0014 -179.9902 179.9745 -0.0143 0.0 179.8628 -179.4104 0.4525 0.0009 -179.9602 179.9902 0.0292 0.0117 -179.9782 179.9935 0.0036 179.9696 -0.012 -0.0086 -179.9902 -179.985 -0.0287 0.0023 179.9586 -0.0002 179.9609 -179.8631 0.098 0.0078 -179.9871 179.9895 -0.0054 -0.0028 179.9825 -179.9594 0.0259 -0.0025 -179.9878 179.9925 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 84804 LenC2= 14153 LenP2D= 43716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.00D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00255 0.00374 0.00483 0.00600 0.00721 0.00810 0.00982 0.01749 0.01954 0.02058 0.02070 0.02071 0.02093 0.02095 0.02109 0.02117 0.02131 0.02133 0.02142 0.02156 0.02158 0.02162 0.02169 0.02189 0.02203 0.02215 0.02228 0.02530 0.02641 0.04225 0.04435 0.04742 0.05539 0.05582 0.05625 0.05651 0.05723 0.05748 0.05763 0.05845 0.05916 0.09102 0.09495 0.09581 0.11130 0.12610 0.12970 0.12995 0.13451 0.15533 0.15961 0.15997 0.15999 0.16000 0.16000 0.16002 0.16005 0.16009 0.16015 0.16028 0.16057 0.16081 0.16435 0.18850 0.19474 0.21280 0.21964 0.22011 0.22021 0.22132 0.22524 0.22662 0.23257 0.24239 0.24659 0.24834 0.25028 0.25812 0.27303 0.29686 0.30849 0.31172 0.31460 0.33176 0.33778 0.33911 0.33994 0.34116 0.34127 0.34168 0.34188 0.34238 0.34276 0.34322 0.34414 0.34447 0.34601 0.34689 0.35115 0.35138 0.35186 0.35261 0.35270 0.35380 0.35418 0.35650 0.35948 0.36491 0.37068 0.39798 0.40399 0.41536 0.41956 0.42365 0.43302 0.43676 0.45262 0.45624 0.45704 0.46237 0.46479 0.46990 0.47473 0.48115 0.49534 0.54076 0.54241 0.63844 RFO step: Lambda=-4.47802349D-08. 1 2 3 0.00172430 0.00000139 0.00000000 0.00000094 0.00000002 0.00000002 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 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 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 2.79273 2.62339 2.76430 2.65689 2.80496 2.80945 2.81343 2.51320 2.67862 2.89955 2.10368 2.08517 2.91081 2.08850 2.11529 2.91152 2.09097 2.11528 2.09246 2.09585 2.08875 2.08624 2.09025 2.08803 2.08626 2.09021 2.71310 2.68132 2.75825 2.69114 2.66356 2.06578 2.65804 2.06559 2.69237 2.64533 2.66623 2.67156 2.07046 2.06800 2.67680 2.06584 2.67044 2.06662 2.69164 2.06990 2.06977 2.07377 1.81199 1.98400 1.96514 1.98154 1.84760 1.91298 1.96933 1.92186 1.90350 1.89472 1.85952 1.96878 1.87913 1.94468 1.89340 1.91570 1.85771 1.97417 1.87861 1.94205 1.89405 1.91693 1.85300 1.85314 1.92967 1.91635 1.92550 1.93739 1.90169 1.95259 1.92137 1.92809 1.88506 1.87663 1.89846 1.95406 1.92195 1.92753 1.88259 1.87713 1.89889 2.04448 2.14784 2.09087 2.14093 2.06493 2.07732 1.97137 1.99852 2.31330 2.10338 2.09540 2.08440 2.12286 2.06100 2.09932 1.88215 2.24234 2.15869 1.91167 2.27798 2.09354 2.09982 2.08386 2.09951 2.08450 2.09548 2.10320 2.02101 2.13351 2.12867 2.04929 2.10635 2.12754 2.12278 2.07862 2.08179 2.12106 2.08468 2.07744 -3.13348 -1.04479 1.05404 -3.12694 0.01425 0.00090 -3.13838 -0.00063 3.13919 -2.44656 1.71175 -0.36337 1.55206 -0.57281 -2.64793 1.28738 -2.90737 -0.87652 -2.71937 -0.63093 1.39992 -2.67625 -0.58406 1.43937 1.32113 -2.86986 -0.84644 -0.00077 3.13796 0.00034 -3.13957 -3.03959 1.15218 -0.95767 -0.87570 -2.96712 1.20623 1.14379 -0.94763 -3.05747 -1.07686 1.01926 3.11630 3.12614 -1.06092 1.03612 1.10292 -3.08414 -0.98710 -1.08472 1.00963 3.10722 3.11514 -1.07369 1.02390 1.09651 -3.09232 -0.99474 0.00513 -3.13986 -3.13608 0.00212 3.14009 0.00002 -0.00192 3.14120 3.13185 -0.00685 -0.00633 3.13816 -0.00087 3.14158 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0.00055 0.00107 0.00000 0.00002 -0.00005 -0.00003 -0.00001 0.00002 -0.00008 -0.00004 0.00009 0.00012 0.00008 0.00011 0.00011 -0.00001 0.00008 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00014 -0.00007 0.00000 0.00007 -0.00009 -0.00012 -0.00012 -0.00015 0.00000 -0.00004 0.00002 -0.00002 0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00011 0.00002 0.00008 0.00007 0.00006 0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00002 -0.00004 0.00007 -0.00004 -0.00002 -0.00006 0.00000 -0.00008 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00019 -0.00022 -0.00017 -0.00001 0.00009 0.00004 -0.00013 -0.00005 -0.00003 0.00006 -0.00005 0.00002 -0.00001 -0.00007 0.00009 0.00001 0.00007 -0.00005 0.00003 -0.00005 0.00006 -0.00006 -0.00003 -0.00008 0.00003 0.00005 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0.00035 0.00039 0.00056 0.00100 0.00142 0.00091 0.00133 0.00013 0.00009 0.00022 0.00017 -0.00006 0.00000 -0.00022 -0.00017 0.00020 0.00019 0.00024 0.00024 0.00012 0.00002 0.00006 -0.00004 -0.00004 -0.00006 0.00003 0.00001 -0.00011 -0.00006 0.00001 0.00006 -0.00024 -0.00023 -0.00029 -0.00028 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 2.79274 2.62349 2.76432 2.65697 2.80503 2.80950 2.81346 2.51317 2.67864 2.89956 2.10369 2.08513 2.91080 2.08848 2.11527 2.91150 2.09095 2.11529 2.09245 2.09583 2.08874 2.08624 2.09024 2.08802 2.08626 2.09019 2.71301 2.68133 2.75821 2.69121 2.66352 2.06576 2.65798 2.06559 2.69229 2.64531 2.66622 2.67159 2.07046 2.06800 2.67682 2.06583 2.67044 2.06661 2.69162 2.06990 2.06977 2.07379 1.81194 1.98381 1.96493 1.98137 1.84759 1.91307 1.96937 1.92173 1.90345 1.89468 1.85958 1.96873 1.87915 1.94468 1.89333 1.91578 1.85772 1.97424 1.87856 1.94207 1.89400 1.91698 1.85293 1.85312 1.92959 1.91638 1.92554 1.93738 1.90172 1.95268 1.92132 1.92808 1.88505 1.87662 