Gaussian 09 GINC-KIMIK2069 CBGUSER 000178291 EM64L-G09RevD.01 13-Sep-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 300.2294999999998 0 1 AuxInfo=1/0/N:15,16,23,24,11,12,13,14,18,19,22,9,6,10,7,21,20,8,17,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s2;s9;s7;s7;s8s11;s8s12;s6;s6;s1s2s3;s10;s10;s4s19;s5s18;s20s21;s3;s3;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s22;s23;s23;s23;s24;s24;s24;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15603.inp" -scrdir="/scratch/" chk=000178291.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 000178291 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 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 18 18 19 19 20 21 22 23 23 23 24 24 24 17 8 9 17 17 23 24 20 47 48 21 49 50 7 15 16 25 11 12 13 14 10 26 27 18 19 13 28 14 29 30 31 32 33 34 35 36 37 21 38 20 39 22 22 40 41 42 43 44 45 46 1.2369 1.4447 1.4667 1.4123 1.4083 1.4563 1.462 1.4106 1.0114 1.0113 1.4105 1.0114 1.0113 1.4915 1.5404 1.5405 1.0987 1.3948 1.3949 1.3707 1.3708 1.5014 1.0957 1.0971 1.3898 1.3898 1.3949 1.0868 1.3949 1.0864 1.0834 1.0848 1.0953 1.0955 1.0956 1.0957 1.0953 1.0953 1.3948 1.0871 1.3949 1.0872 1.3948 1.395 1.0879 1.0933 1.0937 1.0935 1.0968 1.0922 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 8 8 9 17 17 23 20 20 47 21 21 49 7 7 7 15 15 16 6 6 11 2 2 13 2 2 2 10 10 26 9 9 18 7 7 13 7 7 14 8 8 11 8 8 12 6 6 6 32 32 33 6 6 6 35 35 36 1 1 2 10 10 21 10 10 20 4 4 19 5 5 18 20 20 21 3 3 3 41 41 42 3 3 3 44 44 45 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 17 17 23 24 24 47 48 48 49 50 50 15 16 25 16 25 25 11 12 12 13 14 14 10 26 27 26 27 27 18 19 19 13 28 28 14 29 29 11 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 3 3 21 38 38 20 39 39 19 22 22 18 22 22 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 120.2638 120.2613 119.4749 122.2212 122.214 115.5648 120.0333 120.0427 119.9239 120.038 120.0444 119.9175 112.4704 112.4804 108.8241 109.8248 106.4352 106.4402 119.9953 120.0024 120.0022 118.2063 118.2053 123.5884 111.979 108.71 109.6207 112.6886 108.1052 105.5096 119.6329 119.6349 120.7322 119.9966 120.9344 119.0683 119.9977 121.223 118.7728 118.21 123.9985 117.7741 118.2052 123.9463 117.6867 111.9746 110.4984 110.7951 107.7013 107.8388 107.8736 110.7829 110.5166 111.9428 107.8835 107.8241 107.7338 122.1669 121.7247 116.0991 119.6378 120.9399 119.4172 119.6309 120.3485 120.0205 119.9998 119.9982 120.002 120.0045 119.9987 119.9968 120.0002 120.0014 119.9983 110.5629 109.0568 108.904 109.1477 109.2906 109.8679 106.9263 111.1543 113.3594 106.7061 105.5975 112.5461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 17 17 8 8 8 17 17 17 8 8 9 9 23 23 24 24 17 17 17 24 24 24 17 17 17 23 23 23 47 47 48 48 49 49 50 50 15 15 16 16 25 25 7 7 7 16 16 16 25 25 25 7 7 7 15 15 15 25 25 25 6 6 12 12 6 6 11 11 2 2 14 14 2 2 13 13 2 2 26 26 27 27 9 9 19 19 9 9 18 18 7 7 28 28 7 7 29 29 10 10 38 38 10 10 39 39 4 4 19 19 5 5 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 20 20 20 20 21 21 21 21 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 13 14 13 14 10 26 27 10 26 27 1 3 1 3 1 2 1 2 41 42 43 41 42 43 44 45 46 44 45 46 19 22 19 22 18 22 18 22 11 12 11 12 11 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 28 13 28 14 29 14 29 11 30 11 30 12 31 12 31 18 19 18 19 18 19 21 38 21 38 20 39 20 39 8 30 8 30 8 31 8 31 5 22 5 22 4 22 4 22 21 40 21 40 20 40 20 40 29.9982 -150.0024 -149.9995 29.9999 60.004 -65.1553 179.9813 -119.9983 114.8424 -0.0211 -149.9948 31.0995 30.0076 -148.8982 29.9975 -151.0915 -150.007 28.904 4.1917 124.2064 -115.9025 -175.8041 -55.7894 64.1017 127.5786 -116.3206 11.6288 -52.4256 63.6752 -168.3754 0.0486 -179.9447 179.9574 -0.036 -0.0599 179.9195 -179.9733 0.0061 -117.6923 62.2004 117.6725 -62.4347 -0.016 179.8768 -65.3813 174.5596 55.0562 60.7021 -59.357 -178.8604 175.537 55.4779 -64.0255 -55.1624 -174.6821 65.2263 178.7599 59.2402 -60.8513 63.9281 -55.5916 -175.6831 179.9031 -0.4002 0.0103 179.707 -179.9055 -0.8458 -0.0128 179.047 179.9985 1.5558 -0.0009 -178.4436 179.9991 4.7388 -0.0015 -175.2619 44.9914 -134.9885 167.9251 -12.0547 -75.8678 104.1524 -179.9871 0.8407 -0.0074 -179.1797 179.9907 -0.0644 0.011 179.956 -0.0035 178.5373 -179.7059 -1.1651 0.0083 175.5687 -179.0744 -3.514 179.9841 0.0047 -0.831 179.1896 179.9947 -0.0119 0.0496 -179.9571 -179.9974 0.0068 0.0093 -179.9866 -179.9851 0.0108 -0.0057 179.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16802 LenP2D= 51875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.21D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00193 0.00235 0.00249 0.00461 0.00891 0.00914 0.00950 0.01013 0.01231 0.01525 0.01551 0.01555 0.01569 0.01606 0.01647 0.01691 0.01966 0.01990 0.02096 0.02134 0.02155 0.02156 0.02158 0.02164 0.02166 0.02191 0.02213 0.02233 0.02304 0.02318 0.02360 0.02457 0.03373 0.03821 0.04799 0.05212 0.05407 0.05428 0.05469 0.05473 0.05762 0.06223 0.06563 0.07205 0.07443 0.07540 0.07648 0.10281 0.13739 0.15464 0.15630 0.15923 0.15974 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16005 0.16015 0.16023 0.16027 0.16033 0.16077 0.16183 0.16305 0.16353 0.16536 0.18392 0.21970 0.22614 0.22956 0.23373 0.23493 0.23546 0.23896 0.24315 0.24795 0.24840 0.24945 0.25008 0.25032 0.25191 0.25411 0.28242 0.28387 0.28611 0.30187 0.32554 0.32978 0.33839 0.33982 0.34054 0.34137 0.34167 0.34182 0.34201 0.34213 0.34220 0.34279 0.34359 0.34403 0.34464 0.34527 0.34671 0.35055 0.35118 0.35158 0.35181 0.35224 0.35473 0.35562 0.35767 0.37036 0.37682 0.39950 0.41838 0.42450 0.42687 0.42848 0.43683 0.43927 0.44019 0.44490 0.45728 0.45744 0.45754 0.45759 0.45980 0.46327 0.46599 0.46722 0.47206 0.47995 0.50736 0.56829 0.63405 0.86291 RFO step: Lambda=-2.77962480D-08. 