Gaussian 09 GINC-KIMIK2028 CBGUSER 000299079 EM64L-G09RevD.01 20-Apr-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 328.19499999999977 0 1 AuxInfo=1/0/N:18,10,17,11,16,13,24,22,19,23,14,25,12,15,20,21,6,7,9,8,1,4,5,2,3/E:(22,23)(24,25)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1N2NNNCCC3CC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;;s10;s11s12;s6s12s13;s12;s16;s14;s1s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s7;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28228.inp" -scrdir="/scratch/" chk=000299079.chk nprocshared=4 mem=7GB #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 000299079 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 19 42 8 8 9 9 7 15 20 41 21 25 11 13 26 27 14 28 29 14 15 16 15 30 31 18 17 32 33 19 34 35 36 37 38 39 40 21 22 23 24 43 25 44 25 45 1.4301 0.991 1.2161 1.24 1.2208 1.2205 1.386 1.3054 1.3736 1.0575 1.445 1.4666 1.5348 1.5328 1.1072 1.1097 1.5054 1.1133 1.1113 1.3549 1.4765 1.5043 1.5179 1.11 1.109 1.4941 1.5319 1.1093 1.1122 1.5329 1.1147 1.111 1.0972 1.106 1.101 1.1056 1.1045 1.4397 1.4419 1.4161 1.3651 1.0965 1.3837 1.106 1.43 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 6 6 20 2 2 3 4 4 5 11 11 11 13 13 26 10 10 10 14 14 28 14 14 15 10 10 10 15 15 30 11 11 12 6 6 12 12 12 12 17 17 32 16 16 16 19 19 34 14 14 14 36 36 37 1 1 1 17 17 39 7 7 21 8 8 20 20 20 24 21 21 25 22 22 25 9 9 23 1 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 42 15 20 41 41 3 21 21 5 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 16 16 15 30 31 30 31 31 12 18 18 12 13 13 17 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 21 22 22 20 23 23 24 43 43 25 44 44 25 45 45 23 24 24 109.9874 123.1597 117.4039 121.3671 120.8905 122.6775 119.4256 117.8966 124.858 117.5362 117.6058 111.9166 109.9197 109.8272 109.8558 109.3752 105.7595 115.1113 109.4376 109.1496 107.8179 109.5904 105.2729 119.2407 122.3131 118.3543 107.4337 110.6015 111.3155 112.1021 109.4233 106.0106 123.3087 114.4535 122.2114 132.2512 113.6932 113.9724 111.8398 110.8288 109.4255 110.6319 109.6815 104.1496 112.0434 110.4891 110.4868 109.4447 109.6253 104.4788 113.4932 111.4264 111.1769 106.756 107.0483 106.5563 109.9095 103.071 109.2385 112.4019 112.146 109.6662 120.937 121.3661 117.6861 123.6364 116.591 119.7717 121.5727 118.013 120.4136 120.5444 119.1071 120.3485 119.9833 121.6616 118.3551 120.4412 119.1226 120.4359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 15 15 7 7 6 6 41 41 2 2 3 3 4 4 5 5 13 13 13 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 28 28 29 29 15 15 16 16 14 14 16 16 14 14 14 15 15 15 10 10 30 30 31 31 11 11 11 12 12 12 12 12 12 32 32 32 33 33 33 16 16 16 34 34 34 35 35 35 7 7 22 22 7 7 21 21 8 8 20 20 20 20 43 43 21 21 44 44 22 22 45 45 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 7 7 15 15 20 20 20 20 21 21 21 21 25 25 25 25 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 17 39 40 20 41 12 13 21 22 21 22 20 23 20 23 23 24 23 24 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 12 18 12 18 12 18 11 18 11 18 6 13 6 13 17 32 33 17 32 33 6 12 6 12 6 12 36 37 38 36 37 38 19 34 35 19 34 35 19 34 35 1 39 40 1 39 40 1 39 40 8 23 8 23 24 43 24 43 25 44 25 44 25 45 25 45 9 24 9 24 9 23 9 23 65.7023 -174.2846 -57.7362 -171.1355 15.4887 1.4181 -174.9966 -175.4426 5.7831 -2.0335 179.1922 179.9295 0.2701 -0.2775 -179.937 179.866 0.048 -0.1693 -179.9873 -31.4288 90.1554 -155.1209 -153.787 -32.2028 82.5209 90.2526 -148.1632 -33.4395 56.9567 179.5969 -62.824 179.3514 -58.0084 59.5707 -64.9842 57.656 175.235 3.4574 -178.3747 -118.9998 59.1681 126.916 -54.9161 -3.0271 178.9441 173.4283 -4.6005 -145.035 31.372 38.3689 -145.2241 77.0992 -158.9401 -44.6411 -106.4154 17.5453 131.8444 119.4781 -57.6182 -2.2297 -179.326 -119.5426 63.3611 14.8593 135.408 -105.8861 -166.9503 -46.4017 72.3042 177.2309 54.9068 -60.2146 53.1598 -69.1643 175.7143 -61.1762 176.4998 61.3783 -171.5791 74.2497 -49.8593 -48.6622 -162.8334 73.0576 65.3783 -48.7929 -172.9019 2.3524 -177.9984 -178.8295 0.8197 178.1142 -2.1852 -0.6985 179.0021 179.3574 -0.5915 -0.316 179.7352 0.0601 -179.9331 -179.6334 0.3734 179.8404 -0.344 -0.2114 179.6041 -179.7041 0.4779 0.2893 -179.5287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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= 18145 NPrTT= 93250 LenC2= 15017 LenP2D= 46647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.03D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00418 0.00560 0.00730 0.00811 0.00832 0.00924 0.01118 0.01195 0.01266 0.01371 0.01501 0.01527 0.01610 0.01669 0.01761 0.01801 0.01826 0.01916 0.02027 0.02078 0.02101 0.02131 0.02248 0.02883 0.03293 0.03461 0.03702 0.04454 0.04627 0.04765 0.05050 0.05314 0.05518 0.05601 0.05783 0.06153 0.07042 0.07296 0.07368 0.07794 0.08225 0.08495 0.08860 0.09689 0.09737 0.10011 0.10284 0.10723 0.11682 0.12126 0.12378 0.13835 0.14689 0.15489 0.15901 0.15976 0.15999 0.16008 0.16034 0.16079 0.17178 0.18456 0.19998 0.21481 0.21664 0.22399 0.22683 0.22761 0.23830 0.24253 0.24545 0.24697 0.24964 0.24972 0.24997 0.25003 0.25026 0.25802 0.26566 0.27150 0.28021 0.28502 0.29275 0.29731 0.30149 0.31423 0.31937 0.32242 0.32333 0.32397 0.32440 0.32581 0.32613 0.32681 0.32697 0.32831 0.32889 0.33041 0.33068 0.33078 0.33178 0.33517 0.33643 0.33746 0.33909 0.34034 0.34108 0.35391 0.36713 0.37875 0.38293 0.39123 0.40111 0.41419 0.42328 0.47090 0.48353 0.49069 0.50140 0.50723 0.54412 0.63828 0.68660 0.73172 0.88396 0.95031 0.96526 2.51210 RFO step: Lambda=-1.97758332D-07. 1 2 3 0.00147248 0.00000129 0.00000000 0.00000047 0.00000011 0.00000011 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 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 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 2.76272 1.87952 2.43137 2.49766 2.44694 2.44269 2.63822 2.51809 2.60939 1.95607 2.74197 2.78361 2.91052 2.91518 2.08853 2.09126 2.87354 2.10288 2.09530 2.62221 2.80506 2.89062 2.88334 2.08198 2.09605 2.87143 2.93864 2.09165 2.09152 2.92316 2.09114 2.08961 2.08503 2.08459 2.09575 2.08699 2.10223 2.73864 2.71743 2.67437 2.62574 2.06102 2.63836 2.06554 2.69354 2.06554 1.86884 2.14636 2.05159 2.18839 2.03464 2.12641 2.10343 2.05334 2.16687 2.05119 2.06513 1.91114 1.92631 1.92130 1.92727 1.90615 1.87130 1.99539 1.92071 1.93027 1.87875 1.89750 1.83353 2.07262 2.09061 2.11531 1.90644 1.95100 1.90891 1.90029 1.91186 1.88499 2.15694 1.99619 2.12944 2.30294 1.95348 2.02597 1.99609 1.92745 1.89809 1.91016 1.89071 1.83387 1.95442 1.93110 1.92498 1.89738 1.91637 1.83574 1.93741 1.97009 1.93367 1.88291 1.87131 1.86404 1.95826 1.83648 1.93346 1.93279 1.91457 1.88587 2.15491 2.08762 2.04063 2.14232 2.02564 2.11520 2.12559 2.03860 2.11900 2.08279 2.09001 2.11037 2.08646 2.12000 2.07672 2.08154 2.08603 2.11561 1.24197 -2.93819 -0.90427 -3.03470 0.25254 0.14864 -3.03854 -3.03467 0.11510 -0.02577 3.12400 3.13967 0.00457 -0.00055 -3.13565 3.14018 0.00086 -0.00116 -3.14049 -0.69208 1.42450 -2.84063 -2.81722 -0.70064 1.31742 1.40370 -2.76290 -0.74485 1.05871 -3.12028 -1.03358 -3.09991 -0.99572 1.09098 -1.04630 1.05789 -3.13860 0.10641 -3.07235 -2.03316 1.07127 2.27257 -0.90619 0.11763 -2.98404 -3.12616 0.05536 -2.90663 0.28205 0.33866 -2.75585 1.44758 -2.67194 -0.66817 -1.79877 0.36490 2.36867 2.30608 -0.87325 0.17115 -3.00818 -1.88662 1.21723 0.26930 2.38582 -1.80781 -2.90881 -0.79229 1.29727 3.11874 0.99905 -1.02474 0.94585 -1.17384 3.08556 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0.00003 -0.00003 0.00021 0.00018 -0.00023 0.00004 -0.00013 -0.00011 -0.00011 0.00001 -0.00002 