1.89846 1.95414 1.92192 1.92750 1.88262 1.87708 1.89889 2.04439 2.14787 2.09092 2.14099 2.06489 2.07729 1.97140 1.99851 2.31327 2.10335 2.09542 2.08442 2.12287 2.06097 2.09935 1.88217 2.24233 2.15869 1.91168 2.27794 2.09357 2.09983 2.08390 2.09945 2.08451 2.09551 2.10316 2.02100 2.13355 2.12864 2.04928 2.10634 2.12757 2.12279 2.07859 2.08180 2.12105 2.08469 2.07745 -3.13461 -1.04592 1.05291 -3.12637 0.01502 0.00055 -3.13839 -0.00050 3.13937 -2.44790 1.71038 -0.36476 1.55134 -0.57357 -2.64871 1.28737 -2.90748 -0.87660 -2.72003 -0.63169 1.39919 -2.67723 -0.58510 1.43824 1.32077 -2.87028 -0.84694 -0.00035 3.13796 0.00001 -3.13979 -3.03930 1.15256 -0.95735 -0.87532 -2.96664 1.20663 1.14421 -0.94712 -3.05703 -1.07715 1.01899 3.11599 3.12590 -1.06115 1.03585 1.10266 -3.08440 -0.98739 -1.08580 1.00862 3.10617 3.11412 -1.07464 1.02291 1.09555 -3.09321 -0.99566 0.00481 -3.14008 -3.13659 0.00170 3.14027 0.00037 -0.00153 -3.14143 3.13285 -0.00542 -0.00542 3.13949 -0.00074 -3.14151 3.13767 -0.00310 0.00035 -3.14079 3.14026 -0.00088 -0.00042 3.14127 3.14033 -0.00116 0.00034 3.14035 -3.13964 0.00038 -3.13948 0.00166 0.00015 3.14129 3.13907 -0.00194 -0.00057 -3.14158 0.00063 -3.14106 -3.14142 0.00008 -0.00046 3.14101 3.14158 -0.00013 0.00026 -3.14114 3.14126 -0.00014 0.00027 -3.14151 -3.14120 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.007177 0.001724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071164e-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 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 8 11 13 16 5 6 7 13 17 8 24 25 9 26 27 10 28 29 30 31 32 33 34 35 36 37 12 14 13 15 18 38 19 39 17 20 21 19 40 41 22 42 23 43 23 44 45 1.4778 1.3882 1.4628 1.406 1.4843 1.4867 1.4888 1.3299 1.4175 1.5344 1.1132 1.1034 1.5403 1.1052 1.1194 1.5407 1.1065 1.1194 1.1073 1.1091 1.1053 1.104 1.1061 1.1049 1.104 1.1061 1.4357 1.4189 1.4596 1.4241 1.4095 1.0932 1.4066 1.0931 1.4247 1.3998 1.4109 1.4137 1.0956 1.0943 1.4165 1.0932 1.4131 1.0936 1.4244 1.0953 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 = -0.0001|-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 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 8 13 5 5 6 13 3 3 3 8 8 24 3 3 3 9 9 26 3 3 3 10 10 28 1 1 1 5 5 30 6 6 6 32 32 33 7 7 7 35 35 36 1 1 12 11 11 13 2 2 4 11 11 18 12 12 19 2 2 17 4 4 16 14 14 19 15 15 18 16 16 22 17 17 23 20 20 23 21 21 22 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 11 16 6 7 7 17 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 14 14 13 15 15 4 12 12 18 38 38 19 39 39 17 20 20 16 21 21 19 40 40 18 41 41 22 42 42 23 43 43 23 44 44 22 45 45 118.8185 103.8195 113.6748 112.5945 113.5338 105.8598 109.6056 112.8343 110.1143 109.0624 108.5592 106.5427 112.8028 107.6662 111.4222 108.4836 109.7613 106.4388 113.1114 107.6364 111.2711 108.5212 109.8319 106.169 106.1772 110.562 109.7986 110.3228 111.0044 108.9588 111.8751 110.0864 110.4713 108.0062 107.5232 108.7738 111.9595 110.1195 110.4391 107.8643 107.5518 108.7984 117.1402 123.0621 119.7978 122.6661 118.3119 119.0217 112.9512 114.5065 132.5421 120.5149 120.0577 119.4273 121.6311 118.0865 120.2824 107.8392 128.4769 123.6839 109.5303 130.5187 119.9509 120.311 119.3961 120.2929 119.4332 120.0622 120.5046 115.7951 122.2411 121.9638 117.4159 120.685 121.8991 121.6263 119.096 119.2777 121.5279 119.4435 119.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 16 16 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 17 17 13 13 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 14 14 1 1 12 12 11 11 15 15 11 11 13 13 11 11 38 38 12 12 39 39 2 2 20 20 2 2 17 17 4 4 16 16 14 14 40 40 16 16 42 42 17 17 43 43 20 20 44 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 8 8 8 11 11 13 13 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 13 13 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 5 30 31 12 14 4 12 17 20 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 2 12 16 21 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 15 13 15 18 38 18 38 2 4 2 4 19 39 19 39 19 40 19 40 18 41 18 41 4 21 4 21 22 42 22 42 23 43 23 43 15 41 15 41 23 44 23 44 22 45 22 45 21 45 21 -179.5355 -59.8622 60.3919 -179.1604 0.8166 0.0516 -179.8157 -0.0359 179.8622 -140.1776 98.0761 -20.8195 88.9266 -32.8197 -151.7153 73.7612 -166.58 -50.2209 -155.8086 -36.1498 80.2093 -153.3378 -33.4643 82.4696 75.6954 -164.4311 -48.4972 -0.0442 179.7919 0.0196 -179.884 -174.1559 66.0148 -54.8702 -50.174 -170.0033 69.1118 65.5343 -54.2949 -175.1799 -61.6995 58.3995 178.5511 179.1148 -60.7863 59.3653 63.1927 -176.7083 -56.5567 -62.1499 57.8477 178.0307 178.4846 -61.5177 58.6652 62.8253 -177.1771 -56.9941 0.2939 -179.9005 -179.6839 0.1217 179.9137 0.0011 -0.1099 -180.0225 179.4418 -0.3923 -0.3624 179.8034 -0.0499 -180.0006 179.763 -0.1877 0.0231 -179.9541 179.9362 -0.041 -0.0357 179.9705 179.914 -0.0799 0.0123 179.9277 -179.8918 0.0235 -179.8764 0.0985 0.0071 179.982 179.8619 -0.1074 -0.0332 -180.0025 0.0498 -179.9563 -179.9732 0.0206 -0.0269 179.9675 179.9981 -0.0075 0.0139 -179.9762 179.9829 -0.0072 0.0171 -179.9928 -179.