1 2 0.00162098 0.00000095 0.00000049 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.41353 2.71662 2.83350 2.68398 2.64091 2.77963 2.77881 2.64709 1.91772 1.91800 2.64436 1.91847 1.91808 2.89284 2.93407 2.93334 2.09596 2.67680 2.68286 2.67909 2.68466 2.88345 2.08915 2.08397 2.66910 2.66861 2.66720 2.07408 2.66153 2.07315 2.06971 2.06939 2.09008 2.09046 2.08761 2.08820 2.09032 2.09023 2.68796 2.07180 2.69267 2.07406 2.68005 2.68552 2.07604 2.07859 2.09276 2.09488 2.09221 2.09323 2.07889 2.06326 2.15129 2.02738 2.06300 2.18111 2.02725 2.10444 2.11032 2.06821 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0.00006 0.00001 -0.00003 -0.00005 0.00044 0.00037 0.00047 0.00041 0.00062 0.00057 0.00051 0.00058 0.00053 0.00047 -0.00029 -0.00028 -0.00026 -0.00025 0.00005 0.00004 0.00010 0.00009 0.00006 0.00008 0.00005 0.00001 0.00004 0.00001 0.00010 0.00012 0.00008 0.00015 0.00017 0.00013 0.00015 0.00009 0.00016 0.00010 -0.00001 0.00002 0.00004 0.00006 -0.00108 -0.00088 -0.00106 -0.00086 -0.00101 -0.00081 0.00002 0.00004 0.00005 -0.00005 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00015 -0.00015 -0.00015 -0.00017 -0.00019 -0.00019 -0.00021 0.00027 0.00018 0.00008 -0.00001 -0.00025 -0.00027 -0.00006 -0.00007 -0.00009 -0.00010 -0.00002 -0.00004 0.00011 0.00011 0.00005 0.00005 0.00006 0.00010 0.00013 0.00017 0.00013 0.00017 0.00007 -0.00005 0.00003 -0.00009 -0.00008 -0.00004 -0.00004 0.00000 -0.00004 -0.00003 0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00011 0.00009 0.00000 0.00005 -0.00004 0.00001 0.00000 -0.00002 -0.00005 -0.00007 0.00002 0.00004 0.00004 0.00006 0.00002 -0.00005 0.00001 -0.00004 -0.00005 -0.00005 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00007 -0.00002 0.00003 -0.00004 0.00000 -0.00007 -0.00004 0.00000 -0.00002 0.00000 -0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00020 -0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00025 -0.00025 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00005 0.00002 -0.00008 0.00006 -0.00004 -0.00002 -0.00001 0.00008 -0.00007 0.00007 -0.00004 0.00005 0.00000 -0.00002 -0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 -0.00007 0.00011 -0.00001 -0.00004 0.00005 0.00007 -0.00003 0.00002 -0.00006 0.00001 -0.00002 -0.00002 0.00003 -0.00010 0.00003 0.00001 0.00006 -0.00004 -0.00004 0.00007 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 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-0.00006 -0.00012 -0.00004 -0.00010 0.00003 0.00002 0.00022 0.00021 0.00005 0.00007 0.00007 0.00008 -0.00003 0.00005 -0.00004 0.00004 -0.00001 -0.00009 0.00000 -0.00008 2.41355 2.71657 2.83351 2.68394 2.64086 2.77958 2.77870 2.64709 1.91772 1.91800 2.64436 1.91847 1.91807 2.89283 2.93399 2.93341 2.09595 2.67683 2.68282 2.67908 2.68459 2.88342 2.08915 2.08395 2.66910 2.66858 2.66715 2.07407 2.66154 2.07315 2.06972 2.06939 2.09007 2.09044 2.08760 2.08819 2.09031 2.09022 2.68792 2.07180 2.69267 2.07405 2.68002 2.68551 2.07604 2.07858 2.09277 2.09488 2.09219 2.09324 2.07889 2.06326 2.15126 2.02736 2.06304 2.18132 2.02717 2.10444 2.11033 2.06821 2.09865 2.11393 2.06993 1.94701 1.95058 1.87537 1.93249 1.87701 1.87754 2.11359 2.12081 2.04872 2.10269 2.11510 2.06506 1.99919 1.89151 1.84229 1.92118 1.91785 1.88748 2.08384 2.09164 2.10756 2.12257 2.08102 2.07957 2.12163 2.08935 2.07202 2.10374 2.09287 2.08655 2.10450 2.08291 2.09565 1.93720 1.93123 1.93970 1.88140 1.87943 1.89282 1.94069 1.93182 1.93658 1.89113 1.88122 1.88029 2.12178 2.12117 2.03960 2.08815 2.08083 2.11416 2.09293 2.09807 2.09213 2.09687 2.10041 2.08590 2.09416 2.09759 2.09143 2.10040 2.09077 2.09201 1.89922 1.92453 1.93942 1.91851 1.88827 1.89358 1.90053 1.96004 1.92689 1.89526 1.89364 1.88616 0.83389 -2.27937 -2.62457 0.54535 1.06310 -1.08926 -3.10798 -1.78396 2.34687 0.32815 -2.46961 0.70969 0.36110 -2.74279 0.23547 -2.94380 -2.73591 0.36799 0.17774 2.28324 -1.89961 -3.11908 -1.01358 1.08675 2.31695 -1.86655 0.23971 -0.65758 1.44211 -2.73481 0.01542 -3.12656 3.13472 -0.00726 0.01174 -3.12548 3.11323 -0.02399 -2.03401 1.09497 2.07510 -1.07911 0.01922 -3.13499 -1.10124 3.09392 0.98988 1.08292 -1.00510 -3.10914 3.12970 1.04168 -1.06236 -1.00250 -3.10545 1.09113 3.09854 0.99559 -1.09102 1.05209 -1.05087 -3.13747 3.13818 -0.00960 0.00870 -3.13908 -3.12619 -0.00574 0.00323 3.12369 -3.11917 0.02962 -0.00510 -3.13949 3.13070 0.00566 0.01684 -3.10820 1.18526 -1.97513 -2.96158 0.16120 -0.88469 2.23810 3.12605 -0.00526 0.00344 -3.12787 -3.12784 0.02412 -0.00532 -3.13654 -0.00778 3.12664 3.14000 -0.00877 -0.01619 3.10873 -3.13684 -0.01193 -3.13700 0.00023 -0.00589 3.13134 -3.13849 0.00349 -0.00723 3.13475 -3.14106 -0.00129 0.00014 3.13992 3.13522 -0.00455 -0.00200 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.006569 0.001621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.528553e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 18 18 19 19 20 21 22 23 23 23 24 24 24 17 8 9 17 17 23 24 20 47 48 21 49 50 7 15 16 25 11 12 13 14 10 26 27 18 19 13 28 14 29 30 31 32 33 34 35 36 37 21 38 20 39 22 22 40 41 42 43 44 45 46 1.2772 1.4376 1.4994 1.4203 1.3975 1.4709 1.4705 1.4008 1.0148 1.015 1.3993 1.0152 1.015 1.5308 1.5526 1.5523 1.1091 1.4165 1.4197 1.4177 1.4207 1.5259 1.1055 1.1028 1.4124 1.4122 1.4114 1.0976 1.4084 1.0971 1.0952 1.0951 1.106 1.1062 1.1047 1.105 1.1061 1.1061 1.4224 1.0963 1.4249 1.0975 1.4182 1.4211 1.0986 1.0999 1.1074 1.1086 1.1072 1.1077 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 8 8 9 17 17 23 20 20 47 21 21 49 7 7 7 15 15 16 6 6 11 2 2 13 2 2 2 10 10 26 9 9 18 7 7 13 7 7 14 8 8 11 8 8 12 6 6 6 32 32 33 6 6 6 35 35 36 1 1 2 10 10 21 10 10 20 4 4 19 5 5 18 20 20 21 3 3 3 41 41 42 3 3 3 44 44 45 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 17 17 23 24 24 47 48 48 49 50 50 15 16 25 16 25 25 11 12 12 13 14 14 10 26 27 26 27 27 18 19 19 13 28 28 14 29 29 11 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 3 3 21 38 38 20 39 39 19 22 22 18 22 22 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.2163 123.2601 116.1602 118.2014 124.9686 116.153 120.5757 120.9126 118.4994 120.2428 121.1197 118.5985 111.5413 111.7742 107.4514 110.7245 107.5435 107.5749 121.1025 121.5134 117.3801 120.4739 121.1908 118.3159 114.5471 108.3767 105.5561 110.0708 109.8891 108.1409 119.3975 119.8394 120.7542 121.6156 119.2347 119.1488 121.5627 119.7102 118.7163 120.5377 119.9166 119.5444 120.5797 119.3446 120.069 