0.00032 -0.00023 0.00004 0.00014 -0.00011 -0.00009 -0.00001 0.00003 0.00004 0.00005 -0.00008 0.00004 -0.00006 0.00004 0.00000 -0.00002 0.00008 -0.00006 -0.00008 -0.00001 0.00009 -0.00001 0.00001 0.00001 -0.00005 0.00010 -0.00004 0.00007 -0.00005 -0.00002 0.00000 0.00003 -0.00004 -0.00037 -0.00047 -0.00050 -0.00047 -0.00032 0.00035 0.00106 -0.00037 -0.00077 -0.00049 -0.00089 -0.00079 -0.00103 -0.00068 -0.00091 -0.00004 -0.00011 -0.00009 -0.00015 0.00020 0.00022 0.00025 0.00011 0.00013 0.00015 0.00015 0.00017 0.00019 -0.00008 -0.00010 -0.00020 0.00005 0.00003 -0.00007 0.00006 0.00004 -0.00005 -0.00006 0.00041 -0.00011 0.00036 -0.00008 0.00039 -0.00024 -0.00075 -0.00011 -0.00062 0.00111 0.00037 0.00098 0.00024 -0.00045 -0.00010 -0.00026 -0.00032 0.00003 -0.00013 -0.00078 -0.00019 -0.00070 -0.00011 -0.00070 -0.00011 -0.00061 -0.00061 -0.00069 -0.00015 -0.00014 -0.00022 -0.00027 -0.00061 -0.00064 -0.00069 -0.00103 -0.00107 -0.00051 -0.00085 -0.00089 -0.00066 -0.00055 -0.00054 -0.00050 -0.00039 -0.00038 -0.00040 -0.00029 -0.00029 -0.00086 -0.00061 -0.00046 -0.00022 0.00052 0.00037 0.00014 -0.00001 0.00040 0.00025 0.00016 0.00002 -0.00001 -0.00010 0.00014 0.00006 -0.00009 -0.00003 0.00006 0.00012 0.00002 -0.00005 0.00010 0.00003 2.76278 1.87958 2.43136 2.49744 2.44689 2.44268 2.63822 2.51806 2.60946 1.95600 2.74211 2.78368 2.91058 2.91524 2.08852 2.09121 2.87358 2.10294 2.09524 2.62221 2.80525 2.89063 2.88337 2.08198 2.09604 2.87156 2.93874 2.09165 2.09156 2.92314 2.09114 2.08958 2.08501 2.08457 2.09577 2.08703 2.10229 2.73863 2.71747 2.67445 2.62581 2.06099 2.63844 2.06547 2.69350 2.06551 1.86891 2.14659 2.05168 2.18845 2.03447 2.12652 2.10331 2.05336 2.16692 2.05120 2.06507 1.91121 1.92637 1.92115 1.92728 1.90615 1.87130 1.99539 1.92076 1.93027 1.87874 1.89746 1.83352 2.07256 2.09058 2.11541 1.90644 1.95092 1.90895 1.90032 1.91194 1.88494 2.15702 1.99618 2.12939 2.30297 1.95351 2.02594 1.99630 1.92763 1.89786 1.91020 1.89059 1.83377 1.95431 1.93110 1.92496 1.89769 1.91615 1.83578 1.93755 1.96998 1.93358 1.88290 1.87134 1.86408 1.95831 1.83640 1.93350 1.93273 1.91462 1.88587 2.15489 2.08770 2.04057 2.14225 2.02563 2.11530 2.12557 2.03860 2.11901 2.08274 2.09011 2.11033 2.08654 2.11995 2.07670 2.08154 2.08607 2.11558 1.24160 -2.93867 -0.90476 -3.03518 0.25222 0.14899 -3.03748 -3.03504 0.11433 -0.02626 3.12311 3.13888 0.00354 -0.00123 -3.13656 3.14014 0.00075 -0.00125 -3.14063 -0.69188 1.42472 -2.84038 -2.81711 -0.70051 1.31757 1.40385 -2.76273 -0.74465 1.05863 -3.12038 -1.03378 -3.09986 -0.99569 1.09091 -1.04624 1.05793 -3.13866 0.10635 -3.07194 -2.03327 1.07162 2.27249 -0.90580 0.11738 -2.98479 -3.12627 0.05474 -2.90552 0.28241 0.33964 -2.75561 1.44713 -2.67204 -0.66843 -1.79909 0.36493 2.36854 2.30530 -0.87345 0.17046 -3.00829 -1.88732 1.21712 0.26868 2.38521 -1.80850 -2.90896 -0.79243 1.29705 3.11847 0.99844 -1.02538 0.94516 -1.17487 3.08449 -1.04515 3.11800 1.09418 -2.83089 1.40611 -0.67393 -0.69174 -2.73792 1.46523 1.30796 -0.73823 -2.81826 0.02675 -3.12141 -3.12243 0.01259 3.12616 -0.01769 -0.00815 3.13119 3.12847 -0.00949 -0.00697 3.13826 -0.00181 -3.14144 -3.14104 0.00251 3.14029 -0.00355 -0.00498 3.13436 -3.13587 0.00798 0.00381 -3.13553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000024 0.006585 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.763101e-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 1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 19 42 8 8 9 9 7 15 20 41 21 25 11 13 26 27 14 28 29 14 15 16 15 30 31 18 17 32 33 19 34 35 36 37 38 39 40 21 22 23 24 43 25 44 25 45 1.462 0.9946 1.2866 1.3217 1.2949 1.2926 1.3961 1.3325 1.3808 1.0351 1.451 1.473 1.5402 1.5426 1.1052 1.1066 1.5206 1.1128 1.1088 1.3876 1.4844 1.5296 1.5258 1.1017 1.1092 1.5195 1.5551 1.1069 1.1068 1.5469 1.1066 1.1058 1.1033 1.1031 1.109 1.1044 1.1125 1.4492 1.438 1.4152 1.3895 1.0906 1.3962 1.093 1.4254 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 7 6 6 20 2 2 3 4 4 5 11 11 11 13 13 26 10 10 10 14 14 28 14 14 15 10 10 10 15 15 30 11 11 12 6 6 12 12 12 12 17 17 32 16 16 16 19 19 34 14 14 14 36 36 37 1 1 1 17 17 39 7 7 21 8 8 20 20 20 24 21 21 25 22 22 25 9 9 23 1 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 42 15 20 41 41 3 21 21 5 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 16 16 15 30 31 30 31 31 12 18 18 12 13 13 17 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 21 22 22 20 23 23 24 43 43 25 44 44 25 45 45 23 24 24 107.0769 122.9776 117.5472 125.3852 116.5761 121.8344 120.5179 117.6476 124.1524 117.5244 118.3232 109.5005 110.3694 110.0822 110.4244 109.2143 107.2174 114.3276 110.0485 110.5963 107.6446 108.7185 105.0538 118.7525 119.7829 121.1983 109.2311 111.784 109.3727 108.8789 109.5416 108.002 123.5833 114.3731 122.0082 131.9487 111.9262 116.0794 114.3676 110.4349 108.7527 109.4443 108.3299 105.0732 111.9799 110.6437 110.2932 108.7116 109.8002 105.1802 111.0057 112.878 110.791 107.8828 107.218 106.8015 112.2001 105.2226 110.7791 110.7407 109.6968 108.0524 123.4674 119.6118 116.9193 122.7461 116.0606 121.1923 121.7873 116.803 121.4096 119.3353 119.7489 120.9154 119.5456 121.4669 118.9874 119.2633 119.5209 121.2157 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 15 15 7 7 6 6 41 41 2 2 3 3 4 4 5 5 13 13 13 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 28 28 29 29 15 15 16 16 14 14 16 16 14 14 14 15 15 15 10 10 30 30 31 31 11 11 11 12 12 12 12 12 12 32 32 32 33 33 33 16 16 16 34 34 34 35 35 35 7 7 22 22 7 7 21 21 8 8 20 20 20 20 43 43 21 21 44 44 22 22 45 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 19 7 7 15 15 20 20 20 20 21 21 21 21 25 25 25 25 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 17 39 40 20 41 12 13 21 22 21 22 20 23 20 23 23 24 23 24 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 12 18 12 18 12 18 11 18 11 18 6 13 6 13 17 32 33 17 32 33 6 12 6 12 6 12 36 37 38 36 37 38 19 34 35 19 34 35 19 34 35 1 39 40 1 39 40 1 39 40 8 23 8 23 24 43 24 43 25 44 25 44 25 45 25 45 9 24 9 24 9 23 9 71.1596 -168.3461 -51.8107 -173.8757 14.4694 8.5166 -174.0953 -173.874 6.595 -1.4768 178.9922 179.8898 0.2618 -0.0316 -179.6596 179.9191 0.0492 -0.0667 -179.9366 -39.6534 81.6179 -162.7559 -161.4149 -40.1436 75.4826 80.4259 -158.3028 -42.6766 60.6599 -178.7788 -59.2199 -177.6117 -57.0503 62.5085 -59.9488 60.6126 -179.8286 6.0968 -176.0329 -116.4914 61.379 130.2086 -51.921 6.7396 -170.9727 -179.1159 3.1718 -166.5376 16.16 19.4041 -157.8983 82.9401 -153.0907 -38.2832 -103.062 20.9073 135.7148 132.1287 -50.0338 9.8064 -172.3561 -108.0955 69.742 15.4297 136.6974 -103.5799 -166.6625 -45.3948 74.3279 178.6907 57.2411 -58.7131 54.1933 -67.2563 176.7895 -59.8532 178.6971 62.743 -162.1605 80.5955 -38.5821 -39.6051 -156.8492 83.9733 74.9635 -42.2806 -161.4581 1.5818 -178.8089 -178.8754 0.7339 179.0861 -1.0343 -0.4752 179.4044 179.2253 -0.5578 -0.4089 179.808 -0.1027 -179.9855 -179.9768 0.1405 179.9306 -0.2018 -0.2889 179.5787 -179.6729 0.4598 0.2127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.19499999999977 AuxInfo=1/0/N:18,10,17,11,16,13,24,22,19,23,14,25,12,15,20,21,6,7,9,8,1,4,5,2,3/E:(22,23)(24,25)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1N2NNNCCC3CC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;;s10;s11s12;s6s12s13;s12;s16;s14;s1s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s7;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.291042 0.000000 2.975398 2.155178 0.000000 9.809094 6.153385 7.025768 0.000000 8.829590 4.768731 6.202393 2.164115 0.000000 5.814129 5.539377 3.922274 6.860202 7.264312 0.000000 