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:9,10,6,7,19,23,18,22,15,21,14,20,5,8,12,17,11,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s2s4s12;s11;s12;s2;s4s16;s14;s15s18;s16;s17;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.199702 0.000000 3.679980 6.846398 0.000000 2.732257 2.266470 4.960433 0.000000 2.402807 5.650300 1.438226 3.671883 0.000000 4.804693 7.560104 1.471122 5.539238 2.402600 0.000000 4.190450 7.888985 1.471042 6.041905 2.402692 2.402595 0.000000 1.425588 5.203628 2.444602 3.623032 1.517824 3.760805 2.882718 0.000000 5.040733 6.926459 2.468041 4.986483 2.862260 1.514755 3.762091 4.257501 0.000000 5.622845 9.146775 2.467954 7.361890 3.748272 2.879064 1.514734 4.248997 4.274952 0.000000 1.363673 3.661389 4.758538 2.998106 3.609277 5.970248 5.231539 2.378151 6.113908 6.569516 0.000000 2.404451 2.362150 5.628845 2.487298 4.437429 6.697062 6.341727 3.468872 6.536225 7.645325 1.398919 0.000000 2.844667 1.362513 5.638930 1.314907 4.385337 6.442260 6.604561 3.884565 5.991638 7.913259 2.469856 1.436972 0.000000 2.373647 4.783850 5.353686 4.390313 4.423112 6.712338 5.498378 2.956950 7.080064 6.731676 1.394881 2.422790 3.744527 0.000000 3.670896 2.701401 6.838405 3.707158 5.737556 7.970462 7.477591 4.635502 7.804454 8.710742 2.416074 1.398816 2.448859 2.789667 0.000000 4.810992 1.365553 6.994616 2.257025 5.823787 7.453194 8.176929 5.727950 6.604162 9.409393 4.612529 3.487760 2.143613 5.873604 4.047696 0.000000 4.103316 2.223934 5.934367 1.373868 4.748867 6.267180 7.143122 4.917809 5.423089 8.391051 4.299450 3.529305 2.109171 5.673775 4.499369 1.387139 0.000000 3.650945 4.956985 6.612903 5.176432 5.725236 7.981393 6.777577 4.266547 8.262276 7.921622 2.416093 2.797640 4.234507 1.394881 2.415948 6.218209 6.318618 0.000000 4.153210 4.096081 7.264977 4.901937 6.281308 8.540335 7.666481 4.957267 8.582239 8.833512 2.789763 2.422784 3.730746 2.415829 1.394878 5.441358 5.826734 1.394728 0.000000 6.198443 2.470538 8.206050 3.592574 7.093844 8.537840 9.450677 7.086123 7.537517 10.635620 5.973875 4.782870 3.506455 7.196916 5.129581 1.389288 2.459793 7.427216 6.513232 0.000000 5.095109 3.542616 6.289638 2.530648 5.226625 6.296264 7.573786 5.748378 5.253208 8.747089 5.527909 4.893452 3.495356 6.920858 5.901388 2.402168 1.402289 7.661799 7.222650 2.857699 0.000000 6.867919 3.671857 8.440615 4.139563 7.394632 8.533589 9.755295 7.659345 7.390044 10.894931 6.885319 5.836411 4.448667 8.192863 6.373011 2.359998 2.787861 8.578194 7.767340 1.398951 2.442309 0.000000 6.410330 4.081424 7.593359 3.737154 6.590426 7.519974 8.918658 7.091135 6.349044 10.039858 6.702733 5.883534 4.446677 8.077939 6.694622 2.731498 2.404289 8.681160 8.071224 2.441793 1.402299 1.400380 0.000000 2.628954 5.999437 2.113675 3.862732 1.098494 2.677269 2.717506 2.149758 3.217136 4.131647 3.979205 4.842064 4.715144 4.808794 6.195449 6.081174 4.899853 6.167973 6.758105 7.338142 5.243969 7.544533 6.635764 0.000000 2.567545 4.916570 2.107362 2.911797 1.095579 2.681468 3.371318 2.097167 2.510142 4.569065 3.632920 4.121569 3.763544 4.690411 5.443549 4.934020 3.830070 5.883677 6.199408 6.143570 4.250143 6.384910 5.580760 1.750755 0.000000 5.727242 8.460138 2.118969 6.525583 3.351115 1.094731 2.678506 4.556867 2.094978 2.527111 6.825137 7.572695 7.372974 7.461016 8.789104 8.366349 7.223567 8.691423 9.291382 9.415497 7.228698 9.395104 8.393775 3.706797 3.653607 0.000000 5.047398 7.989356 2.135486 5.834861 2.739217 1.097313 2.651132 4.145816 2.147601 3.225684 6.326118 7.114996 6.831218 7.074743 8.445392 7.827516 6.555274 8.409488 9.019642 8.914477 6.482422 8.835344 7.728854 2.554553 3.138105 1.770158 0.000000 3.851683 7.697738 2.124154 6.046058 2.679310 3.365976 1.093380 2.530986 4.583029 2.078601 4.700766 5.909327 6.401274 4.728750 6.925542 8.164622 7.257506 5.951911 6.944399 9.487473 7.874793 9.943047 9.229439 3.105698 3.679496 3.662343 3.681897 0.000000 4.366023 8.231864 2.137357 6.253544 2.689418 2.706884 1.097231 3.275832 4.110483 2.154013 5.529540 6.688838 6.909649 5.818309 7.884906 8.465953 7.351520 7.161571 8.089853 9.746283 7.703263 9.989093 9.074515 2.540955 3.713388 3.110051 2.488470 1.767823 0.000000 2.084855 5.124469 2.683567 3.878126 2.156311 4.049565 3.221324 1.098492 4.423279 4.334344 2.500767 3.408308 3.924904 2.934045 4.394936 5.743466 5.102206 4.039397 4.655019 7.061934 6.014341 7.721143 7.275740 3.062672 2.458573 4.685844 4.671821 2.757151 3.897675 0.000000 2.015879 6.090171 2.775625 4.571073 2.179981 4.144268 2.618018 1.093165 4.944036 3.978713 2.831871 4.132781 4.756946 2.951845 5.176499 6.694643 5.900245 4.295146 5.242939 8.070163 6.728638 8.668777 8.090502 2.514944 3.035246 4.841359 4.388711 1.985669 2.870104 1.783402 0.000000 4.617650 6.255457 2.878087 4.214791 2.717707 2.182564 4.195998 4.127212 1.094632 4.993931 5.722413 6.041260 5.344530 6.822910 7.359583 5.828343 4.564645 8.010202 8.244248 6.750738 4.299627 6.546471 5.440257 2.850404 2.137177 3.027668 2.455439 4.941326 4.375381 4.454463 4.897617 0.000000 5.042268 6.557749 2.667916 4.862811 3.079979 2.174887 4.055623 4.228562 1.095473 4.485987 5.930628 6.235904 5.716555 6.876762 7.403307 6.297299 5.267546 7.947733 8.180754 7.199118 5.230557 7.146397 6.252722 3.733783 2.562763 2.528365 3.071182 4.710098 4.639691 4.123755 5.020942 1.783027 0.000000 6.111024 7.799182 3.399547 5.883398 3.915820 2.146617 4.538184 5.339533 1.096125 4.804888 7.196700 7.575252 6.944065 8.175470 8.839981 7.345858 6.153362 9.356111 9.653428 8.157280 5.770406 7.847648 6.731020 4.144975 3.577141 2.331549 2.533989 5.454303 4.807306 5.503286 5.981754 1.754083 1.764150 0.000000 