110.9891 110.6532 111.1351 107.7999 107.6825 108.4518 111.1943 110.6838 110.9634 108.3521 107.7849 107.7291 121.5713 121.5363 116.8566 119.6412 119.2216 121.1345 119.9164 120.2108 119.8701 120.1428 120.344 119.5132 119.9849 120.1838 119.8309 120.3435 119.7927 119.8638 108.8131 110.2677 111.1198 109.9223 108.1927 108.4962 108.8918 112.3025 110.3979 108.589 108.5014 108.0722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 9 9 17 17 8 8 8 17 17 17 8 8 9 9 23 23 24 24 17 17 17 24 24 24 17 17 17 23 23 23 47 47 48 48 49 49 50 50 15 15 16 16 25 25 7 7 7 16 16 16 25 25 25 7 7 7 15 15 15 25 25 25 6 6 12 12 6 6 11 11 2 2 14 14 2 2 13 13 2 2 26 26 27 27 9 9 19 19 9 9 18 18 7 7 28 28 7 7 29 29 10 10 38 38 10 10 39 39 4 4 19 19 5 5 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 20 20 20 20 21 21 21 21 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 13 14 13 14 10 26 27 10 26 27 1 3 1 3 1 2 1 2 41 42 43 41 42 43 44 45 46 44 45 46 19 22 19 22 18 22 18 22 11 12 11 12 11 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 28 13 28 14 29 14 29 11 30 11 30 12 31 12 31 18 19 18 19 18 19 21 38 21 38 20 39 20 39 8 30 8 30 8 31 8 31 5 22 5 22 4 22 4 22 21 40 21 40 20 40 20 47.7254 -130.6445 -150.4191 31.2111 60.895 -62.4225 -178.0832 -102.2399 134.4427 18.782 -141.4969 40.6482 20.7012 -157.1537 13.462 -168.6823 -156.7208 21.1349 10.1877 130.8209 -108.8366 -178.7674 -58.1342 62.2083 132.7286 -106.9705 13.7105 -37.6344 82.6664 -156.6526 0.8787 -179.1425 179.5824 -0.4388 0.6801 -179.0697 178.3788 -1.371 -116.3958 62.8525 119.0381 -61.7136 1.2364 -179.5153 -63.0955 177.2668 56.7127 62.0567 -57.5811 -178.1351 179.3278 59.69 -60.864 -57.4298 -177.918 62.5297 177.5497 57.0616 -62.4908 60.2979 -60.1903 -179.7426 179.7714 -0.5809 0.4931 -179.8593 -179.087 -0.2971 0.1882 178.978 -178.7029 1.7087 -0.2869 -179.8753 179.3613 0.3066 0.9572 -178.0975 67.8787 -113.1966 -169.7185 9.2063 -50.7259 128.1989 179.1113 -0.2888 0.1967 -179.2035 -179.2115 1.3835 -0.3016 -179.7066 -0.4447 179.1453 179.9074 -0.5027 -0.924 178.1239 -179.7255 -0.6776 -179.7385 0.0122 -0.3502 179.4006 -179.825 0.196 -0.418 179.603 -179.9682 -0.077 0.0108 179.902 179.6354 -0.2557 -0.1148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:15,16,23,24,11,12,13,14,18,19,22,9,6,10,7,21,20,8,17,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s2;s9;s7;s7;s8s11;s8s12;s6;s6;s1s2s3;s10;s10;s4s19;s5s18;s20s21;s3;s3;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s22;s23;s23;s23;s24;s24;s24;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320488 0.000000 2.312003 2.393338 0.000000 7.444677 5.985756 8.374384 0.000000 5.581570 5.145858 6.806907 4.859143 0.000000 7.638442 5.676371 6.241965 7.986359 7.685870 0.000000 6.179599 4.184885 4.897164 7.085977 6.654567 1.491487 0.000000 3.570727 1.444707 2.840977 6.069187 5.354129 4.231664 2.740178 0.000000 2.865224 1.466747 3.684810 4.929199 4.929037 6.539247 5.084464 2.524761 0.000000 3.773384 2.460489 4.791656 3.697629 3.697523 6.561124 5.205120 3.059126 1.501414 0.000000 5.930141 3.690747 4.898161 6.126527 6.532563 2.500037 1.394836 2.373198 4.275312 4.435094 0.000000 5.322530 3.690790 3.992875 7.493136 6.165249 2.500156 1.394870 2.373241 4.855923 5.055450 2.415984 0.000000 4.720821 2.416146 3.995105 5.549326 5.898626 3.781857 2.415954 1.370659 2.903844 3.272792 1.394915 2.789704 0.000000 3.930542 2.416226 2.812846 7.029057 5.489122 3.781959 2.416005 1.370769 3.705933 4.074157 2.789749 1.394925 2.415899 0.000000 8.257837 6.423590 7.087069 8.122559 7.357451 1.540355 2.520595 5.025165 7.247613 6.993929 3.577473 3.097919 4.742144 4.391714 0.000000 8.196202 6.426288 6.451245 9.434471 8.925025 1.540454 2.520826 5.027488 7.466980 7.714447 3.577542 3.100183 4.743366 4.394545 2.520947 0.000000 1.236914 1.412317 1.408332 7.215666 5.705417 6.503743 5.046265 2.477559 2.486871 3.546822 4.809654 4.246004 3.655567 2.873869 7.232796 7.020267 0.000000 3.732035 2.911925 4.929676 4.200320 2.429532 6.706054 5.399118 3.414145 2.499817 1.389761 4.954561 4.991654 3.963750 4.010061 6.875994 7.865704 3.690439 0.000000 5.098507 3.623110 6.010991 2.429618 4.200301 6.878149 5.665228 3.964348 2.499891 1.389817 4.689283 5.825087 3.704205 5.065897 7.291392 8.155698 4.829189 2.416017 0.000000 6.128008 4.765390 7.127707 1.410603 3.705281 7.316380 6.261227 4.944079 3.781612 2.407112 5.407187 6.459383 4.668414 5.854919 7.467387 8.715473 5.934553 2.789717 1.394867 0.000000 5.048319 4.249818 6.242850 3.705396 1.410498 7.154760 6.021442 4.514832 3.781550 2.407095 5.638730 5.719068 4.876857 4.969573 7.062278 8.444644 5.051411 1.394807 2.789804 2.416040 0.000000 6.107246 5.017568 7.226687 2.429580 2.429588 7.447758 6.425232 5.174696 4.280888 2.779474 5.842926 6.411797 5.179269 5.813476 7.356384 8.851924 6.026364 2.415964 2.415987 1.394846 1.394953 0.000000 2.901405 3.706287 1.456295 9.604630 7.427392 7.041323 5.823508 4.091865 4.974971 5.969833 6.080527 4.709937 5.319834 3.675827 7.755432 7.055947 2.508241 5.862348 7.266603 8.299095 7.101953 8.227546 0.000000 3.598034 2.877896 1.461966 8.624462 7.693106 5.574014 4.339576 2.822359 4.123923 5.308704 4.286272 3.718957 3.592935 2.892694 6.664674 5.603049 2.513147 5.699343 6.327463 7.508324 6.987114 7.795276 2.468936 0.000000 8.235019 6.119812 6.908447 7.792291 8.143572 1.098671 2.118745 4.702538 6.799447 6.785007 2.548857 3.394433 3.941809 4.534686 2.130119 2.130270 7.087557 7.092288 6.892991 7.299685 7.488099 7.587042 7.836462 6.137997 0.000000 3.681037 2.093567 4.125815 4.931445 5.824480 6.536874 5.139421 2.833675 1.095720 2.173471 4.109256 5.162645 2.756216 4.166937 7.408368 7.437216 3.158620 3.418774 2.628974 4.017688 4.573640 4.810931 5.520644 4.215995 6.643795 0.000000 2.452446 2.106090 3.839166 5.446473 5.214147 7.568827 6.095934 3.431339 1.097086 2.116981 5.339228 5.741117 3.956429 4.484008 8.266859 8.430242 2.537650 2.886153 3.092151 4.308597 4.163230 4.738129 4.985552 4.497953 7.866881 1.745589 0.000000 6.851289 4.558509 5.864466 6.084735 7.193903 2.722986 2.164511 3.356337 4.913149 4.997890 1.086767 3.407035 2.144739 3.876404 