4.841148 4.159842 2.606570 6.318479 6.346172 1.386023 0.000000 3.974261 1.216108 1.239983 5.976968 4.996140 4.327891 2.946748 0.000000 8.775169 4.980083 6.020334 1.220845 1.220515 6.427904 5.674303 4.906365 0.000000 7.601315 8.500749 6.578877 9.883026 10.488250 3.398086 4.572809 7.311186 9.596164 0.000000 6.982992 8.656099 6.577441 10.882474 11.257894 4.090836 5.018191 7.509227 10.464750 1.534802 0.000000 4.933962 6.545756 4.464458 9.249626 9.380331 2.544813 3.057181 5.402216 8.689316 2.913194 2.518408 0.000000 7.254342 7.824159 6.007353 8.796925 9.486532 2.366619 3.693171 6.608503 8.550876 1.532828 2.541931 2.511020 0.000000 5.591307 7.637096 5.503202 10.464062 10.619160 3.647016 4.274230 6.526699 9.922795 2.565724 1.505413 1.354940 2.848102 0.000000 5.798113 6.410260 4.531190 8.146655 8.534388 1.305447 2.367408 5.199775 7.717457 2.459245 2.903793 1.476458 1.517937 2.443401 0.000000 3.786117 5.861978 3.833258 9.193062 9.068576 3.177575 3.119628 4.824330 8.511419 4.412556 3.910488 1.504310 3.817782 2.505571 2.559792 0.000000 2.426515 5.046661 2.983220 9.347738 8.897329 3.871783 3.348979 4.159833 8.512079 5.248412 4.641011 2.514807 4.910830 3.230730 3.529490 1.531904 0.000000 5.376732 8.202796 6.053621 11.670214 11.640615 4.981230 5.373178 7.200099 11.040404 3.906634 2.522041 2.495261 4.312512 1.494083 3.842668 2.957236 3.322698 0.000000 1.430098 4.753033 3.094309 9.564187 8.859304 4.974995 4.197082 4.138593 8.636207 6.717576 6.101281 3.878644 6.230903 4.639571 4.812259 2.541481 1.532894 4.510311 0.000000 5.523112 3.628103 2.824504 4.973072 4.996897 2.358015 1.373568 2.542712 4.301202 5.673216 6.296742 4.414128 4.706749 5.636842 3.574930 4.368437 4.489077 6.744338 5.056180 0.000000 5.164759 2.300789 2.302663 4.732550 4.150898 3.693210 2.447978 1.445002 3.777922 6.931959 7.408249 5.392363 6.059444 6.603839 4.809922 5.055619 4.799142 7.528630 5.018884 1.439677 0.000000 6.936690 4.765767 4.256946 4.096231 4.720414 2.764825 2.455136 3.823315 3.749114 5.903165 6.810620 5.203504 4.802327 6.387990 4.052060 5.373736 5.754674 7.649513 6.375961 1.441937 2.465951 0.000000 6.331748 2.684342 3.556741 3.555608 2.735520 4.827175 3.729634 2.434180 2.474278 8.099698 8.703512 6.740892 7.163944 7.967363 6.034779 6.409909 6.186083 8.932158 6.275757 2.470347 1.416092 2.813255 0.000000 7.803852 4.942936 5.012635 2.732066 3.588232 4.129835 3.701527 4.270812 2.497460 7.206148 8.162188 6.550916 6.108311 7.747902 5.415746 6.623174 6.910679 8.989800 7.365236 2.450320 2.827860 1.365140 2.442235 0.000000 7.539812 4.068023 4.728310 2.301500 2.302065 5.001382 4.207995 3.717651 1.466601 8.221497 9.032768 7.229717 7.189204 8.461125 6.285292 7.077130 7.099421 9.574754 7.322585 2.834780 2.431400 2.420699 1.383739 1.430027 0.000000 8.691376 9.544944 7.660656 10.504581 11.272796 4.303923 5.559771 8.350850 10.321350 1.107164 2.177000 3.931404 2.174447 3.463323 3.432865 5.414375 6.321944 4.669481 7.778665 6.577285 7.886947 6.635682 8.990335 7.886033 8.995705 0.000000 7.556193 8.119006 6.285587 9.517894 10.070167 3.350686 4.392066 6.963896 9.208385 1.109666 2.177686 3.314712 2.170137 3.076216 2.731393 4.773158 5.342749 4.380126 6.845713 5.397338 6.588260 5.645875 7.718744 6.899736 7.856508 1.767636 0.000000 7.702407 9.608294 7.512677 11.703049 12.157767 4.911270 5.908614 8.455958 11.332054 2.175351 1.113256 3.205924 3.044661 2.128671 3.657386 4.467164 5.354071 2.751267 6.723732 7.185900 8.335932 7.627917 9.623377 8.979035 9.907717 2.355001 3.042982 0.000000 7.189566 8.942869 6.874604 11.436975 11.726185 4.774584 5.573573 7.846620 10.979504 2.170155 1.111287 3.267697 3.455595 2.150135 3.714042 4.578157 5.002455 2.746185 6.489095 6.834975 7.852797 7.420911 9.157501 8.749908 9.552651 2.661546 2.354094 1.768070 0.000000 7.963221 7.972270 6.351571 8.167855 9.067762 2.466214 3.846476 6.768217 8.052525 2.186131 3.506771 3.475820 1.110044 3.926129 2.191872 4.677207 5.718792 5.404923 6.988307 4.584673 6.004077 4.358332 6.948179 5.566168 6.772485 2.510995 2.502564 3.992923 4.304798 0.000000 7.613861 8.465249 6.634388 9.349885 10.093279 3.093572 4.362948 7.255760 9.142640 2.194370 2.836417 2.798546 1.108992 3.058641 2.157219 3.929297 5.242682 4.366411 6.449670 5.370216 6.716485 5.421652 7.806620 6.697082 7.803115 2.531272 3.102826 2.952012 3.895533 1.772324 0.000000 4.035173 5.461337 3.639997 8.381140 8.304047 2.904773 2.719447 4.418634 7.727525 4.861046 4.650806 2.163353 3.937135 3.388542 2.637039 1.109262 2.185114 4.015803 2.751013 3.777539 4.472742 4.699620 5.737260 5.879378 6.330024 5.827710 5.221680 5.187821 5.422108 4.611843 3.989249 0.000000 4.145547 6.749861 4.780156 10.119799 10.002364 4.137707 4.189704 5.780099 9.455009 4.894298 4.161577 2.147711 4.357362 2.730248 3.352496 1.112152 2.175132 2.754684 2.799984 5.400097 6.062060 6.344461 7.385046 7.577995 8.043686 5.794571 5.429113 4.465795 4.865573 5.300140 4.211971 1.752282 0.000000 2.600492 4.271855 2.131508 8.591581 8.105401 3.416529 2.677701 3.328819 7.732351 5.137478 4.772389 2.742709 4.820540 3.556238 3.373113 2.187393 1.114691 3.938629 2.174843 3.737736 3.976046 5.069671 5.376854 6.187245 6.319811 6.243117 5.014081 5.649386 5.044197 5.483414 5.363196 2.597416 3.105518 0.000000 2.730801 5.828311 3.774936 10.302813 9.839063 4.555070 4.195203 5.003805 9.464748 5.250150 4.382067 2.782324 5.224147 3.011608 4.007753 2.184578 1.111000 2.707144 2.174414 5.394495 5.717341 6.645830 7.115322 7.835804 8.045196 6.290195 5.326097 5.062810 4.544738 6.127206 5.567145 3.107910 2.530618 1.759580 0.000000 6.192306 9.054974 6.910044 12.519366 12.517246 5.774417 6.241240 8.067540 11.906655 4.115703 2.598260 3.408266 4.851326 2.177841 4.613578 4.034436 4.275130 1.097162 5.464064 7.609206 8.407582 8.479587 9.810398 9.827136 10.440673 4.715501 4.536898 2.660764 2.449715 5.919075 4.933992 5.093210 3.841560 4.792648 3.510381 0.000000 4.432756 7.545176 5.431841 11.537816 11.306541 5.127927 5.232415 6.635444 10.809957 4.627544 3.362168 2.759096 4.948327 2.159348 4.173339 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0.81398 0.75289 0.35979 0.92901 0.78881 0.90416 -0.11914 -0.05193 0.23041 1.17430 0.81407 0.75118 0.54423 0.94501 0.90871 0.78972 0.02662 0.09063 0.23043 1.17435 0.81397 0.75278 0.61836 0.92943 0.95868 0.73683 0.17892 0.16966 0.18824 1.17439 0.81398 0.75691 0.57153 0.93248 0.95064 0.73252 0.09547 0.13692 0.20475 1.17430 0.81398 0.76273 0.35610 0.79346 0.94431 0.87040 -0.04542 -0.30149 0.21350 0.51390 0.25802 0.51279 0.25763 0.50846 0.26356 0.51005 0.25595 0.50897 0.25227 0.51036 0.27136 0.51306 0.24904 0.51006 0.26509 0.51882 0.24344 0.51427 0.26866 0.51293 0.24440 0.50945 0.25296 0.50758 0.25338 0.51641 0.26671 0.51865 0.30059 0.45962 0.19809 0.47831 0.16555 0.50426 0.19912 0.49271 0.18211 0.50394 0.20708 8.9508 -4.1387 1.6404 9.9969 -163.8264 -169.9328 -143.7092 -10.5450 -2.0478 1.2619 -4.6703 -10.7767 15.4469 -10.5450 -2.0478 1.2619 375.8301 -160.2720 -28.4393 7.9109 29.0012 33.2020 -5.1107 1.8657 -7.3314 5.0871 -11731.5921 -4142.2614 -583.0851 -742.0637 -808.0169 -511.1646 -209.9403 -598.0040 -141.3605 -2471.3051 -1783.2042 -674.1550 -40.6151 -222.2966 -80.2254 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 0 328.19499999999977 AuxInfo=1/0/N:18,10,17,11,16,13,24,22,19,23,14,25,12,15,20,21,6,7,9,8,1,4,5,2,3/E:(22,23)(24,25)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1N2NNNCCC3CC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;;s10;s11s12;s6s12s13;s12;s16;s14;s1s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s7;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.413151 