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4.368022 0.000000 7.397904 5.254069 9.450192 4.716250 8.139295 9.752204 9.934012 8.537395 10.139520 11.474642 7.855330 7.045952 5.588953 9.259501 7.894801 3.867928 3.410824 9.893922 9.285889 3.458996 2.172154 2.177718 1.095277 7.439909 7.740267 10.698472 9.030348 9.629121 9.621623 9.219556 9.176824 9.365643 10.983005 10.564116 11.940444 11.891782 11.905282 9.964960 7.571177 10.989384 9.995485 4.368951 2.529554 2.491508 0.000000 0.3234406 0.1265594 0.0971259 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 84804 LenC2= 13622 LenP2D= 41687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.34D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.386912830693 -995.529083440983 -0.142170610290 -995.685803213221 -0.156719772238 -994.897108377419 0.788694835802 -995.698835696580 -0.801727319162 -995.785973126389 -0.087137429809 -995.786908581670 -0.000935455281 -995.787010314993 -0.000101733322 -995.787031449619 -0.000021134626 -995.786878512193 0.000152937426 -995.786886592975 -0.000008080781 -995.786885686603 0.000000906371 -995.786886821114 -0.000001134511 -995.786886833880 -0.000000012767 -995.786886834618 -0.000000000738 -995.786886834790 -0.000000000171 -995.786886834810 -0.000000000020 -995.786886835 17 9.926871436410e+02 -6.040414357220e+03 2.191410144449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. -1.61079419e-01 1.12635072e-01 3.02374068e-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 45 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 1 1 1 1 1 1 0.021284961 -0.018778285 -0.019647608 0.032180401 0.020974014 0.016330808 -0.016956956 -0.002007478 0.008754421 -0.023988862 -0.004575064 -0.008420460 0.023069087 0.007725104 -0.003817280 0.006395615 -0.003224887 0.015768606 -0.006183774 0.005526030 0.015401449 -0.018965904 0.004931311 0.003772922 0.007824970 -0.012404297 -0.000935763 -0.015151544 -0.002639239 -0.000681443 -0.011716105 0.009848971 -0.000669116 0.008131934 -0.008348418 -0.001564611 -0.042837729 0.027004254 -0.008852586 -0.006288315 0.012362378 0.001356401 0.008298332 0.016047075 0.005373241 0.038809271 -0.012429493 0.010717485 0.003286439 -0.036881276 -0.007564343 -0.007506542 0.008699829 -0.000565445 0.008324603 0.006459410 0.004759344 0.003007730 0.003572661 0.001967478 -0.003860226 -0.007513478 -0.002907275 0.014370618 -0.000613945 0.005009185 -0.009502286 -0.008372730 -0.005352729 -0.000199222 -0.001248611 -0.015269116 0.002158771 -0.003232816 0.002627196 -0.007355141 0.003683750 0.001399244 -0.003779783 -0.003455328 -0.014370262 0.006907678 0.006236704 -0.001248603 -0.001403003 -0.002235660 -0.014927939 -0.001202798 0.000361445 0.006552228 -0.011938432 0.002700512 0.000324013 0.006089369 0.000941586 -0.002257820 0.001062766 0.003990064 0.004303686 -0.001299577 -0.006960445 0.000659295 -0.002470767 -0.006119912 0.000688695 0.003468085 -0.000314079 0.004913315 -0.005717221 0.004090395 -0.001530755 -0.005271482 -0.002573191 -0.002462856 0.003701157 -0.006162453 -0.000264291 -0.003229669 0.005688214 -0.000091772 0.003326529 0.004453633 0.002336137 0.005085823 0.004127981 0.002806913 -0.005490216 -0.001973513 -0.002589223 0.004852291 -0.002161752 0.001197720 0.000679122 -0.005198970 -0.001028484 0.042837729 0.010627815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.824060957346 -995.824099000692 -0.000038043347 -995.824099027369 -0.000000026676 -995.824099157243 -0.000000129874 -995.824099223588 -0.000000066345 -995.824099229539 -0.000000005951 -995.824099230150 -0.000000000611 -995.824099230206 -0.000000000055 -995.824099230157 0.000000000049 -995.824099230 9 9.908568330364e+02 -5.888740900919e+03 2.116777730495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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 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 -18.823665 -18.791502 -14.000760 -13.987076 -9.993631 -9.975443 -9.963472 -9.950131 -9.936627 -9.930405 -9.919776 -9.918271 -9.917976 -9.916782 -9.915898 -9.913084 -9.912007 -9.911188 -9.910636 -9.909119 -9.905666 -9.883073 -9.881470 -1.018435 -0.972778 -0.848586 -0.834888 -0.788489 -0.774326 -0.714581 -0.701784 -0.686135 -0.682129 -0.671154 -0.663073 -0.636646 -0.591816 -0.580902 -0.559580 -0.556324 -0.548049 -0.532451 -0.524773 -0.505664 -0.483325 -0.465165 -0.451831 -0.445273 -0.440453 -0.427201 -0.417833 -0.412594 -0.410058 -0.404813 -0.398455 -0.396631 -0.393432 -0.380771 -0.377827 -0.362289 -0.354304 -0.350942 -0.339106 -0.335883 -0.333610 -0.328440 -0.320579 -0.319134 -0.312782 -0.310916 -0.307578 -0.302700 -0.295347 -0.291360 -0.288707 -0.278485 -0.277636 -0.247737 -0.222610 -0.217305 -0.211902 -0.191073 -0.161196 -0.082755 -0.035941 -0.030164 -0.023599 0.017431 0.048208 0.067181 0.080620 0.085020 0.087471 0.090034 0.100385 0.108106 0.108585 0.115276 0.119395 0.126527 0.129207 0.130501 0.132404 0.136839 0.142442 0.144239 0.147847 0.154882 0.158889 0.161242 0.164150 0.170582 0.172411 0.176650 0.178720 0.187397 0.188284 0.191903 0.198166 0.203158 0.211060 0.215400 0.221256 0.223243 0.229185 0.235550 0.241277 0.253329 0.254228 0.259987 0.265498 0.267295 0.270628 0.274403 0.275081 0.278049 0.300820 0.302004 0.303814 0.307803 0.310601 0.314535 0.321532 0.323577 0.331953 0.340699 0.342479 0.345032 0.349425 0.356984 0.361087 0.368426 0.372526 0.377786 0.382299 0.383525 0.388331 0.394697 