3.822839 3.818458 5.748368 5.655749 4.966050 5.603324 6.222733 6.198915 7.089575 5.139320 2.304617 4.557972 5.986593 0.000000 5.888975 4.555258 4.477105 8.371340 6.571241 2.728098 2.167296 3.354056 5.792363 5.948314 3.408567 1.086450 3.875897 2.141293 2.978981 2.994500 4.889612 5.700541 6.772527 7.315906 6.336446 7.117841 4.886654 4.287020 3.784655 6.180016 6.612731 4.318121 0.000000 4.951635 2.685766 4.511752 5.038741 6.183116 4.627090 3.382064 2.170987 2.643793 3.070591 2.127910 3.872326 1.083404 3.411803 5.614226 5.604182 4.001864 4.086621 3.211487 4.305308 4.992204 5.083241 5.926221 4.098780 4.583703 2.134822 3.667908 2.427868 4.958702 0.000000 3.508550 2.686866 2.503656 7.606922 5.373693 4.626702 3.381836 2.171737 4.046871 4.424636 3.872090 2.128076 3.411837 1.084775 5.052273 5.092578 2.643855 4.098603 5.586602 6.335494 5.072101 6.115268 3.002733 3.028528 5.478631 4.696809 4.619658 4.958754 2.422624 4.332958 0.000000 8.008309 6.408149 6.825756 8.587682 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7.043102 7.649863 3.401116 1.100102 6.123686 3.802725 4.085719 4.683003 4.907789 3.264670 3.610945 6.976107 7.899263 7.138393 5.476103 7.077594 5.983796 5.490296 5.697086 8.702708 4.197330 3.815093 3.654207 1.791369 1.786964 0.000000 7.564552 6.042995 8.408585 1.014816 5.794598 7.132576 6.378744 5.828143 5.092070 4.060056 5.621489 6.787726 5.323066 6.538430 6.993768 8.650196 7.288885 4.839819 2.656862 2.106712 4.565026 3.366753 9.667392 8.690898 6.974799 4.823953 5.858888 5.606057 7.561289 5.077550 7.148894 7.396354 7.746564 6.012101 8.979532 9.276262 9.034382 5.917907 2.461111 3.695616 9.558129 10.178442 10.406379 9.691243 8.836229 8.006107 0.000000 7.982627 6.817838 9.073455 1.014963 5.013162 7.896899 7.197262 6.659197 5.904234 4.560767 6.715089 7.376096 6.441569 7.119293 7.456855 9.405693 7.893948 4.848020 3.373449 2.110240 4.075120 2.662207 10.184436 9.562838 7.906407 5.926164 6.574350 6.862278 7.972419 6.392928 7.535797 7.672993 8.189115 6.429310 9.887182 10.002595 9.645064 5.932920 3.699886 2.465843 9.916620 10.648858 11.011143 10.602471 9.663202 9.028484 1.744400 0.000000 4.620827 5.422720 6.433912 5.793419 1.015209 9.041368 7.843221 6.006831 5.073990 4.048793 7.849183 6.935194 7.016652 5.961738 8.803917 10.003102 5.323226 2.645494 4.827999 4.560484 2.102337 3.365146 6.727813 7.682559 9.688841 6.055462 5.041753 8.716901 7.183132 7.363065 5.424897 8.319091 9.821355 8.315345 10.392026 10.910238 9.622932 2.471020 5.910279 3.695870 5.921012 7.181973 7.575770 8.529992 7.939806 7.795655 6.653969 5.986367 0.000000 6.098275 6.425148 7.791831 5.014535 1.015002 9.243340 8.209825 6.783387 5.895263 4.556000 8.213611 7.488188 7.555280 6.743695 8.775070 10.363698 6.634476 3.369765 4.841586 4.072905 2.111042 2.662912 8.253547 8.907253 9.809123 6.713614 6.052411 8.957759 7.721333 7.875071 6.392188 8.356703 9.710938 8.122182 10.875086 11.169452 10.070310 3.714812 5.924959 2.467532 7.530898 8.659852 9.145020 9.841831 9.076797 8.897152 5.988312 4.929874 1.745668 0.000000 0.2409017 0.1806305 0.1220382 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= 280 280 280 281 281 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16699 LenP2D= 51190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.69D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1031.93427224689 -1031.96811617379 -0.033843926901 -1032.27949747254 -0.311381298757 -1031.25824740989 1.021250062657 -1032.38310949469 -1.124862084805 -1032.47513429370 -0.092024799011 -1032.47716271763 -0.002028423923 -1032.47728836242 -0.000125644793 -1032.47736122649 -0.000072864070 -1032.47706294526 0.000298281233 -1032.47706863044 -0.000005685181 -1032.47706582734 0.000002803101 -1032.47707205532 -0.000006227984 -1032.47707224349 -0.000000188173 -1032.47707225133 -0.000000007837 -1032.47707225208 -0.000000000751 -1032.47707225216 -0.000000000081 -1032.47707225231 -0.000000000145 -1032.47707225 18 1.028622041548e+03 -6.593129867243e+03 2.437692701074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. 6.12732081e-01 -1.41926729e+00 -1.27485758e-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 46 47 48 49 50 8 7 7 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 1 1 1 1 -0.033168249 0.030940053 0.018053900 0.016012817 0.004922100 -0.000613149 -0.012064846 -0.014307547 -0.008918237 0.005315806 0.006956103 0.006035485 0.000682345 -0.000551745 -0.011917494 0.012907882 -0.015350983 0.003967542 0.008554992 -0.012441632 -0.001958834 -0.044714951 0.049116240 -0.010478042 0.000889049 0.005992757 0.001798716 0.005049886 0.001394096 -0.006744141 -0.003411421 -0.001499176 -0.005393795 -0.000669922 0.008633827 0.006731126 0.004751985 -0.025939295 -0.020341203 0.019872270 -0.017451461 0.032883907 -0.002678457 -0.001955906 -0.000451730 0.000816316 0.000587230 -0.003066660 0.028015423 -0.015488028 -0.009494113 0.007086439 0.011863363 0.007071111 0.003011318 0.003323319 -0.013404090 -0.017803161 -0.021791277 -0.013681368 -0.003910800 -0.001254494 0.029566575 -0.009074750 -0.010006597 0.005526832 -0.009087586 0.000045518 -0.006109929 0.006299067 0.017923877 -0.000622459 -0.002344673 -0.002913246 -0.005888834 -0.002226717 -0.005494056 -0.008049559 0.003870776 0.008093286 0.003957740 0.001598152 -0.006135523 -0.002914977 0.004345074 -0.002529267 0.004425139 -0.006288644 0.004362473 -0.002227333 -0.003432921 0.006735958 -0.000175536 0.001214549 0.004341109 0.005252190 0.004318339 -0.005572771 0.000588568 -0.006094517 -0.001521756 0.000795016 0.001937116 0.003632793 -0.005058407 0.004210474 -0.005686054 0.000742203 0.000907380 0.004042738 0.005657221 0.004280269 0.004781297 0.001081299 0.001191351 -0.000248040 -0.006942806 -0.004011620 -0.004709357 0.002872679 -0.004744580 0.002163306 0.001348153 0.009124239 -0.002697854 0.005687710 0.005743050 0.009329936 0.000757495 0.006582354 0.007153032 -0.004295134 0.004640270 -0.011025929 -0.000095745 -0.003611926 -0.005917092 0.001371290 -0.001012862 -0.001429355 -0.002815897 -0.002244570 -0.002823423 -0.000621004 0.000700183 0.001462031 0.002812084 -0.001331999 -0.001054579 0.003296491 0.049116240 0.010749985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.50413289597 -1032.50419660702 -0.000063711049 -1032.50419654367 0.000000063355 -1032.50419670510 -0.000000161430 -1032.50419674468 -0.000000039581 -1032.50419674859 -0.000000003908 -1032.50419674913 -0.000000000546 -1032.50419674910 0.000000000036 -1032.50419674914 -0.000000000043 -1032.50419675 9 1.027209765923e+03 -6.517924047131e+03 2.401081031632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.712775 -14.020493 -14.018544 -13.989477 -13.986006 -10.006768 -9.939195 -9.929054 -9.926684 -9.920766 -9.918106 -9.914978 -9.905067 -9.902601 -9.899105 -9.898768 -9.897956 -9.897540 -9.887229 -9.881162 -9.879449 -9.871674 -9.867945 -9.858647 -0.941693 -0.849643 -0.836375 -0.823132 -0.812989 -0.769301 -0.730793 -0.717089 -0.674999 -0.667153 -0.654721 -0.647553 -0.631008 -0.627345 -0.609863 -0.592420 -0.558764 -0.548693 -0.532089 -0.523740 -0.505862 -0.492324 -0.477175 -0.468700 -0.460845 -0.441554 -0.430783 -0.422846 -0.411849 -0.411583 -0.404756 -0.397095 -0.394260 -0.386807 -0.375902 -0.370372 -0.368632 -0.364169 -0.361209 -0.354809 -0.351354 -0.350582 -0.339874 -0.334503 -0.329300 -0.326483 -0.319425 -0.318250 -0.309554 -0.304670 -0.296297 -0.292192 -0.288746 -0.282794 -0.277735 -0.277387 -0.236798 -0.222458 -0.219891 -0.201746 -0.185553 -0.173511 -0.160764 -0.142203 -0.034154 -0.031383 -0.005954 0.009956 0.017334 0.071165 0.075570 0.079960 0.086292 0.091622 0.093819 0.100550 0.107491 0.109168 0.113599 0.115192 0.115795 0.124217 0.127481 0.129329 0.135427 0.136704 0.138699 0.150363 0.152716 0.157248 0.167069 0.169431 0.170925 0.176965 0.181101 0.185117 0.189183 0.191747 0.193279 0.195103 0.196981 0.202249 0.210287 0.215011 0.219272 0.221191 0.226987 0.229542 0.240419 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0.89087 0.25932 0.21974 0.22287 1.17426 0.81438 0.73334 0.69570 0.96556 0.84495 0.87568 0.20462 0.13204 0.17354 1.17425 0.81438 0.73295 0.70762 0.85482 0.94742 0.88510 0.15075 0.19129 0.17380 0.51819 0.27468 0.51759 0.27810 0.50777 0.23573 0.51689 0.25414 0.51697 0.25609 0.51682 0.25525 0.51490 0.23778 0.51136 0.27776 0.51117 0.28006 0.51071 0.25939 0.51108 0.26411 0.51109 0.27773 0.51162 0.27740 0.50886 0.21381 0.51594 0.27954 0.51497 0.28378 0.50504 0.22047 0.51196 0.27308 0.51097 0.26612 0.51224 0.26831 0.51021 0.24638 0.51090 0.22927 0.49697 0.20170 0.49734 0.20554 0.49563 0.19545 0.49771 0.20696 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 46 47 48 49 50 O N N 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 H H H H -0.310735 -0.254078 -0.150501 -0.724535 -0.723607 -0.239832 0.574859 0.450040 -0.592347 0.642171 -0.476738 -0.414275 -0.383840 -0.359280 -0.690286 -0.695742 0.223823 -0.662085 -0.702454 0.587728 0.597095 -0.665404 -0.614079 -0.632376 0.207128 0.204308 0.256498 0.228969 0.226945 0.227930 0.247318 0.210877 0.208773 0.229899 0.224809 0.211182 0.210979 0.277332 0.204524 0.201247 0.274488 0.214950 0.222911 0.219455 0.243412 0.259836 0.301329 0.297128 0.308915 0.295337 0.00000 7.17757300e-01 -1.13125353e+00 -1.63467094e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8244 -2.8754 -0.0415 3.4055 -131.3068 -136.5107 -127.3339 16.7405 -5.6464 4.3588 0.4103 -4.7936 4.3833 16.7405 -5.6464 4.3588 -67.7741 -37.9553 13.2069 -4.5656 -40.0776 51.5940 -58.2265 6.6382 -17.2697 -4.1869 -6488.2705 -4691.4415 -1089.6599 473.3845 22.2774 492.5973 -62.9402 130.6191 -55.0072 -1577.3750 -1089.6462 -946.0405 -34.0625 108.8703 79.2402 0 -1032.5041967 5.622E-9 1.112E-5 0.3050523,-3.5639015,3.2588492,12.4461322,-4.1979657,3.2406263 C01 [X(C19H26N4O1)] 0.7177573 -1.1312535 -0.0163467 @ -0.000019887 0.000004537 0.000000648 -0.000002467 -0.000005786 0.000021513 -0.000010044 0.000008526 -0.000051434 -0.000003896 0.000008465 0.000005871 0.000003399 0.000003236 -0.000003472 -0.000015755 -0.000012184 -0.000002330 -0.000008952 0.000014894 0.000015014 -0.000011180 0.000006065 -0.000007188 0.000019038 0.000011145 -0.000005440 -0.000004465 -0.000007994 0.000011398 -0.000007989 0.000021351 -0.000007669 -0.000002798 -0.000004462 -0.000005358 0.000019503 -0.000024071 -0.000002710 0.000005461 -0.000007918 -0.000010717 0.000004718 0.000000645 -0.000003422 0.000006240 0.000002037 -0.000007852 0.000055390 -0.000037442 -0.000001280 -0.000002440 -0.000006858 -0.000018658 -0.000002567 0.000012618 0.000006438 -0.000000506 0.000007921 0.000017381 0.000008236 0.000013404 0.000003822 0.000008515 0.000010177 -0.000006237 0.000005845 -0.000008550 0.000002674 -0.000005618 0.000021194 0.000042666 -0.000006659 0.000000807 0.000004338 0.000001972 -0.000000190 0.000005818 -0.000006427 -0.000007605 0.000006197 -0.000004054 -0.000001992 0.000003859 -0.000001459 -0.000004321 -0.000003591 -0.000009233 0.000002648 0.000005331 -0.000009311 0.000003193 -0.000006750 0.000000941 -0.000001439 -0.000003647 -0.000006724 0.000002995 0.000001262 0.000002085 -0.000000042 0.000001827 -0.000005810 -0.000007788 -0.000000608 -0.000004945 -0.000000491 -0.000003114 -0.000002807 -0.000004191 -0.000006034 0.000003405 -0.000004067 0.000011696 -0.000005110 0.000002358 0.000008005 0.000002740 0.000005822 0.000004492 0.000011319 0.000002346 -0.000005512 0.000005329 0.000001112 -0.000011360 0.000000958 -0.000002897 -0.000003141 -0.000009122 -0.000014666 -0.000003002 -0.000002847 -0.000008163 -0.000009604 0.000006479 -0.000006448 -0.000012896 -0.000001608 -0.000001373 0.000007716 -0.000003943 0.000003297 0.000003743 0.000002272 0.000003143 0.000005920 0.000004778 0.000007005 0.000005397 300.2294999999998 AuxInfo=1/0/N:15,16,23,24,11,12,13,14,18,19,22,9,6,10,7,21,20,8,17,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s2;s9;s7;s7;s8s11;s8s12;s6;s6;s1s2s3;s10;s10;s4s19;s5s18;s20s21;s3;s3;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s22;s23;s23;s23;s24;s24;s24;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000178291 