0.000000 2.959120 2.279535 0.000000 10.065473 6.267821 7.162134 0.000000 9.031920 4.789362 6.303991 2.286224 0.000000 5.920212 5.667009 3.965316 6.903997 7.342437 0.000000 4.936309 4.281394 2.640538 6.392185 6.430622 1.396087 0.000000 4.080575 1.286628 1.321706 6.047538 5.015182 4.384358 2.996526 0.000000 8.959258 5.016359 6.092622 1.294864 1.292617 6.441390 5.702984 4.905646 0.000000 7.652261 8.775451 6.739425 10.061883 10.721779 3.531796 4.718609 7.518682 9.761086 0.000000 7.176034 9.056910 6.861940 11.075921 11.540143 4.232407 5.213201 7.834253 10.661197 1.540179 0.000000 5.066882 6.724851 4.528592 9.336795 9.500399 2.573587 3.090021 5.515132 8.746122 2.936234 2.563601 0.000000 7.369051 7.962453 6.056791 8.805727 9.554150 2.371088 3.709446 6.677381 8.547292 1.542647 2.517571 2.553972 0.000000 5.817210 7.990578 5.745100 10.626183 10.853431 3.750269 4.425904 6.808631 10.077079 2.571774 1.520614 1.387612 2.850023 0.000000 5.908093 6.567388 4.583656 8.221908 8.646507 1.332514 2.397878 5.287720 7.765053 2.501678 2.946836 1.484376 1.525800 2.471926 0.000000 3.849306 5.893846 3.715075 9.286870 9.140394 3.206391 3.080664 4.799069 8.544709 4.463692 3.957509 1.529649 3.949766 2.524660 2.625932 0.000000 2.497824 5.275549 3.061024 9.615773 9.150345 3.989603 3.477768 4.345634 8.724565 5.248819 4.729140 2.592469 4.999019 3.349637 3.616107 1.555061 0.000000 5.736651 8.654385 6.390034 11.863862 11.925044 5.101257 5.560206 7.572628 11.235467 3.937159 2.555030 2.543519 4.329391 1.519498 3.888012 2.953953 3.519526 0.000000 1.461968 4.873135 3.031117 9.865691 9.106782 5.096208 4.293423 4.231541 8.862575 6.748632 6.181573 3.954939 6.367905 4.729496 4.924949 2.571318 1.546871 4.628221 0.000000 5.624077 3.709225 2.848619 5.049162 5.069867 2.374628 1.380832 2.545684 4.322891 5.841999 6.501698 4.453820 4.726321 5.790381 3.617656 4.345990 4.635942 6.932109 5.179319 0.000000 5.302491 2.378405 2.373204 4.794706 4.184791 3.735508 2.492799 1.450988 3.773306 7.128237 7.680674 5.480340 6.103961 6.830039 4.884147 5.053831 4.995421 7.815674 5.171431 1.449224 0.000000 7.049898 4.838362 4.279774 4.164244 4.807827 2.740807 2.436564 3.819194 3.774635 6.039214 6.939667 5.205483 4.777738 6.468064 4.059914 5.366968 5.892837 7.746175 6.525864 1.438004 2.460711 0.000000 6.489723 2.730952 3.630248 3.630874 2.769935 4.866257 3.774386 2.431555 2.475818 8.294563 8.963313 6.824987 7.199053 8.179857 6.106994 6.424508 6.393480 9.202264 6.459892 2.495501 1.415216 2.834165 0.000000 7.963345 5.014398 5.069186 2.775273 3.665000 4.129181 3.715736 4.277290 2.504107 7.356397 8.313034 6.582841 6.092945 7.856120 5.446998 6.651732 7.094884 9.119453 7.568586 2.470537 2.828254 1.389480 2.458378 0.000000 7.710033 4.127065 4.796354 2.368410 2.376426 5.009289 4.230161 3.720548 1.473025 8.382819 9.228285 7.280250 7.184126 8.613172 6.327042 7.097402 7.299620 9.767652 7.529476 2.849896 2.426548 2.432188 1.396161 1.425358 0.000000 8.754734 9.777748 7.794004 10.600176 11.436883 4.394609 5.665445 8.516013 10.413168 1.105200 2.186000 3.986408 2.188875 3.496268 3.469742 5.515390 6.345821 4.727168 7.841540 6.695437 8.030025 6.713652 9.124584 7.968298 9.088525 0.000000 7.385727 8.388084 6.403938 9.869120 10.425141 3.536311 4.567551 7.171973 9.515960 1.106645 2.183417 3.209998 2.174416 3.001032 2.732211 4.650016 5.134336 4.341509 6.668910 5.643889 6.839765 5.920969 7.998832 7.205205 8.146579 1.780500 0.000000 7.954365 9.901393 7.712965 11.673976 12.248026 4.909989 5.966822 8.666605 11.324838 2.187597 1.112798 3.232277 2.949797 2.139253 3.612297 4.528801 5.488041 2.794494 6.846468 7.229252 8.457875 7.565496 9.714709 8.925222 9.909538 2.414462 3.080540 0.000000 7.377238 9.544789 7.327884 11.867123 12.247311 5.055672 5.931136 8.368149 11.411621 2.191584 1.108783 3.316208 3.471840 2.150308 3.826836 4.582898 5.058946 2.737360 6.520585 7.231762 8.331282 7.749249 9.638835 9.115832 9.974345 2.640160 2.430726 1.763135 0.000000 7.968191 7.989612 6.289713 8.122667 9.059393 2.395603 3.775220 6.718858 7.982720 2.203419 3.493400 3.470555 1.101739 3.913052 2.151686 4.759539 5.727913 5.411068 7.060115 4.525020 5.947566 4.286669 6.891286 5.501205 6.695363 2.535589 2.540071 3.917682 4.344946 0.000000 7.864659 8.578387 6.681511 9.215787 10.054534 3.025954 4.326831 7.295624 9.018115 2.178350 2.743555 2.899027 1.109181 3.049829 2.165762 4.177768 5.452740 4.354503 6.720111 5.307444 6.696004 5.272517 7.758232 6.548334 7.685378 2.537690 3.090058 2.753031 3.813110 1.788700 0.000000 4.019617 5.293121 3.305153 8.406969 8.264548 2.896509 2.546917 4.187337 7.668248 4.969128 4.712459 2.178812 4.126851 3.397320 2.727039 1.106855 2.188448 3.968385 2.767235 3.632479 4.309032 4.629513 5.613273 5.842782 6.250632 5.988310 5.181184 5.226038 5.462392 4.767839 4.292215 0.000000 4.208508 6.707090 4.604393 10.152352 10.004495 4.142209 4.108210 5.688620 9.423756 4.963899 4.174139 2.157160 4.528363 2.682611 3.414882 1.106785 2.173875 2.596984 2.794369 5.322753 5.995241 6.287393 7.331597 7.551138 8.000620 5.943707 5.311840 4.523767 4.780737 5.442859 4.525042 1.757059 0.000000 2.601544 4.612740 2.368904 8.937175 8.442543 3.588522 2.916836 3.643580 8.028061 5.151854 4.922638 2.844240 4.890251 3.743681 3.477082 2.203655 1.106582 4.230960 2.171543 3.990462 4.288770 5.291089 5.685278 6.452992 6.609716 6.253182 4.838280 5.817494 5.221733 5.452269 5.532341 2.584372 3.100089 0.000000 2.881630 6.179798 3.989439 10.591759 10.145589 4.667832 4.356571 5.299988 9.714282 5.187631 4.449627 2.849472 5.257949 3.142070 4.060071 2.198571 1.105774 3.006563 2.185033 5.576954 5.980188 6.792696 7.383581 8.032919 8.281592 6.249861 5.030664 5.223597 4.555535 6.076234 5.727959 3.106284 2.531823 1.757296 0.000000 6.562021 9.601785 7.325367 12.765116 12.877106 5.913212 6.471098 8.523897 12.165412 4.102283 2.587151 3.439358 4.823835 2.174441 4.645747 4.022422 4.442231 1.103348 5.565886 7.850624 8.765120 8.617915 10.153855 10.002685 10.694862 4.716667 4.487050 2.683706 2.383350 5.891061 4.851584 5.049510 3.693751 5.073488 3.758789 0.000000 4.828067 8.125751 5.883979 11.894247 11.744117 5.334407 5.523953 7.138747 11.160721 4.668172 3.411085 2.817970 5.002981 2.197507 4.272134 2.747685 2.857226 1.103117 3.822171 6.874821 7.578614 7.857296 8.986723 9.199228 9.696336 5.557699 4.871450 3.834237 3.455839 6.036891 5.162613 3.828012 2.395579 3.665814 2.157089 1.783740 0.000000 6.117323 9.009172 6.800766 12.072941 12.172822 5.457023 5.920476 7.936824 11.471975 4.527904 3.181648 2.969128 4.679694 2.176038 4.272430 3.145846 3.984575 1.109026 4.859558 7.248464 8.140441 8.008561 9.494453 9.358786 10.024353 5.241052 5.113326 3.086189 3.562739 5.774352 4.451093 4.000765 2.450536 4.833816 3.656234 1.780935 1.775967 0.000000 2.050587 5.877135 4.128671 10.873804 10.121530 5.912350 5.248608 5.301292 9.883643 7.194342 6.410625 4.390705 6.911316 4.920240 5.558655 3.001647 2.196013 4.474384 1.104390 6.193802 6.232792 7.498336 7.505032 8.565779 8.558276 8.257514 7.207654 6.961481 6.691183 7.708961 7.149138 3.354585 2.810484 3.068158 2.430434 5.354431 3.580913 4.570555 0.000000 2.128113 4.413868 2.781257 9.161542 8.405281 4.893023 3.983422 3.775681 8.167096 7.010187 6.568930 4.136894 6.387479 5.111998 4.909458 2.661648 2.188685 5.163067 1.112453 4.696418 4.623052 5.997783 5.834003 6.956840 6.875242 8.089175 7.014055 7.166829 7.065127 7.002805 6.654191 2.401993 2.889100 2.673730 3.085290 6.188507 4.514320 5.231996 1.794065 0.000000 3.911978 3.865801 1.854275 7.082806 6.821045 2.166594 1.035105 2.613788 6.257026 4.999550 5.239554 2.936467 4.212516 4.248100 