0.395653 0.401293 0.407191 0.407812 0.409695 0.416964 0.422747 0.423639 0.429840 0.437413 0.443457 0.448290 0.456912 0.467989 0.472386 0.480124 0.480312 0.483141 0.493716 0.495463 0.502712 0.524910 0.555330 0.557222 0.571709 0.598296 0.609850 0.612674 0.613997 0.618040 0.635076 0.648454 0.661035 0.668115 0.690188 0.703148 0.704611 0.715452 0.731222 0.743907 0.773893 0.797820 0.806297 0.857301 0.871699 0.873362 0.882457 0.899742 0.906564 0.911863 0.918939 0.929527 0.938979 0.952266 0.959030 0.969292 0.976271 0.984043 0.998205 1.003380 1.029060 1.034825 1.043147 1.053297 1.063706 1.074951 1.083761 1.091573 1.108939 1.119093 1.122299 1.133822 1.135293 1.143851 1.166298 1.179595 1.190284 1.196563 1.210902 1.228275 1.259652 1.287759 1.293990 1.338734 1.354462 1.364702 1.422927 1.458122 1.485259 1.501430 1.542699 1.787488 1.817565 22.264410 22.383858 22.496399 22.504880 22.525589 22.533251 22.554313 22.566866 22.575845 22.618544 22.626862 22.630548 22.644549 22.654177 22.658267 22.669220 22.707518 22.764817 22.778606 31.535490 31.568235 41.537898 41.570819 29.115502 29.115319 22.045579 22.049886 15.954356 15.955449 15.953252 15.958065 15.952705 15.953122 15.959289 15.957172 15.959357 15.955053 15.955703 15.956628 15.954238 15.955000 15.954117 15.956514 15.955429 15.957130 15.957114 2.363983 2.526400 2.217296 1.720454 1.557741 1.552608 1.601781 1.595932 1.393326 1.681919 1.678551 1.726701 1.585563 1.648070 1.504845 1.395812 1.655653 1.579637 1.558482 1.614290 1.370465 1.407019 1.674638 1.519897 1.422520 1.051324 1.215071 1.349312 1.335735 1.369015 1.188505 1.225327 1.250611 1.233166 1.407168 1.165592 1.241643 1.768617 1.194584 1.355806 1.174698 1.281991 1.458606 1.312113 1.277596 1.229036 1.249202 1.179598 1.800382 1.352645 1.545948 1.309248 1.884848 1.529315 1.168084 2.106617 1.457347 1.404955 1.608308 1.706848 1.633638 1.492826 1.618004 1.602782 1.835572 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0.12423 0.23913 1.17434 0.81414 0.74768 0.55410 0.91193 0.92611 0.79364 0.12195 0.08640 0.23449 1.17438 0.81408 0.75176 0.55531 0.93207 0.91359 0.76906 0.07303 0.13151 0.22328 1.17442 0.81417 0.75548 0.52541 0.93376 0.89557 0.76843 0.12814 -0.02420 0.24107 1.17441 0.81417 0.75412 0.52366 0.90094 0.92829 0.77536 -0.03188 0.13714 0.24729 0.51117 0.26055 0.51529 0.25866 0.51803 0.27753 0.51298 0.29516 0.51807 0.27454 0.51259 0.29359 0.51328 0.26126 0.51489 0.27471 0.51220 0.27516 0.50915 0.26557 0.50939 0.28272 0.51232 0.27862 0.50915 0.26698 0.50937 0.28234 0.51637 0.23046 0.51307 0.21648 0.51571 0.25578 0.51554 0.25336 0.51174 0.23770 0.51271 0.23401 0.51528 0.25607 0.51546 0.25660 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 45 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 H H H H H H -0.232226 -0.289584 -0.111101 -0.004937 -0.402053 -0.324947 -0.329217 -0.303616 -0.671951 -0.669781 0.236531 0.173825 0.049648 -0.362709 -0.322749 0.254254 0.020462 -0.234446 -0.255230 -0.364777 -0.338055 -0.212254 -0.223509 0.228282 0.226050 0.204440 0.191856 0.207386 0.193828 0.225456 0.210403 0.212644 0.225284 0.207891 0.209054 0.223873 0.208284 0.253179 0.270450 0.228508 0.231099 0.250566 0.253286 0.228660 0.227943 0.00000 -6.08132239e-01 -7.95926883e-03 -7.25113696e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5457 -0.0202 -0.1843 1.5568 -116.7296 -120.8402 -139.8657 -0.3176 -1.5970 3.8464 9.0823 4.9716 -14.0539 -0.3176 -1.5970 3.8464 83.8371 59.0192 -9.2744 12.8367 -16.7720 -31.3385 -10.9698 9.9812 3.9247 10.8829 -9604.9702 -3482.6869 -906.7188 -254.2851 381.2088 -279.3021 -134.5394 523.7603 -293.3557 -2161.4296 -1899.4603 -812.5216 -23.8030 87.5323 -69.9282 0 -995.8240992 5.954E-9 1.925E-5 6.7524323,3.6962812,-10.4487135,-0.2361203,-1.1873125,2.8596792 C01 [X(C19H22N2O2)] -0.6081322 -0.0079593 -0.0725114 @ 0.000045709 -0.000011909 -0.000000503 -0.000046679 0.000048058 0.000006124 -0.000021278 0.000030317 0.000036891 -0.000016884 0.000023537 -0.000022803 0.000031036 -0.000008032 -0.000024923 0.000010070 -0.000031659 -0.000025758 -0.000001678 -0.000014253 0.000004319 -0.000059563 0.000000105 -0.000003998 -0.000002267 0.000009610 -0.000007131 0.000016285 -0.000000089 0.000005038 0.000017135 0.000037517 -0.000008566 -0.000042324 -0.000051873 -0.000013516 0.000063675 -0.000019727 0.000025925 -0.000011445 0.000005154 0.000005597 -0.000006071 0.000030788 -0.000002212 -0.000034205 -0.000086287 -0.000014821 0.000044754 0.000045397 0.000015314 -0.000014803 -0.000021358 -0.000010442 0.000026247 -0.000014019 0.000000325 -0.000003047 0.000025355 0.000007185 -0.000006638 -0.000003636 0.000004385 -0.000012197 -0.000013043 0.000001168 0.000012818 0.000008115 0.000000605 -0.000000212 -0.000003643 0.000011219 -0.000016149 0.000006106 0.000001797 0.000003162 -0.000003416 0.000007844 -0.000009942 0.000014104 0.000003677 -0.000005589 -0.000007146 -0.000001440 0.000006668 0.000007504 0.000002116 0.000017777 -0.000004941 -0.000006817 0.000010685 -0.000009653 -0.000000326 -0.000004479 -0.000001156 0.000003656 0.000003305 -0.000002566 -0.000002898 0.000005523 0.000003325 0.000002747 -0.000002417 -0.000000025 -0.000008501 -0.000002145 -0.000006552 -0.000000421 -0.000000310 -0.000002189 0.000004534 0.000012187 0.000010234 0.000008070 -0.000003203 0.000000737 0.000001520 0.000006636 0.000001383 0.000002781 -0.000011079 0.000003389 -0.000011346 -0.000000743 -0.000007138 -0.000002093 0.000003562 0.000004681 0.000001789 -0.000000886 0.000005235 0.000002122 -0.000000999 0.000003659 0.000001768 288.2154999999998 AuxInfo=1/0/N:9,10,6,7,19,23,18,22,15,21,14,20,5,8,12,17,11,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s2s4s12;s11;s12;s2;s4s16;s14;s15s18;s16;s17;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000036291 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:9,10,6,7,19,23,18,22,15,21,14,20,5,8,12,17,11,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s2s4s12;s11;s12;s2;s4s16;s14;s15s18;s16;s17;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18329.inp" -scrdir="/scratch/" chk=000036291-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 000036291 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 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 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000160 0.000047 0.065959 0.025739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.2822382040 274 640 274 83 83 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 45 45 45 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 0 288.2154999999998 AuxInfo=1/0/N:9,10,6,7,19,23,18,22,15,21,14,20,5,8,12,17,11,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s2s4s12;s11;s12;s2;s4s16;s14;s15s18;s16;s17;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.310099 0.000000 3.727229 7.864697 0.000000 2.823656 2.329319 5.862863 0.000000 2.408712 6.407800 1.484322 4.385802 0.000000 4.830928 8.771028 1.486696 6.642774 2.487103 0.000000 4.428129 8.433542 1.488803 6.476908 2.473425 2.488850 0.000000 1.477848 5.787559 2.466969 4.181196 1.534378 3.702184 3.242702 0.000000 5.114698 8.959288 2.521493 6.954316 3.156801 1.540335 3.819392 4.049968 0.000000 5.634950 9.767686 2.528055 7.912528 3.801713 3.183150 1.540711 4.295542 4.316409 0.000000 1.388238 3.810845 4.914411 3.142072 3.723409 6.080590 5.531343 2.467618 6.236909 6.581494 0.000000 2.409740 2.457949 6.131497 2.554239 4.805034 7.220374 6.725390 3.769632 7.366850 7.878738 1.435708 0.000000 2.856804 1.462802 6.411289 1.329931 4.961752 7.347821 7.012436 4.334187 7.566135 8.337476 2.540440 1.459605 0.000000 2.467722 4.922175 5.264627 4.553579 4.377876 6.504387 5.811737 2.876683 6.568371 6.575154 1.418892 2.469648 3.824728 0.000000 3.705047 2.758601 7.361404 3.775170 6.112000 8.496523 7.911909 4.922874 8.568302 8.951062 2.455333 1.424091 2.485019 2.816309 0.000000 4.952304 1.405964 8.183107 2.321500 6.706784 8.939794 8.742576 6.394159 9.187240 10.175181 4.798517 3.610244 2.258106 6.056705 4.142542 0.000000 4.239116 2.287776 7.076935 1.417465 5.618050 7.732018 7.649588 5.569432 8.050919 9.132175 4.484498 3.641554 2.192779 5.871306 4.599298 1.424739 0.000000 3.743910 5.061640 6.661195 5.317947 5.782355 7.898733 7.156607 4.286138 7.895719 7.838834 2.455789 2.848218 4.307083 1.409496 2.435454 6.366660 6.487295 0.000000 4.230799 4.162422 7.597590 5.008563 6.529034 8.801210 8.108620 5.141143 8.809301 8.945692 2.843456 2.471340 3.789012 2.448809 1.406575 5.549091 5.955243 1.413730 0.000000 6.349751 2.526947 9.506294 3.661857 8.034688 10.203649 10.042075 7.785189 10.448055 11.497474 6.172683 4.925066 3.637271 7.391310 5.250414 1.399850 2.490324 7.588269 6.637586 0.000000 5.228085 3.620887 7.511692 2.568762 6.129874 7.967526 8.050415 6.401151 8.347873 9.580111 5.709791 5.005770 3.578853 7.122302 6.009099 2.455143 1.410907 7.836235 7.358383 2.906088 0.000000 7.022005 3.742139 9.809485 4.203574 8.373966 10.358306 10.326495 8.375729 10.654589 11.834041 7.089095 5.979341 4.574949 8.399391 6.500708 2.385748 2.807860 8.752375 7.904172 1.416504 2.476045 0.000000 6.552931 4.159499 8.921044 3.785948 7.542977 9.347483 9.432463 7.779805 9.704007 10.964990 6.896085 6.011937 4.552345 8.284357 6.814935 2.772963 2.413233 8.858463 8.210699 2.480172 1.413137 1.424357 0.000000 2.558000 6.089029 2.173691 3.965438 1.113218 3.100919 2.600672 2.170090 4.032564 4.110111 3.898290 4.772718 4.699943 4.755635 6.132964 6.244451 5.085929 6.115106 6.707411 7.522309 5.487276 7.771000 6.885573 0.000000 2.675192 6.315978 2.132427 4.229179 1.103425 2.519023 3.377020 2.156298 2.767525 4.643115 3.985970 4.919071 4.916344 4.765500 6.254579 6.508540 5.369654 6.131468 6.774667 7.795205 5.787856 8.061517 7.184846 1.776598 0.000000 5.755926 9.779104 2.104507 7.655859 3.404272 1.105185 2.547642 4.520558 2.161821 2.736518 6.965880 8.162869 8.345570 7.270720 9.409650 9.960554 8.746300 8.650653 9.634084 11.225220 8.953907 11.363673 10.327854 3.926757 3.597881 0.000000 5.038548 8.639391 2.163066 6.396733 2.707200 1.119361 2.943688 4.159088 2.188951 3.887453 6.380900 7.368255 7.273062 7.015129 8.719574 8.632538 7.336736 8.419971 9.188952 9.821438 7.386801 9.832569 8.726004 2.988543 2.548714 1.781735 0.000000 3.910774 7.779872 2.106911 5.977423 2.512312 3.403537 1.106492 2.879175 4.617799 2.163605 4.883569 6.040312 6.392706 5.144463 7.165287 8.168732 7.175609 6.434247 7.344851 9.473691 7.692944 9.847351 9.054488 2.428388 3.582185 3.621237 3.792032 0.000000 4.993753 8.714595 2.163019 6.637738 2.944223 2.693380 1.119359 4.007767 4.203949 2.190192 6.193517 7.258147 7.340807 6.652723 8.515488 8.855207 7.670935 8.006167 8.851875 10.084223 7.885555 10.223334 9.227647 2.729965 3.707030 2.664977 2.739618 1.779634 0.000000 2.135319 6.265878 2.773958 4.824793 2.181867 3.793922 