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H26N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:15,16,23,24,11,12,13,14,18,19,22,9,6,10,7,21,20,8,17,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s2;s9;s7;s7;s8s11;s8s12;s6;s6;s1s2s3;s10;s10;s4s19;s5s18;s20s21;s3;s3;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s22;s23;s23;s23;s24;s24;s24;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16716.inp" -scrdir="/scratch/" chk=000178291-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 000178291 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 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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| 0.000222 0.000053 0.073670 0.024437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.479941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.1290890576 292 680 292 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:15,16,23,24,11,12,13,14,18,19,22,9,6,10,7,21,20,8,17,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s2;s9;s7;s7;s8s11;s8s12;s6;s6;s1s2s3;s10;s10;s4s19;s5s18;s20s21;s3;s3;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s22;s23;s23;s23;s24;s24;s24;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355404 0.000000 2.334815 2.400766 0.000000 7.225624 5.936788 8.246338 0.000000 5.085758 5.477453 6.813305 4.890391 0.000000 7.841772 5.842529 6.648531 7.320471 8.722187 0.000000 6.341592 4.311806 5.240397 6.508360 7.583676 1.530826 0.000000 3.599421 1.437572 2.964990 5.803287 5.930444 4.405175 2.874379 0.000000 2.796123 1.499423 3.717139 4.991699 4.980811 6.666841 5.179738 2.520546 0.000000 3.518655 2.545091 4.753880 3.735594 3.729057 6.708874 5.328079 3.119886 1.525858 0.000000 6.047694 3.771805 5.123331 5.904561 7.537198 2.567137 1.416503 2.456714 4.393684 4.700819 0.000000 5.445734 3.777400 4.347323 6.718367 6.817046 2.575069 1.419709 2.457188 4.861494 4.987299 2.423171 0.000000 4.820924 2.478650 4.137339 5.536415 6.778425 3.872921 2.468748 1.417710 3.045935 3.603281 1.411423 2.809941 0.000000 4.038504 2.490033 3.129651 6.390237 5.952335 3.875509 2.468293 1.420661 3.690771 3.964988 2.808954 1.408420 2.436981 0.000000 8.412528 6.565428 7.504248 7.060093 8.404545 1.552643 2.549418 5.177174 7.263770 6.984334 3.624641 3.168290 4.812522 4.470065 0.000000 8.423196 6.590909 6.874841 8.818494 9.801693 1.552259 2.552620 5.191541 7.634855 7.855895 3.647272 3.162982 4.833947 4.479023 2.554594 0.000000 1.277185 1.420303 1.397511 7.071847 5.637300 6.739360 5.236228 2.514651 2.478581 3.452058 4.935764 4.409532 3.747622 3.022326 7.447405 7.264907 0.000000 3.304249 3.191858 4.929243 4.245931 2.443540 7.355593 6.006037 3.843401 2.537516 1.412427 5.659999 5.378898 4.652425 4.296218 7.441621 8.431415 3.614487 0.000000 4.911380 3.578763 5.926953 2.448898 4.237435 6.546736 5.338022 3.744893 2.542983 1.412168 4.586232 5.318963 3.737368 4.602888 6.707478 7.871143 4.712170 2.455413 0.000000 5.883365 4.797175 7.044239 1.400780 3.740870 7.056912 6.026928 4.845261 3.853867 2.455947 5.474804 5.985337 4.870487 5.429966 6.906673 8.462182 5.818469 2.845157 1.424900 0.000000 4.618632 4.511411 6.222537 3.744065 1.399335 7.815140 6.626786 4.919461 3.845749 2.450592 6.402469 6.037887 5.603348 5.169982 7.624141 8.987078 4.964947 1.422406 2.838116 2.463181 0.000000 5.756382 5.168636 7.163676 2.445561 2.444864 7.672401 6.632013 5.338625 4.353638 2.827872 6.316754 6.312714 5.690204 5.673855 7.365177 8.997653 5.915537 2.460460 2.456156 1.418221 1.421115 0.000000 2.782416 3.739438 1.470918 9.413536 7.290400 7.740053 6.416833 4.337284 4.932653 5.850117 6.478765 5.357827 5.571630 4.217375 8.513493 7.794467 2.461604 5.739261 7.123384 8.141377 6.955954 8.061799 0.000000 3.674930 2.918002 1.470485 8.683786 7.950646 6.041525 4.741465 2.990685 4.291417 5.459560 4.570731 4.116213 3.776559 3.221964 7.136528 6.092831 2.543804 5.922189 6.418612 7.625444 7.208667 7.964039 2.496530 0.000000 8.415828 6.261000 7.259076 7.309853 9.299356 1.109135 2.142895 4.852201 6.936576 7.013529 2.599905 3.454618 4.010138 4.611174 2.163113 2.163194 7.290947 7.821278 6.680164 7.213321 8.284098 7.999619 8.449531 6.549268 0.000000 3.752498 2.125011 4.320882 4.943585 5.858430 6.603425 5.177881 2.804249 1.105533 2.169853 4.139910 5.153134 2.801072 4.160532 7.318526 7.617000 3.274180 3.443785 2.620833 4.040511 4.614657 4.845608 5.644460 4.572018 6.698539 0.000000 2.348248 2.085980 3.748152 5.701546 5.100878 7.691379 6.183056 3.398275 1.102787 2.165476 5.424529 5.756182 4.043749 4.481378 8.306989 8.580391 2.460148 2.775722 3.305465 4.511711 4.133253 4.833932 4.761712 4.517386 7.987602 1.788165 0.000000 6.977980 4.645994 6.076656 6.059239 8.327752 2.765959 2.174787 3.443876 5.070780 5.364415 1.097557 3.421952 2.169293 3.906451 3.850826 3.879119 5.876573 6.444346 5.015946 5.860874 7.124076 6.862923 7.461836 5.409710 2.332457 4.610221 6.102693 0.000000 6.019663 4.649445 4.875659 7.411085 7.116248 2.785945 2.182423 3.441155 5.777749 5.798747 3.424061 1.097065 3.906796 2.161477 3.047367 3.037371 5.068702 5.985849 6.166098 6.682477 6.515545 6.842205 5.651043 4.715945 3.840369 6.167699 6.617407 4.338513 0.000000 5.017868 2.708739 4.558907 5.422060 7.089808 4.738312 3.452441 2.181351 2.840357 3.572113 2.171680 3.905063 1.095246 3.434821 5.699580 5.721449 4.040929 4.822819 3.574165 4.839175 5.822770 5.824420 6.028520 4.185922 4.675522 2.215855 3.771779 2.486105 5.001988 0.000000 3.567615 2.715802 2.790609 6.866396 5.577623 4.748415 3.456048 2.177674 3.957803 4.171608 3.903730 2.174481 3.430165 1.095072 5.177420 5.196396 2.745911 4.158980 5.036298 5.772968 5.021628 5.760746 3.576939 3.277134 5.582242 4.652979 4.551953 5.001189 2.484276 4.342664 0.000000 8.109681 6.498173 7.225439 7.317283 7.997862 2.205493 2.840365 5.170059 7.297152 6.969414 4.106859 2.932062 5.108678 4.209615 1.106023 2.830131 7.212851 7.228184 6.860588 7.010158 7.371895 7.263137 8.091248 6.996539 3.095388 7.514425 8.284173 4.572088 2.469907 6.095698 4.712121 0.000000 9.507919 7.645136 8.526741 7.859976 9.397259 2.201372 3.509698 6.242782 8.336437 8.050303 4.521979 4.197770 5.795546 5.538668 1.106223 2.789015 8.526115 8.517039 7.699501 7.833425 8.641318 8.308928 9.510088 8.080719 2.504066 8.342433 