2.745463 2.566097 2.589814 5.180925 3.340208 2.063260 2.658385 3.355537 4.063666 4.529209 4.801221 6.034192 4.783858 6.053669 5.842955 4.475826 4.838591 2.172204 3.625226 1.965345 3.516354 6.115205 4.954794 5.593755 4.341168 3.143213 0.000000 0.994600 3.469664 2.141077 9.213540 8.120399 5.552109 4.429135 3.179497 8.082289 7.619747 7.342537 5.143941 7.239069 6.054062 5.749979 4.023154 2.746690 6.210213 1.995137 4.940974 4.470802 6.378725 5.608677 7.205109 6.865281 8.721044 7.280232 8.180706 7.596366 7.714256 7.810686 4.016166 4.590472 2.474516 3.328409 7.065333 5.394570 6.636601 2.863924 2.319454 3.429037 0.000000 7.517759 5.803900 4.935360 4.840686 5.786242 2.330674 2.622018 4.696520 4.668803 5.297530 6.303141 4.858063 3.971033 6.010876 3.543343 5.290545 6.024357 7.373705 6.843776 2.161429 3.438030 1.090644 3.924510 2.167879 3.433956 5.867332 5.286832 6.848317 7.162976 3.366078 4.409742 4.647129 6.165209 5.504136 6.840550 8.185059 7.632318 7.616011 7.749652 6.379263 3.649702 6.941577 0.000000 6.594536 2.366164 3.935728 3.983975 2.451382 5.848775 4.662990 2.619151 2.700215 9.249450 9.850978 7.641362 8.203742 8.993041 7.043793 7.098213 6.895277 9.924597 6.760278 3.482021 2.175474 3.927198 1.093036 3.452865 2.170733 10.112749 8.911516 10.629785 10.481568 7.937644 8.773762 6.300724 7.971399 6.187218 7.876613 10.886493 9.612276 10.221547 7.789070 6.131411 4.778339 5.673724 5.017516 0.000000 9.027418 6.071584 6.148757 2.429184 3.984425 4.774627 4.605147 5.368987 2.700593 7.757614 8.823606 7.290740 6.464548 8.504080 6.046393 7.489747 8.044719 9.824745 8.578818 3.468054 3.920836 2.170477 3.434841 1.093035 2.176328 8.243361 7.657701 9.365113 9.657138 5.741749 6.847482 6.687450 8.356911 7.426017 8.959369 10.673593 9.995709 10.033811 9.553752 7.957060 5.493125 8.284702 2.528445 4.338630 0.000000 0.3396160 0.1142835 0.0877840 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= 279 279 279 279 279 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 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= 18145 NPrTT= 93250 LenC2= 14908 LenP2D= 46129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.21D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1214.40928274343 -1214.56641370944 -0.157130966015 -1214.64967822959 -0.083264520151 -1212.59330782028 2.056370409315 -1214.99083227391 -2.397524453628 -1215.01968364254 -0.028851368636 -1215.06852320009 -0.048839557543 -1215.07558049846 -0.007057298371 -1215.07853962148 -0.002959123024 -1215.07909422736 -0.000554605878 -1215.07914713696 -0.000052909606 -1215.07916558409 -0.000018447126 -1215.07919176959 -0.000026185498 -1215.07918970987 0.000002059723 -1215.07919253429 -0.000002824429 -1215.07919236799 0.000000166301 -1215.07919272120 -0.000000353203 -1215.07919274072 -0.000000019520 -1215.07919274251 -0.000000001798 -1215.07919274267 -0.000000000157 -1215.07919274263 0.000000000037 -1215.07919274260 0.000000000031 -1215.07919274 22 1.211027356910e+03 -7.277710397778e+03 2.631386920082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52153175e+00 -1.62830644e+00 6.45388667e-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 8 8 8 7 7 7 7 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 -0.006377097 0.022909411 -0.015286415 -0.069585700 0.068031864 -0.020042936 0.088124351 0.019941380 0.007109770 -0.027181716 -0.093927381 0.011744928 -0.058351228 0.076718845 -0.019122720 -0.019078510 -0.011945018 0.002410315 0.017721299 0.010940689 -0.000405570 -0.020429748 -0.067974881 0.009293974 0.067786569 0.016515677 0.005455004 0.003703830 -0.008951919 -0.007484472 0.005654916 -0.004832687 -0.006227942 -0.020808824 -0.004426890 0.004526268 -0.004160300 -0.008078086 0.003719022 0.016674270 -0.005681802 -0.007046057 0.016615011 -0.011593227 0.000337272 0.000804881 0.003805264 0.007783541 0.000927559 0.002927025 -0.000567844 0.003814102 0.014242592 0.003600307 0.002659874 0.001738085 -0.002007450 0.001864432 0.008302039 -0.000521304 -0.012695466 -0.020311364 0.001245165 0.026049213 0.000988933 0.002476229 -0.005621649 0.018348774 -0.003682281 -0.025765377 -0.004437395 -0.002736179 0.017719549 -0.009612448 0.003669555 0.000293988 0.000398485 0.000044540 -0.001416411 0.000584337 0.002414135 -0.000121074 0.002270747 -0.000031883 0.000803906 0.000348920 0.002144710 -0.000492678 0.006632475 -0.001187561 0.002964999 0.001619165 -0.000815317 -0.000461910 0.000416496 -0.002685517 -0.000097348 0.000996264 -0.002985921 0.005555016 0.005167584 0.005348616 -0.006054947 0.001323704 0.002675002 0.002688271 -0.003706384 -0.002337986 0.003425587 -0.001467079 0.001870157 0.001686850 0.001375762 0.005210324 0.000764495 -0.006322344 0.003161875 -0.000037186 -0.006896978 0.005949069 -0.015189768 -0.015989824 0.001809915 -0.000807414 -0.002213510 0.000297726 -0.000037058 0.005025494 -0.000351091 0.004854054 -0.006032315 0.001511530 0.001614389 0.002831524 -0.000282508 0.093927381 0.020180363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.11899675838 -1215.11903767045 -0.000040912064 -1215.11903618440 0.000001486045 -1215.11903781235 -0.000001627947 -1215.11903794288 -0.000000130536 -1215.11903800005 -0.000000057164 -1215.11903801072 -0.000000010672 -1215.11903801323 -0.000000002509 -1215.11903801340 -0.000000000169 -1215.11903801342 -0.000000000017 -1215.11903801346 -0.000000000047 -1215.11903801 11 1.209581587954e+03 -7.206905051329e+03 2.597012211464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818956 -18.818091 -18.801118 -18.800761 -18.740534 -14.228371 -14.212979 -14.096815 -14.056534 -10.012027 -10.002331 -9.986597 -9.977382 -9.962039 -9.956052 -9.949655 -9.945462 -9.939451 -9.939321 -9.926977 -9.922648 -9.920336 -9.920243 -9.917081 -9.907088 -1.123947 -1.109870 -0.972016 -0.961227 -0.954593 -0.910069 -0.854778 -0.821540 -0.787993 -0.775571 -0.743185 -0.735912 -0.710703 -0.682118 -0.676427 -0.654677 -0.640153 -0.616727 -0.603642 -0.568030 -0.564191 -0.552498 -0.542440 -0.525440 -0.516010 -0.499402 -0.487425 -0.484182 -0.479129 -0.470777 -0.463916 -0.453640 -0.444029 -0.441250 -0.429112 -0.427338 -0.424981 -0.415884 -0.409536 -0.404552 -0.399219 -0.389935 -0.377979 -0.376769 -0.367684 -0.364149 -0.360697 -0.357738 -0.353278 -0.339650 -0.326533 -0.315972 -0.307506 -0.305148 -0.295843 -0.290254 -0.286396 -0.280615 -0.267817 -0.265308 -0.261312 -0.258074 -0.251985 -0.241255 -0.239798 -0.212108 -0.203195 -0.156696 -0.139853 -0.096220 -0.067419 -0.045813 -0.004128 0.029307 0.044424 0.056709 0.064521 0.068829 0.069436 0.074042 0.081644 0.092610 0.099017 0.100887 0.104692 0.111610 0.115121 0.117112 0.122151 0.125036 0.133414 0.136002 0.137160 0.142610 0.147626 0.150302 0.154629 0.156736 0.162766 0.164134 0.173000 0.174633 0.179092 0.187359 0.192964 0.198777 0.199243 0.202572 0.213248 0.224712 0.226135 0.229655 0.233740 0.234076 0.242045 0.246305 0.257383 0.261397 0.272774 0.275083 0.284183 0.288779 0.291635 0.294871 0.303744 0.307118 0.312581 0.317525 0.319208 0.328937 0.336649 0.340171 0.343252 0.348007 0.356202 0.358486 0.364545 0.367707 0.370098 0.372071 0.380703 0.383183 0.388301 0.402877 0.407757 0.414589 0.421264 0.428760 0.431104 0.439189 0.455596 0.458641 0.467668 0.476284 0.478737 0.490953 0.497850 0.500657 0.514489 0.522781 0.530248 0.547052 0.550000 0.553674 0.554051 0.561604 0.580985 0.586161 0.595540 0.601834 0.618934 0.627926 0.648067 0.651731 0.658369 0.659327 0.669910 0.676732 0.686584 0.697537 0.718418 0.735791 0.737730 0.759895 0.766382 0.796672 0.812730 0.823657 0.827556 0.852572 0.855306 0.873036 0.878486 0.892273 0.899014 0.924792 0.931154 0.936071 