3.794520 1.107285 3.738775 4.588421 2.778297 4.127144 4.851773 2.837588 5.130729 6.960299 6.212536 4.178950 5.165257 8.349975 7.085038 8.995002 8.446018 3.089829 2.461335 4.594202 4.430137 3.626228 4.670225 0.000000 2.127069 6.232965 2.695509 4.795083 2.191873 4.129558 2.974631 1.109075 4.691976 3.840883 2.770943 4.109325 4.824023 2.846465 5.116379 6.922528 6.176474 4.184493 5.160346 8.308408 7.046926 8.951228 8.403913 2.582926 3.088250 4.745693 4.673080 2.334094 3.846038 1.803911 0.000000 4.512505 8.110173 2.826657 6.163702 2.909284 2.205235 4.278040 3.687726 1.105320 5.024708 5.601627 6.623463 6.761837 6.048588 7.822985 8.327177 7.230267 7.343933 8.145696 9.568995 7.561629 9.797203 8.895325 3.806009 2.203423 3.098795 2.572745 4.890181 4.678431 3.325894 4.535497 0.000000 5.323482 9.336501 2.773536 7.476382 3.571761 2.181620 3.988530 4.112333 1.103991 4.168052 6.288791 7.525016 7.925185 6.378216 8.617271 9.712975 8.668176 7.645112 8.680991 11.019548 9.102927 11.342153 10.475451 4.571496 3.378069 2.503027 3.105837 4.737867 4.597606 3.583184 4.622064 1.787440 0.000000 6.123499 9.800354 3.472528 7.748125 4.133461 2.188122 4.632588 5.127769 1.106113 5.024130 7.267842 8.339785 8.444285 7.640580 9.557694 9.929545 8.746218 8.955688 9.840042 11.135628 8.908956 11.240101 10.220548 4.899955 3.638389 2.500571 2.509251 5.528493 4.842091 4.821708 5.782521 1.783663 1.796743 0.000000 6.343703 10.517229 2.838490 8.562406 4.278694 2.948256 2.206332 4.970071 3.994584 1.104938 7.365600 8.669290 9.071307 7.389839 9.784303 10.860571 9.750027 8.680560 9.801018 12.171694 10.105813 12.436116 11.493213 4.670697 4.931306 2.164283 3.665325 3.100864 2.572791 5.132688 4.694023 4.881742 3.847953 4.498828 0.000000 5.490548 9.706719 2.777248 8.011156 3.958895 3.600878 2.182383 4.081112 4.426716 1.104002 6.265279 7.635260 8.274329 6.038020 8.594005 10.255815 9.312795 7.228480 8.430672 11.616669 9.902927 12.073598 11.299959 4.458960 4.805163 3.279352 4.488901 2.509942 3.107220 4.182200 3.530868 5.072984 4.026269 5.233040 1.785532 0.000000 6.294633 10.266716 3.477495 8.461602 4.609226 4.156214 2.188026 5.053690 5.382641 1.106090 7.184618 8.431679 8.876660 7.162355 9.465759 10.660795 9.638406 8.365538 9.448324 11.954437 10.062456 12.277012 11.415028 4.713050 5.526451 3.649118 4.713139 2.497072 2.512966 5.467618 4.441548 6.084937 5.268040 6.045751 1.783663 1.797011 0.000000 2.732430 5.917232 4.671940 5.256215 4.060521 5.926385 5.194200 2.534339 5.982876 5.769868 2.182212 3.462203 4.717076 1.093163 3.909411 6.973723 6.636116 2.166967 3.434565 8.337798 7.799699 9.270991 9.038169 4.603621 4.553455 6.590506 6.575966 4.602641 6.140955 2.299212 2.327301 5.606033 5.659088 7.071309 6.560552 5.127308 6.388469 0.000000 4.571684 2.318193 8.284349 3.988834 6.970338 9.377031 8.828632 5.885264 9.450812 9.930333 3.439157 2.165307 2.665151 3.909318 1.093065 3.709890 4.487820 3.430316 2.173437 4.607819 5.878419 5.950809 6.476178 6.898355 7.046152 10.320983 9.515975 8.072872 9.360123 6.135065 6.116467 8.655087 9.563777 10.405736 10.763423 9.621482 10.422828 5.002445 0.000000 4.631565 6.123593 7.154430 6.399532 6.453553 8.397844 7.597341 4.921791 8.345002 8.086268 3.443249 3.943833 5.402715 2.168672 3.431671 7.446876 7.582201 1.095643 2.182132 8.646488 8.927300 9.832067 9.953908 6.874081 6.854365 9.064160 9.026155 6.892496 8.525408 4.677623 4.690482 7.874884 7.958611 9.406316 8.921413 7.356299 8.586720 2.484380 4.341740 0.000000 5.324990 4.762475 8.658590 5.935011 7.616752 9.867579 9.143950 6.211293 9.839970 9.924707 3.937788 3.458753 4.656699 3.442353 2.172141 6.168330 6.756134 2.183311 1.094339 7.113674 8.167039 8.451395 8.905605 7.795280 7.858451 10.686219 10.275246 8.358314 9.903364 6.188775 6.184606 9.172248 9.668270 10.866761 10.793456 9.363472 10.397679 4.339576 2.505968 2.521890 0.000000 7.036764 2.863257 10.365284 4.507028 8.889117 11.122272 10.894786 8.502689 11.327521 12.315719 6.669079 5.317078 4.209717 7.771064 5.353887 2.188024 3.484772 7.773475 6.675116 1.093196 3.999273 2.200245 3.478505 8.418077 8.679805 12.146848 10.795319 10.273656 10.993726 9.019953 8.978280 10.431150 11.841756 12.045614 13.028617 12.373058 12.761631 8.778738 4.532003 8.785023 6.988549 0.000000 5.171125 4.469571 6.923324 2.893166 5.631680 7.244149 7.451589 6.153562 7.688551 8.990396 5.900721 5.446136 4.119809 7.315953 6.604328 3.451736 2.182076 8.191695 7.887595 3.999676 1.093608 3.474962 2.196863 4.944986 5.247937 8.197779 6.565260 7.207942 7.183611 6.864456 6.829375 6.966171 8.521443 8.176798 9.437422 9.403913 9.477984 7.862681 6.623747 9.262568 8.776342 5.092850 0.000000 8.114472 4.671824 10.880616 5.297983 9.453128 11.398394 11.382277 9.471044 11.689131 12.895386 8.148790 6.995780 5.619878 9.437378 7.415244 3.385570 3.902946 9.725646 8.806697 2.171458 3.456864 1.095345 2.180492 8.833606 9.125328 12.398878 10.837418 10.904399 11.244025 10.085587 10.039885 10.825012 12.396462 12.241308 13.491010 13.153203 13.320020 10.330650 6.773679 10.794041 9.278386 2.528035 4.368022 0.000000 7.397904 5.254068 9.450192 4.716250 8.139295 9.752203 9.934011 8.537395 10.139520 11.474641 7.855330 7.045952 5.588954 9.259501 7.894800 3.867928 3.410824 9.893922 9.285888 3.458996 2.172154 2.177718 1.095277 7.439909 7.740267 10.698472 9.030348 9.629120 9.621623 9.219556 9.176824 9.365642 10.983005 10.564116 11.940444 11.891782 