9.388533 4.565133 3.975124 6.632439 6.229618 1.787471 0.000000 8.289864 6.403466 7.664569 6.079781 7.811365 2.206359 2.791796 5.086111 6.887286 6.433979 3.553696 3.462048 4.643001 4.563566 1.104717 3.522955 7.405006 6.917975 5.985342 6.048677 6.975921 6.556805 8.750504 7.418081 2.518254 6.912241 7.956538 3.710555 3.548662 5.433154 5.303961 1.784919 1.793798 0.000000 8.317882 6.456535 6.584473 9.214676 10.236962 2.207001 2.802497 5.119216 7.551567 7.980424 3.597427 3.462266 4.686911 4.587766 3.523617 1.105029 7.096663 8.656475 8.062533 8.813120 9.360685 9.429241 7.524479 5.608432 2.515708 7.450968 8.447184 3.762051 3.542573 5.477302 5.345501 3.853007 3.800358 4.381452 0.000000 9.516436 7.667425 7.975542 9.477229 10.667018 2.201367 3.512330 6.255057 8.663767 8.820003 4.542745 4.191599 5.815487 5.544365 2.785239 1.106148 8.366030 9.396236 8.736379 9.239072 9.867356 9.789233 8.868054 7.172377 2.507927 8.608415 9.632946 4.593353 3.963058 6.654369 6.242794 3.157851 2.561842 3.799770 1.792865 0.000000 8.115054 6.518830 6.534813 9.085486 9.506146 2.204885 2.839480 5.179175 7.675444 7.871048 4.123234 2.921414 5.124272 4.214029 2.833234 1.106100 7.010169 8.277512 8.040610 8.599955 8.822428 8.971614 7.292128 5.874032 3.095277 7.811222 8.563192 4.593338 2.453690 6.111556 4.728537 2.659944 3.169190 3.852283 1.786398 1.786667 0.000000 2.457435 3.078121 4.332215 5.342055 2.702512 7.751084 6.345745 3.958204 2.722263 2.169990 6.088403 5.531947 5.006183 4.302715 7.919465 8.672005 3.048160 1.096347 3.440651 3.941319 2.199508 3.461734 4.933582 5.511111 8.305225 3.783198 2.650829 6.964796 6.066143 5.231925 3.930909 7.606655 9.013568 7.522283 8.840103 9.682357 8.412388 0.000000 5.431552 3.765949 6.165608 2.687508 5.334971 6.328559 5.175116 3.790401 2.749495 2.181423 4.192983 5.420655 3.392213 4.827697 6.644081 7.674441 5.054558 3.448721 1.097545 2.189222 3.935646 3.450806 7.478224 6.426497 6.291431 2.367378 3.586773 4.419207 6.367502 2.982341 5.448290 6.963009 7.586458 5.925031 7.776627 8.508499 7.985349 4.342548 0.000000 6.745744 6.236092 8.172064 2.683920 2.684025 8.280638 7.372928 6.332912 5.452219 3.926464 7.151068 7.069853 6.650641 6.550089 7.790279 9.630792 6.947449 3.455554 3.452334 2.183238 2.186610 1.098592 9.013842 8.988696 8.606291 5.923587 5.910554 7.651197 7.500162 6.816549 6.605079 7.661187 8.660436 6.923298 10.150314 10.351645 9.592024 4.372331 4.359495 0.000000 2.315812 3.889196 2.101660 9.202876 6.579369 8.264211 6.905220 4.665001 4.878800 5.610717 6.972710 5.765330 5.996242 4.533816 8.884593 8.442878 2.501432 5.260927 6.961149 7.868392 6.405456 7.621884 1.099941 3.419618 9.007456 5.738674 4.582158 7.988919 6.022084 6.437675 3.743075 8.398696 9.914129 9.030493 8.282293 9.516665 7.904326 4.331631 7.457065 8.528405 0.000000 3.698686 4.378379 2.125695 9.913416 7.743450 7.491412 6.302481 4.665419 5.701779 6.510977 6.589288 5.158780 5.887253 4.224902 8.229122 7.364960 3.254841 6.356468 7.723436 8.672871 7.475217 8.556852 1.107440 2.763527 8.285018 6.404579 5.674639 7.595527 5.256770 6.493738 3.510942 7.722033 9.169369 8.586609 7.125313 8.397033 6.747413 5.591766 8.084901 9.460352 1.807328 0.000000 3.351694 4.396208 2.137191 10.202380 8.164309 8.539135 7.221851 5.099996 5.485538 6.562207 7.172476 6.266398 6.216513 5.149221 9.420997 8.524546 3.132650 6.533320 7.840282 8.937042 7.809080 8.916401 1.108563 2.807418 9.183357 6.091796 5.172048 8.088758 6.607084 6.541395 4.614383 9.053303 10.400531 9.678056 8.138776 9.591786 8.069570 5.706401 8.119788 9.897549 1.788905 1.798407 0.000000 4.260370 3.870361 2.107693 9.707229 8.867097 6.927445 5.711905 4.074728 5.139139 6.403744 5.525966 5.130768 4.762165 4.308585 8.091318 6.817486 3.309559 6.847042 7.397192 8.640652 8.170509 8.975555 2.605185 1.107151 7.399547 5.365205 5.203386 6.283301 5.657543 5.055161 4.291477 7.953739 8.990473 8.433398 6.218199 7.859686 6.588718 6.351172 7.370555 10.011766 3.645780 2.848858 2.476716 0.000000 4.377864 3.414023 2.150717 8.826077 8.169795 5.270211 4.105969 3.026165 4.876772 5.857877 4.223183 3.427036 3.752057 2.834890 6.367684 5.151367 3.208225 6.282333 6.714441 7.827299 7.456680 8.150144 2.982542 1.107690 5.868342 5.162160 5.276667 5.095016 3.887608 4.389663 2.942921 6.181254 7.261025 6.776722 4.689255 6.217338 4.854296 5.940532 6.728141 9.121933 3.907030 2.842761 3.469720 1.798512 0.000000 3.863407 2.554313 2.121367 8.102202 7.947151 5.779696 4.438200 2.590523 3.757671 5.030399 3.960376 4.107042 3.051707 3.253254 6.954740 6.007310 2.669947 5.736782 5.844473 7.134078 7.043102 7.649864 3.401116 1.100102 6.123686 3.802725 4.085719 4.683003 4.907789 3.264670 3.610946 6.976107 7.899263 7.138394 5.476103 7.077594 5.983795 5.490296 5.697086 8.702708 4.197330 3.815093 3.654207 1.791369 1.786964 0.000000 7.564551 6.042995 8.408585 1.014817 5.794598 7.132576 6.378744 5.828143 5.092070 4.060057 5.621489 6.787727 5.323065 6.538430 6.993768 8.650197 7.288884 4.839819 2.656862 2.106712 4.565026 3.366753 9.667392 8.690897 6.974799 4.823952 5.858887 5.606058 7.561288 5.077549 7.148894 7.396354 7.746564 6.012101 8.979532 9.276263 9.034382 5.917907 2.461111 3.695616 9.558129 10.178441 10.406379 9.691243 8.836228 8.006107 0.000000 7.982627 6.817838 9.073455 1.014963 5.013162 7.896899 7.197262 6.659198 5.904235 4.560768 6.715089 7.376097 6.441569 7.119293 7.456856 9.405694 7.893947 4.848020 3.373449 2.110240 4.075121 2.662206 10.184436 9.562838 7.906408 5.926163 6.574350 6.862278 7.972419 6.392928 7.535797 7.672993 8.189115 6.429310 9.887182 10.002596 9.645064 5.932921 3.699886 2.465843 9.916620 10.648858 11.011144 10.602471 9.663202 9.028485 1.744400 0.000000 4.620827 5.422720 6.433913 5.793419 1.015209 9.041368 7.843220 6.006831 5.073991 4.048793 7.849182 6.935194 7.016652 5.961738 8.803917 10.003103 5.323226 2.645493 4.827999 4.560484 2.102337 3.365147 6.727813 7.682558 9.688842 6.055462 5.041753 8.716902 7.183132 7.363065 5.424896 8.319091 9.821355 8.315345 10.392026 10.910238 9.622932 2.471019 5.910278 3.695870 5.921012 7.181972 7.575769 8.529991 7.939805 7.795655 6.653969 5.986367 0.000000 