0.946812 0.961525 0.963981 0.978713 0.993131 1.012168 1.031991 1.043145 1.055584 1.062856 1.070211 1.082487 1.084647 1.092334 1.096032 1.118172 1.127254 1.134593 1.140794 1.155666 1.167709 1.205083 1.211075 1.227373 1.231670 1.251391 1.283900 1.299568 1.312009 1.347125 1.379426 1.391962 1.422963 1.434422 1.469915 1.493429 1.524542 1.557941 1.602506 1.700662 1.754511 1.813453 22.213502 22.355051 22.513978 22.524919 22.544167 22.558735 22.585961 22.612048 22.618965 22.623076 22.640304 22.656955 22.660523 22.671917 22.728418 22.744112 31.326205 31.354237 31.479647 31.526840 41.443738 41.447993 41.517702 41.545807 41.570029 29.116490 29.116627 29.116853 29.116862 29.118820 22.046820 22.046802 22.044426 22.045736 15.955757 15.954091 15.953890 15.954946 15.952840 15.954060 15.956209 15.953797 15.960120 15.955069 15.956583 15.956535 15.957231 15.956720 15.955208 15.956953 2.472881 2.489569 2.413766 2.385376 2.813448 2.529202 1.716057 1.725171 1.649772 1.890888 1.511296 1.659055 1.506196 1.641706 2.047709 1.641329 1.714757 1.555651 1.566587 1.542017 1.909134 1.605170 1.512806 1.869556 1.516741 2.322865 1.645946 1.740626 2.196226 1.702348 1.191344 2.003614 1.125661 1.447827 1.592109 1.384221 1.852601 1.271137 1.305199 1.377675 1.236912 1.143900 1.321571 1.130945 1.321378 1.277446 1.424295 1.249424 1.338631 1.270088 1.198987 1.326935 1.305337 1.357843 1.772650 2.118112 1.960145 1.579283 2.393855 2.389310 2.070050 2.348738 1.740720 1.974383 2.516349 1.754205 2.164618 2.435439 2.386013 1.717093 1.762956 1.999047 1.701272 2.983222 1.837940 1.558732 3.076613 1.583730 1.654316 1.331308 1.620121 2.191871 1.051937 1.185756 1.385618 1.431200 1.226388 1.329931 1.546714 1.479938 1.506077 1.904813 1.797473 1.658299 1.881281 1.636830 1.391773 1.855895 1.522030 1.612304 1.734122 1.455687 1.356756 2.221019 1.388593 1.586030 2.066807 1.524978 1.601308 1.680441 1.838044 1.695301 1.600159 1.356036 2.045735 1.385575 2.263153 1.434402 1.575175 1.237181 1.624248 1.512592 1.546506 1.494598 1.536376 1.847852 1.780525 1.725696 1.625261 1.873850 1.959860 1.797623 2.017643 1.879785 1.775451 2.021050 1.852215 2.493208 1.727871 2.191161 1.807669 2.037713 1.856376 2.147089 1.978376 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0.92290 0.95766 0.72637 0.10502 0.13439 0.20717 1.17433 0.81400 0.76397 0.36132 0.78764 0.94267 0.86239 -0.08268 -0.29540 0.22055 0.51379 0.26107 0.51290 0.26131 0.50779 0.26482 0.51049 0.25011 0.51156 0.24542 0.50997 0.26901 0.51462 0.25278 0.51358 0.25183 0.51621 0.25839 0.51476 0.26443 0.51093 0.25213 0.50891 0.24341 0.50416 0.25325 0.51737 0.26811 0.51521 0.30641 0.46785 0.16011 0.47701 0.16647 0.50595 0.19063 0.49623 0.16906 0.50518 0.20244 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 O O O N N N N 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 -0.452151 -0.185323 -0.304328 -0.211570 -0.206425 -0.034046 -0.418570 0.027377 0.014975 -0.433393 -0.526911 0.233777 -0.507039 0.274453 -0.040110 -0.599378 -0.401735 -0.837754 -0.316721 0.278471 0.281301 -0.281554 -0.502202 -0.376676 0.451190 0.225146 0.225783 0.227386 0.239398 0.243018 0.221020 0.232603 0.234593 0.225393 0.220814 0.236941 0.247677 0.242591 0.214519 0.178383 0.372044 0.356523 0.303418 0.334710 0.292379 0.00000 3.96720798e+00 -1.82837127e+00 7.72766383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0836 -4.6473 1.9642 11.2754 -164.7706 -172.6482 -143.9965 -12.9193 0.9322 3.0921 -4.2988 -12.1764 16.4752 -12.9193 0.9322 3.0921 446.9042 -169.1966 -34.6556 21.6708 36.4643 34.9403 -0.7354 3.6324 -1.0426 11.2134 -12328.5068 -4394.6971 -497.0657 -887.7703 -666.6943 -568.0630 -141.0224 -541.8231 -140.6129 -2616.0209 -1835.5387 -682.4730 -32.9019 -182.3786 -97.7734 0 -1215.119038 5.649E-9 2.389E-5 -3.1960597,-9.0528771,12.2489369,-9.6052064,0.6930838,2.2988897 C01 [X(C16H20N4O5)] 3.967208 -1.8283713 0.7727664 @ 0.000014878 0.000018943 0.000010273 -0.000022220 -0.000006450 -0.000009714 -0.000112789 -0.000035434 0.000004780 0.000008127 -0.000005366 -0.000005255 -0.000007358 0.000024754 -0.000005661 -0.000000694 0.000036959 0.000029813 0.000042722 0.000000347 -0.000027015 0.000137959 0.000059396 0.000028584 -0.000016671 -0.000032999 0.000014463 0.000008597 -0.000016700 -0.000020484 0.000016813 0.000012155 -0.000016395 -0.000013769 0.000027518 0.000026664 -0.000018138 0.000007493 -0.000005972 0.000000787 -0.000035333 0.000006985 -0.000009085 -0.000046595 0.000012875 -0.000007985 -0.000034025 -0.000018871 -0.000027889 0.000028463 -0.000031625 0.000039418 0.000035937 -0.000011222 0.000018023 0.000009680 0.000018348 0.000000169 0.000019562 0.000026850 -0.000001948 -0.000024906 -0.000008731 0.000026368 -0.000028156 -0.000003970 -0.000007492 0.000042469 -0.000010130 -0.000012343 0.000014689 -0.000008058 -0.000020863 -0.000035554 -0.000000438 -0.000002340 0.000005794 -0.000013277 0.000007696 0.000010193 0.000005986 0.000010936 0.000000045 -0.000002283 -0.000006087 0.000002489 0.000002312 0.000010175 -0.000004834 -0.000002429 -0.000006680 -0.000002492 -0.000011898 0.000008021 0.000012133 0.000025527 0.000008264 -0.000002654 0.000000863 0.000014822 -0.000012698 0.000002836 -0.000002943 0.000007508 0.000016505 -0.000005828 0.000007413 0.000003714 -0.000004220 -0.000001168 -0.000009381 -0.000007122 -0.000005451 0.000009284 0.000008474 0.000001333 0.000004092 -0.000012314 -0.000007557 0.000021640 -0.000031783 -0.000038937 -0.000034832 -0.000020897 0.000003865 -0.000012277 -0.000007800 0.000006935 -0.000004327 0.000003108 -0.000019175 0.000005007 0.000001904 0.000000412 -0.000003158 328.19499999999977 AuxInfo=1/0/N:18,10,17,11,16,13,24,22,19,23,14,25,12,15,20,21,6,7,9,8,1,4,5,2,3/E:(22,23)(24,25)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1N2NNNCCC3CC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;;s10;s11s12;s6s12s13;s12;s16;s14;s1s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s7;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000299079 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H20N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19499999999977 0 1 AuxInfo=1/0/N:18,10,17,11,16,13,24,22,19,23,14,25,12,15,20,21,6,7,9,8,1,4,5,2,3/E:(22,23)(24,25)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1N2NNNCCC3CC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;;s10;s11s12;s6s12s13;s12;s16;s14;s1s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s7;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29321.inp" -scrdir="/scratch/" chk=000299079-Freq.chk nprocshared=4 mem=7GB #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 000299079 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000073 0.092721 0.025622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2185.1922373062 290 680 290 92 92 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 0 328.19499999999977 AuxInfo=1/0/N:18,10,17,11,16,13,24,22,19,23,14,25,12,15,20,21,6,7,9,8,1,4,5,2,3/E:(22,23)(24,25)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1N2NNNCCC3CC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;;s10;s11s12;s6s12s13;s12;s16;s14;s1s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s7;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.413151 0.000000 2.959120 2.279535 0.000000 10.065473 6.267821 7.162134 0.000000 9.031920 4.789362 6.303992 2.286224 0.000000 5.920212 5.667009 3.965316 6.903997 7.342436 0.000000 4.936309 4.281393 2.640537 6.392185 6.430622 1.396087 0.000000 4.080575 1.286628 1.321707 6.047538 5.015181 4.384358 2.996526 0.000000 8.959259 5.016359 6.092622 1.294864 1.292618 6.441389 5.702984 4.905646 