11.905282 9.964959 7.571178 10.989384 9.995485 4.368951 2.529553 2.491508 0.000000 C19H22N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:9,10,6,7,19,23,18,22,15,21,14,20,5,8,12,17,11,16,13,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:45OONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1;s11;s2s4s12;s11;s12;s2;s4s16;s14;s15s18;s16;s17;s20;s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3234406 0.1265594 0.0971259 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= 84804 LenC2= 13622 LenP2D= 41687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.34D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.449865367080 -995.581022188488 -0.131156821408 -995.708945889594 -0.127923701106 -994.812116000963 0.896829888631 -995.726354300904 -0.914238299941 -995.821654725052 -0.095300424147 -995.823990783202 -0.002336058150 -995.824153868427 -0.000163085225 -995.824210372169 -0.000056503742 -995.824214692061 -0.000004319892 -995.824016653274 0.000198038787 -995.824022784672 -0.000006131398 -995.824021834639 0.000000950033 -995.824022974766 -0.000001140128 -995.824022988063 -0.000000013296 -995.824022989234 -0.000000001171 -995.824022989311 -0.000000000076 -995.824022989350 -0.000000000040 -995.824022989 18 9.908572051933e+02 -5.888741498518e+03 2.116778032131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 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= 680000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 7.26D+02 1.64D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.74D+02 2.99D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.07D+00 1.02D-01. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.78D-04 1.78D-03. 87 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 7.27D-08 2.53D-05. 10 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 6.62D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.77D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 639 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.646 -44.308 308.656 -2.175 3.034 130.108 530.462 -70.520 611.778 -7.596 10.557 197.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5724.900S Fri May 5 04:26:32 2017 -18.82366 -18.79150 -14.00074 -13.98707 -9.99362 -9.97543 -9.96347 -9.95013 -9.93662 -9.93040 -9.91978 -9.91828 -9.91798 -9.91678 -9.91589 -9.91308 -9.91200 -9.91119 -9.91063 -9.90912 -9.90566 -9.88308 -9.88148 -1.01843 -0.97278 -0.84858 -0.83489 -0.78848 -0.77432 -0.71458 -0.70178 -0.68614 -0.68213 -0.67115 -0.66307 -0.63665 -0.59181 -0.58090 -0.55958 -0.55632 -0.54804 -0.53245 -0.52477 -0.50567 -0.48332 -0.46516 -0.45183 -0.44527 -0.44045 -0.42720 -0.41783 -0.41259 -0.41006 -0.40481 -0.39846 -0.39663 -0.39343 -0.38077 -0.37783 -0.36229 -0.35430 -0.35094 -0.33911 -0.33588 -0.33361 -0.32844 -0.32058 -0.31914 -0.31278 -0.31092 -0.30758 -0.30270 -0.29535 -0.29135 -0.28871 -0.27848 -0.27763 -0.24774 -0.22260 -0.21730 -0.21190 -0.19107 -0.16120 -0.08275 -0.03594 -0.03017 -0.02360 0.01744 0.04821 0.06719 0.08062 0.08501 0.08747 0.09004 0.10038 0.10811 0.10858 0.11527 0.11940 0.12653 0.12919 0.13050 0.13239 0.13684 0.14245 0.14423 0.14785 0.15489 0.15889 0.16124 0.16415 0.17058 0.17241 0.17664 0.17873 0.18740 0.18828 0.19190 0.19816 0.20315 0.21105 0.21539 0.22125 0.22324 0.22918 0.23555 0.24128 0.25333 0.25419 0.26000 0.26549 0.26727 0.27063 0.27439 0.27508 0.27805 0.30080 0.30199 0.30381 0.30782 0.31061 0.31452 0.32152 0.32358 0.33196 0.34069 0.34250 0.34502 0.34943 0.35696 0.36108 0.36842 0.37253 0.37778 0.38231 0.38354 0.38830 0.39471 0.39568 0.40128 0.40719 0.40780 0.40971 0.41696 0.42275 0.42365 0.42985 0.43742 0.44346 0.44827 0.45690 0.46799 0.47239 0.48013 0.48028 0.48313 0.49372 0.49546 0.50271 0.52491 0.55534 0.55724 0.57170 0.59829 0.60985 0.61272 0.61403 0.61805 0.63509 0.64851 0.66108 0.66812 0.69021 0.70316 0.70462 0.71547 0.73124 0.74396 0.77388 0.79784 0.80629 0.85730 0.87168 0.87334 0.88246 0.89975 0.90657 0.91186 0.91894 0.92953 0.93898 0.95227 0.95904 0.96930 0.97628 0.98403 0.99819 1.00340 1.02907 1.03482 1.04314 1.05329 1.06370 1.07494 1.08373 1.09157 1.10894 1.11908 1.12226 1.13381 1.13528 1.14385 1.16627 1.17959 1.19028 1.19655 1.21089 1.22829 1.25965 1.28778 1.29399 1.33871 1.35448 1.36469 1.42292 1.45812 1.48524 1.50148 1.54275 1.78751 1.81757 22.26442 22.38386 22.49639 22.50489 22.52560 22.53325 22.55431 22.56687 22.57585 22.61855 22.62687 22.63054 22.64454 22.65417 22.65827 22.66922 22.70752 22.76482 22.77861 31.53549 31.56826 41.53790 41.57082 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 45 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 H H H H H H -0.232313 -0.289581 -0.111045 -0.004975 -0.402179 -0.324902 -0.329243 -0.303716 -0.671920 -0.669784 0.236652 0.173774 0.049841 -0.362837 -0.322677 0.254321 0.020371 -0.234431 -0.255205 -0.364854 -0.338090 -0.212256 -0.223543 0.228321 0.226090 0.204416 0.191860 0.207382 0.193832 0.225501 0.210420 0.212645 0.225266 0.207885 0.209047 0.223869 0.208289 0.253232 0.270435 0.228503 0.231091 0.250586 0.253292 0.228667 0.227962 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 O O N N C C C C C C C C C C C C C C C C C C C -0.232313 -0.289581 -0.111045 -0.004975 0.052232 0.071375 0.071971 0.132205 -0.026123 -0.028579 0.236652 0.173774 0.049841 -0.109605 -0.052242 0.254321 0.020371 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