6.098275 6.425149 7.791831 5.014535 1.015003 9.243340 8.209825 6.783388 5.895264 4.556000 8.213610 7.488188 7.555280 6.743695 8.775070 10.363699 6.634476 3.369765 4.841587 4.072905 2.111042 2.662913 8.253547 8.907253 9.809123 6.713614 6.052411 8.957760 7.721333 7.875071 6.392188 8.356702 9.710938 8.122182 10.875086 11.169452 10.070310 3.714812 5.924959 2.467533 7.530898 8.659852 9.145021 9.841831 9.076797 8.897153 5.988312 4.929875 1.745669 0.000000 C19H26N4O 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 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:15,16,23,24,11,12,13,14,18,19,22,9,6,10,7,21,20,8,17,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:50O1NNNNCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s2;s9;s7;s7;s8s11;s8s12;s6;s6;s1s2s3;s10;s10;s4s19;s5s18;s20s21;s3;s3;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s19;s22;s23;s23;s23;s24;s24;s24;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2409017 0.1806305 0.1220382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16699 LenP2D= 51190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.69D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1031.98972820309 -1031.96143323547 0.028294967623 -1032.29598521220 -0.334551976729 -1032.27297808244 0.023007129760 -1032.46122112869 -0.188243046251 -1032.50248319160 -0.041262062907 -1032.50393247908 -0.001449287482 -1032.50433390543 -0.000401426354 -1032.50434915511 -0.000015249675 -1032.50435628306 -0.000007127957 -1032.50425173518 0.000104547883 -1032.50425714967 -0.000005414493 -1032.50425531522 0.000001834452 -1032.50425745241 -0.000002137182 -1032.50425752066 -0.000000068250 -1032.50425752400 -0.000000003343 -1032.50425752420 -0.000000000205 -1032.50425752429 -0.000000000090 -1032.50425752427 0.000000000023 -1032.50425752 19 1.027209330345e+03 -6.517923058947e+03 2.401080382020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652388 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= 750000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.64D+02 7.16D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.25D+02 2.80D+00. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.58D-01 5.25D-02. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.22D-04 1.08D-03. 86 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.24D-08 1.00D-05. 7 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.32D-12 8.24D-08. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.29D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 696 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.431 -11.625 272.802 -13.452 18.099 206.817 398.310 -49.429 479.565 -39.434 67.323 434.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9619.500S 2017-09-14T01:08:02.000+02:00 -18.71279 -14.02050 -14.01856 -13.98948 -13.98601 -10.00678 -9.93921 -9.92906 -9.92669 -9.92077 -9.91811 -9.91498 -9.90507 -9.90261 -9.89913 -9.89879 -9.89796 -9.89754 -9.88723 -9.88116 -9.87944 -9.87168 -9.86795 -9.85864 -0.94170 -0.84965 -0.83638 -0.82313 -0.81299 -0.76931 -0.73080 -0.71709 -0.67500 -0.66716 -0.65473 -0.64756 -0.63100 -0.62735 -0.60986 -0.59242 -0.55877 -0.54870 -0.53209 -0.52374 -0.50586 -0.49233 -0.47718 -0.46870 -0.46085 -0.44156 -0.43078 -0.42285 -0.41185 -0.41159 -0.40476 -0.39710 -0.39426 -0.38681 -0.37591 -0.37038 -0.36863 -0.36417 -0.36121 -0.35481 -0.35136 -0.35059 -0.33988 -0.33450 -0.32931 -0.32649 -0.31943 -0.31825 -0.30956 -0.30467 -0.29630 -0.29219 -0.28875 -0.28279 -0.27774 -0.27739 -0.23681 -0.22246 -0.21989 -0.20176 -0.18556 -0.17352 -0.16076 -0.14219 -0.03416 -0.03138 -0.00595 0.00995 0.01733 0.07116 0.07556 0.07997 0.08629 0.09162 0.09381 0.10054 0.10748 0.10917 0.11360 0.11519 0.11579 0.12421 0.12746 0.12933 0.13543 0.13671 0.13871 0.15036 0.15271 0.15726 0.16704 0.16942 0.17093 0.17694 0.18111 0.18511 0.18920 0.19176 0.19326 0.19510 0.19698 0.20226 0.21029 0.21502 0.21927 0.22119 0.22696 0.22952 0.24038 0.25067 0.25111 0.25615 0.26042 0.26328 0.27550 0.27832 0.28463 0.28779 0.29140 0.29206 0.30482 0.30993 0.31238 0.31554 0.31623 0.32037 0.32584 0.33160 0.33606 0.34338 0.34632 0.34986 0.35646 0.37599 0.38165 0.38696 0.38953 0.39636 0.39898 0.40120 0.40222 0.40645 0.41464 0.41946 0.42541 0.42926 0.43570 0.43665 0.44448 0.44724 0.45111 0.45510 0.45945 0.46517 0.46799 0.47686 0.48431 0.49010 0.49536 0.50432 0.50645 0.52342 0.53357 0.54414 0.56631 0.56746 0.57307 0.57885 0.59590 0.60708 0.61036 0.62427 0.63306 0.64550 0.65728 0.66532 0.67649 0.69224 0.69771 0.70528 0.70632 0.71538 0.73360 0.74818 0.76280 0.78199 0.79028 0.79810 0.80198 0.83175 0.85708 0.86503 0.87897 0.88622 0.90568 0.91013 0.92381 0.92921 0.93035 0.93901 0.94762 0.95167 0.96048 0.98501 0.98888 0.99351 1.01654 1.03169 1.04545 1.05530 1.06068 1.07197 1.07384 1.08673 1.09247 1.10034 1.11150 1.11710 1.12639 1.13090 1.13221 1.13793 1.16009 1.17120 1.18286 1.19165 1.21275 1.21896 1.23859 1.24131 1.26416 1.28708 1.29427 1.32508 1.36115 1.38262 1.40227 1.45901 1.46794 1.47069 1.51838 1.52727 1.61409 1.74592 22.31913 22.35681 22.44373 22.53074 22.55242 22.57699 22.58413 22.59413 22.59836 22.60458 22.62794 22.66000 22.67214 22.69289 22.71457 22.73563 22.74617 22.79777 22.82255 31.50791 31.51854 31.52346 31.59111 41.59209 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 46 47 48 49 50 O N N 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 H H H H -0.310547 -0.254234 -0.150419 -0.724487 -0.723481 -0.239720 0.574759 0.449877 -0.592059 0.641975 -0.476602 -0.414298 -0.383803 -0.359091 -0.690333 -0.695736 0.223654 -0.661857 -0.702456 0.587618 0.596856 -0.665252 -0.614071 -0.632405 0.207109 0.204234 0.256510 0.228954 0.226884 0.227903 0.247228 0.210881 0.208775 0.229905 0.224807 0.211181 0.210972 0.277278 0.204528 0.201215 0.274505 0.214935 0.222905 0.219446 0.243398 0.259863 0.301339 0.297129 0.308898 0.295329 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 O N N N N C C C C C C C C C C C C C C C C C C C -0.310547 -0.254234 -0.150419 -0.126018 -0.119254 -0.032611 0.574759 0.449877 -0.131315 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