0.000000 7.652260 8.775451 6.739424 10.061883 10.721779 3.531796 4.718609 7.518682 9.761086 0.000000 7.176034 9.056909 6.861940 11.075922 11.540142 4.232407 5.213201 7.834253 10.661197 1.540178 0.000000 5.066882 6.724852 4.528593 9.336796 9.500399 2.573587 3.090021 5.515132 8.746122 2.936233 2.563601 0.000000 7.369050 7.962453 6.056791 8.805727 9.554149 2.371089 3.709446 6.677381 8.547292 1.542647 2.517571 2.553972 0.000000 5.817209 7.990577 5.745099 10.626183 10.853431 3.750269 4.425904 6.808631 10.077078 2.571774 1.520615 1.387611 2.850023 0.000000 5.908092 6.567388 4.583656 8.221909 8.646507 1.332515 2.397879 5.287720 7.765054 2.501677 2.946835 1.484376 1.525800 2.471925 0.000000 3.849306 5.893846 3.715074 9.286870 9.140394 3.206391 3.080664 4.799070 8.544709 4.463692 3.957509 1.529649 3.949766 2.524660 2.625932 0.000000 2.497824 5.275549 3.061024 9.615773 9.150345 3.989603 3.477768 4.345635 8.724565 5.248818 4.729140 2.592469 4.999019 3.349637 3.616107 1.555061 0.000000 5.736651 8.654385 6.390033 11.863862 11.925044 5.101257 5.560207 7.572628 11.235467 3.937159 2.555031 2.543519 4.329391 1.519498 3.888011 2.953953 3.519526 0.000000 1.461968 4.873135 3.031117 9.865691 9.106782 5.096207 4.293422 4.231541 8.862575 6.748632 6.181573 3.954939 6.367905 4.729495 4.924948 2.571318 1.546870 4.628221 0.000000 5.624078 3.709225 2.848620 5.049162 5.069867 2.374627 1.380832 2.545684 4.322891 5.841998 6.501698 4.453821 4.726321 5.790381 3.617656 4.345989 4.635942 6.932109 5.179318 0.000000 5.302491 2.378405 2.373204 4.794706 4.184792 3.735507 2.492798 1.450988 3.773306 7.128236 7.680674 5.480340 6.103960 6.830038 4.884147 5.053830 4.995421 7.815674 5.171431 1.449224 0.000000 7.049898 4.838362 4.279774 4.164244 4.807827 2.740807 2.436564 3.819195 3.774635 6.039214 6.939667 5.205484 4.777738 6.468064 4.059915 5.366968 5.892838 7.746176 6.525863 1.438004 2.460711 0.000000 6.489723 2.730952 3.630249 3.630874 2.769935 4.866256 3.774385 2.431555 2.475818 8.294563 8.963313 6.824988 7.199053 8.179856 6.106994 6.424508 6.393480 9.202265 6.459892 2.495501 1.415216 2.834165 0.000000 7.963345 5.014398 5.069186 2.775273 3.665000 4.129181 3.715736 4.277290 2.504106 7.356397 8.313034 6.582842 6.092945 7.856120 5.446999 6.651732 7.094884 9.119454 7.568586 2.470537 2.828254 1.389480 2.458378 0.000000 7.710034 4.127065 4.796354 2.368410 2.376426 5.009289 4.230161 3.720549 1.473025 8.382819 9.228285 7.280250 7.184126 8.613172 6.327042 7.097402 7.299621 9.767652 7.529476 2.849897 2.426549 2.432188 1.396161 1.425358 0.000000 8.754734 9.777748 7.794005 10.600177 11.436883 4.394609 5.665446 8.516014 10.413168 1.105201 2.185999 3.986408 2.188876 3.496268 3.469742 5.515390 6.345821 4.727168 7.841540 6.695438 8.030025 6.713653 9.124584 7.968299 9.088525 0.000000 7.385727 8.388084 6.403938 9.869120 10.425140 3.536311 4.567551 7.171973 9.515959 1.106645 2.183417 3.209999 2.174417 3.001033 2.732210 4.650016 5.134337 4.341510 6.668910 5.643889 6.839765 5.920969 7.998831 7.205205 8.146579 1.780500 0.000000 7.954365 9.901392 7.712964 11.673977 12.248025 4.909989 5.966822 8.666605 11.324838 2.187597 1.112798 3.232277 2.949796 2.139253 3.612297 4.528801 5.488041 2.794494 6.846468 7.229252 8.457874 7.565496 9.714709 8.925223 9.909538 2.414462 3.080540 0.000000 7.377238 9.544789 7.327884 11.867124 12.247311 5.055673 5.931136 8.368150 11.411621 2.191584 1.108783 3.316208 3.471840 2.150309 3.826836 4.582898 5.058946 2.737361 6.520585 7.231762 8.331282 7.749250 9.638835 9.115833 9.974345 2.640159 2.430726 1.763135 0.000000 7.968192 7.989612 6.289714 8.122668 9.059393 2.395603 3.775221 6.718859 7.982720 2.203419 3.493400 3.470556 1.101739 3.913052 2.151686 4.759539 5.727914 5.411068 7.060115 4.525020 5.947566 4.286670 6.891286 5.501206 6.695364 2.535590 2.540071 3.917682 4.344946 0.000000 7.864658 8.578387 6.681511 9.215788 10.054534 3.025954 4.326831 7.295624 9.018115 2.178350 2.743555 2.899026 1.109181 3.049829 2.165762 4.177767 5.452740 4.354502 6.720110 5.307444 6.696003 5.272518 7.758232 6.548334 7.685378 2.537690 3.090058 2.753030 3.813110 1.788700 0.000000 4.019617 5.293120 3.305152 8.406969 8.264547 2.896509 2.546917 4.187338 7.668248 4.969127 4.712460 2.178813 4.126851 3.397319 2.727039 1.106855 2.188448 3.968385 2.767235 3.632479 4.309032 4.629513 5.613273 5.842782 6.250632 5.988310 5.181184 5.226038 5.462392 4.767839 4.292215 0.000000 4.208508 6.707091 4.604393 10.152353 10.004495 4.142209 4.108210 5.688621 9.423756 4.963899 4.174139 2.157160 4.528362 2.682610 3.414881 1.106786 2.173875 2.596983 2.794369 5.322753 5.995241 6.287393 7.331597 7.551138 8.000621 5.943707 5.311840 4.523766 4.780737 5.442859 4.525042 1.757060 0.000000 2.601544 4.612740 2.368904 8.937176 8.442544 3.588522 2.916836 3.643581 8.028061 5.151854 4.922638 2.844240 4.890252 3.743681 3.477082 2.203655 1.106582 4.230960 2.171542 3.990463 4.288770 5.291090 5.685279 6.452993 6.609717 6.253182 4.838281 5.817494 5.221734 5.452270 5.532341 2.584372 3.100088 0.000000 2.881630 6.179798 3.989438 10.591759 10.145589 4.667833 4.356571 5.299989 9.714282 5.187631 4.449627 2.849471 5.257949 3.142070 4.060070 2.198571 1.105774 3.006563 2.185033 5.576954 5.980187 6.792696 7.383582 8.032919 8.281592 6.249860 5.030664 5.223596 4.555536 6.076235 5.727959 3.106284 2.531823 1.757295 0.000000 6.562020 9.601785 7.325367 12.765117 12.877106 5.913212 6.471099 8.523897 12.165412 4.102283 2.587152 3.439358 4.823836 2.174441 4.645747 4.022422 4.442230 1.103348 5.565886 7.850624 8.765120 8.617916 10.153855 10.002686 10.694862 4.716667 4.487051 2.683706 2.383351 5.891061 4.851584 5.049510 3.693751 5.073488 3.758789 0.000000 4.828067 8.125750 5.883979 11.894247 11.744117 5.334406 5.523952 7.138747 11.160721 4.668172 3.411085 2.817969 5.002981 2.197506 4.272133 2.747684 2.857225 1.103116 3.822171 6.874820 7.578613 7.857295 8.986722 9.199227 9.696335 5.557698 4.871450 3.834236 3.455839 6.036891 5.162612 3.828012 2.395578 3.665814 2.157088 1.783739 0.000000 6.117323 9.009172 6.800766 12.072941 12.172822 5.457023 5.920476 7.936824 11.471975 4.527904 3.181649 2.969127 4.679693 2.176037 4.272429 3.145847 3.984575 1.109025 4.859557 7.248463 8.140440 8.008561 9.494453 9.358786 10.024353 5.241052 5.113326 3.086189 3.562740 5.774352 4.451093 4.000765 2.450535 4.833815 3.656234 1.780935 1.775967 0.000000 2.050587 5.877135 4.128670 10.873804 10.121530 5.912350 5.248607 5.301292 9.883642 7.194341 6.410625 4.390704 6.911316 4.920240 5.558654 3.001646 2.196012 4.474384 1.104390 6.193802 6.232791 7.498335 7.505032 8.565779 8.558276 8.257514 7.207653 6.961480 6.691183 7.708961 7.149137 3.354584 2.810484 3.068157 2.430434 5.354431 3.580912 4.570555 0.000000 2.128114 4.413868 2.781257 9.161542 8.405281 4.893023 3.983422 3.775682 8.167096 7.010186 6.568930 4.136894 6.387478 5.111997 4.909458 2.661648 2.188684 5.163067 1.112453 4.696418 4.623051 5.997783 5.834003 6.956840 6.875242 8.089175 7.014055 7.166828 7.065127 7.002805 6.654190 2.401993 2.889100 2.673730 3.085290 6.188506 4.514319 5.231995 1.794065 0.000000 3.911978 3.865800 1.854275 7.082806 6.821044 2.166594 1.035104 2.613788 6.257025 4.999550 5.239554 2.936467 4.212516 4.248100 2.745463 2.566097 2.589815 5.180926 3.340208 2.063260 2.658384 3.355537 4.063665 4.529209 4.801221 6.034192 4.783858 6.053669 5.842955 4.475826 4.838591 2.172204 3.625227 1.965346 3.516355 6.115205 4.954794 5.593755 4.341167 3.143213 0.000000 0.994600 3.469664 2.141076 9.213540 8.120399 5.552109 4.429135 3.179497 8.082289 7.619746 7.342537 5.143941 7.239068 6.054061 5.749978 4.023153 2.746690 6.210212 1.995136 4.940974 4.470802 6.378725 5.608677 7.205109 6.865281 8.721043 7.280231 8.180705 7.596366 7.714256 7.810686 4.016165 4.590472 2.474516 3.328409 7.065332 5.394569 6.636601 2.863923 2.319454 3.429037 0.000000 7.517760 5.803900 4.935361 4.840686 5.786242 2.330674 2.622018 4.696521 4.668802 5.297530 6.303141 4.858064 3.971033 6.010877 3.543343 5.290545 6.024358 7.373706 6.843776 2.161429 3.438030 1.090645 3.924510 2.167879 3.433956 5.867332 5.286832 6.848317 7.162976 3.366078 4.409742 4.647129 6.165209 5.504137 6.840550 8.185060 7.632318 7.616011 7.749652 6.379263 3.649702 6.941577 0.000000 6.594536 2.366163 3.935728 3.983975 2.451382 5.848775 4.662989 2.619151 2.700215 9.249450 9.850978 7.641362 8.203741 8.993040 7.043793 7.098212 6.895277 9.924597 6.760278 3.482021 2.175474 3.927198 1.093037 3.452864 2.170734 10.112749 8.911516 10.629784 10.481568 7.937645 8.773762 6.300724 7.971399 6.187218 7.876613 10.886492 9.612275 10.221547 7.789069 6.131411 4.778338 5.673724 5.017516 0.000000 9.027418 6.071585 6.148757 2.429185 3.984425 4.774626 4.605147 5.368987 2.700593 7.757614 8.823606 7.290740 6.464548 8.504080 6.046394 7.489746 8.044719 9.824745 8.578817 3.468054 3.920837 2.170477 3.434841 1.093035 2.176328 8.243361 7.657700 9.365112 9.657138 5.741748 6.847482 6.687450 8.356911 7.426017 8.959369 10.673593 9.995708 10.033811 9.553752 7.957060 5.493125 8.284702 2.528444 4.338630 0.000000 C16H20N4O5 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 0 328.19499999999977 AuxInfo=1/0/N:18,10,17,11,16,13,24,22,19,23,14,25,12,15,20,21,6,7,9,8,1,4,5,2,3/E:(22,23)(24,25)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.1,23.1,24.1,25.1/rA:45OO1O1O1O1N2NNNCCC3CC3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s10;;s10;s11s12;s6s12s13;s12;s16;s14;s1s17;s7;s8s20;s20;s21;s22;s9s23s24;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s7;s1;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3396160 0.1142835 0.0877840 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= 18145 NPrTT= 93250 LenC2= 14908 LenP2D= 46129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.21D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1214.41788489358 -1214.49061188880 -0.072726995219 -1214.49646811894 -0.005856230138 -1212.67580545693 1.820662662008 -1215.01894477627 -2.343139319339 -1214.86091768896 0.158027087306 -1215.07112884534 -0.210211156378 -1215.09306707730 -0.021938231957 -1215.11113201595 -0.018064938651 -1215.11717627575 -0.006044259806 -1215.11873194038 -0.001555664628 -1215.11881981051 -0.000087870132 -1215.11883510658 -0.000015296068 -1215.11892741249 -0.000092305905 -1215.11892695313 0.000000459356 -1215.11892784685 -0.000000893719 -1215.11892779129 0.000000055559 -1215.11892812273 -0.000000331441 -1215.11892815291 -0.000000030177 -1215.11892815515 -0.000000002245 -1215.11892815585 -0.000000000700 -1215.11892815611 -0.000000000261 -1215.11892815611 -0.000000000001 -1215.11892816 23 1.209582099341e+03 -7.206905878636e+03 2.597012613833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564398. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 2.69D+03 3.77D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 9.77D+02 8.74D+00. 135 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 3.48D+00 1.84D-01. 135 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.46D-03 5.16D-03. 92 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.38D-07 6.44D-05. 19 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 5.34D-11 8.58D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.37D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 653 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 503.396 -19.267 267.551 0.422 -9.477 122.056 1113.525 -96.192 658.373 8.611 -64.590 210.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5491.500S 2018-04-20T13:05:26.000+02:00 -18.81894 -18.81810 -18.80112 -18.80077 -18.74054 -14.22837 -14.21298 -14.09680 -14.05652 -10.01202 -10.00233 -9.98660 -9.97737 -9.96204 -9.95605 -9.94965 -9.94546 -9.93945 -9.93931 -9.92697 -9.92264 -9.92033 -9.92024 -9.91708 -9.90707 -1.12395 -1.10987 -0.97201 -0.96122 -0.95460 -0.91007 -0.85478 -0.82154 -0.78799 -0.77557 -0.74318 -0.73591 -0.71070 -0.68212 -0.67643 -0.65467 -0.64015 -0.61672 -0.60364 -0.56803 -0.56419 -0.55250 -0.54244 -0.52544 -0.51600 -0.49940 -0.48742 -0.48418 -0.47913 -0.47078 -0.46391 -0.45364 -0.44402 -0.44125 -0.42911 -0.42734 -0.42498 -0.41588 -0.40953 -0.40455 -0.39922 -0.38993 -0.37798 -0.37677 -0.36768 -0.36414 -0.36070 -0.35774 -0.35328 -0.33965 -0.32653 -0.31597 -0.30750 -0.30515 -0.29583 -0.29025 -0.28639 -0.28061 -0.26782 -0.26531 -0.26131 -0.25807 -0.25198 -0.24125 -0.23980 -0.21211 -0.20320 -0.15670 -0.13985 -0.09622 -0.06742 -0.04581 -0.00413 0.02931 0.04443 0.05671 0.06453 0.06883 0.06944 0.07404 0.08164 0.09261 0.09901 0.10088 0.10469 0.11163 0.11512 0.11712 0.12214 0.12504 0.13342 0.13600 0.13715 0.14260 0.14762 0.15031 0.15463 0.15674 0.16277 0.16413 0.17300 0.17463 0.17910 0.18736 0.19296 0.19878 0.19925 0.20257 0.21324 0.22471 0.22614 0.22965 0.23374 0.23408 0.24206 0.24629 0.25737 0.26139 0.27278 0.27509 0.28419 0.28880 0.29165 0.29486 0.30374 0.30713 0.31259 0.31752 0.31920 0.32892 0.33666 0.34018 0.34326 0.34802 0.35619 0.35847 0.36454 0.36771 0.37011 0.37205 0.38074 0.38318 0.38828 0.40287 0.40777 0.41458 0.42127 0.42875 0.43111 0.43919 0.45561 0.45865 0.46768 0.47629 0.47875 0.49101 0.49788 0.50066 0.51449 0.52280 0.53025 0.54706 0.54999 0.55366 0.55406 0.56160 0.58099 0.58617 0.59556 0.60183 0.61898 0.62795 0.64809 0.65175 0.65838 0.65932 0.66989 0.67673 0.68660 0.69753 0.71842 0.73576 0.73773 0.75988 0.76640 0.79666 0.81273 0.82366 0.82755 0.85258 0.85531 0.87302 0.87848 0.89228 0.89904 0.92476 0.93115 0.93607 0.94680 0.96151 0.96399 0.97871 0.99310 1.01217 1.03202 1.04314 1.05556 1.06281 1.07016 1.08248 1.08465 1.09234 1.09604 1.11817 1.12724 1.13458 1.14079 1.15567 1.16770 1.20506 1.21107 1.22736 1.23167 1.25137 1.28389 1.29956 1.31201 1.34714 1.37945 1.39197 1.42296 1.43443 1.46991 1.49344 1.52454 1.55795 1.60255 1.70066 1.75451 1.81346 22.21350 22.35506 22.51398 22.52492 22.54417 22.55874 22.58597 22.61205 22.61897 22.62308 22.64031 22.65696 22.66054 22.67192 22.72842 22.74412 31.32620 31.35424 31.47966 31.52685 41.44374 41.44799 41.51770 41.54581 41.57003 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 O O O N N N N 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 -0.452129 -0.185354 -0.304383 -0.211574 -0.206414 -0.034076 -0.418464 0.027444 0.014961 -0.433516 -0.526930 0.233925 -0.506900 0.274499 -0.040283 -0.599096 -0.401692 -0.837802 -0.316855 0.278628 0.281264 -0.281592 -0.502311 -0.376661 0.451257 0.225161 0.225792 0.227371 0.239412 0.243011 0.220961 0.232514 0.234519 0.225375 0.220802 0.236948 0.247679 0.242598 0.214537 0.178395 0.371919 0.356521 0.303431 0.334755 0.292354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N N C C C C C C C C C C C C C C C C -0.095608 -0.185354 -0.304383 -0.211574 -0.206414 -0.034076 -0.046545 0.027444 0.014961 0.017438 -0.060147 0.233925 -0.042928 0.274499 -0.040283 -0.132064 0.044484 -0.110578 0.076077 0.278628 0.281264 0.021840 -0.167556 -0.084307 0.451257 0.00000 3.82518221e+00 -2.19761665e+00 4.65930687e-01 5.03396069e+02 -1.92673904e+01 2.67551128e+02 4.22089720e-01 -9.47728276e+00 1.22056093e+02 -23.0128 -5.5399 -0.0007 -0.0007 -0.0001 2.0830 4.6831 17.4134 30.6665 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.6990 17.3506 30.6433 52.8703 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