Gaussian 09 GINC-KIMIK2028 CBGUSER 000036133 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,17,18,16,15,6,12,8,11,5,13,14,9,7,4,10,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3CC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s2s4;s7;s9;s2;s3s13;s11;s12s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s8;s8;s11;s12;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8455.inp" -scrdir="/scratch/" chk=000036133.chk nprocshared=4 mem=7GB #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 000036133 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 16 14 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 10 10 13 30 14 17 18 5 7 10 21 6 22 23 8 24 25 9 11 9 26 27 12 15 28 16 29 14 31 32 33 34 16 35 36 19 37 38 20 39 40 41 42 43 44 45 46 1.2282 1.3843 1.4451 1.0159 1.4571 1.4643 1.4643 1.5337 1.5126 1.5018 1.0994 1.5254 1.0966 1.0983 1.5253 1.0968 1.096 1.4076 1.4056 1.5074 1.0966 1.0972 1.404 1.3945 1.0876 1.3942 1.0875 1.5216 1.0961 1.0924 1.0952 1.0985 1.391 1.086 1.086 1.5166 1.0946 1.0972 1.5167 1.0931 1.097 1.0946 1.0957 1.0964 1.0944 1.0956 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 14 14 17 5 5 5 7 7 10 4 4 4 6 6 22 5 5 5 8 8 24 4 4 9 6 6 6 9 9 26 7 7 8 1 1 2 7 7 15 9 9 16 2 2 2 14 14 31 3 3 3 13 13 33 11 11 16 12 12 15 3 3 3 19 19 37 3 3 3 20 20 39 17 17 17 41 41 42 18 18 18 44 44 45 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 30 30 17 18 18 7 10 21 10 21 21 6 22 23 22 23 23 8 24 25 24 25 25 9 11 11 9 26 27 26 27 27 8 12 12 2 4 4 15 28 28 16 29 29 14 31 32 31 32 32 13 33 34 33 34 34 16 35 35 15 36 36 19 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 123.1616 119.3854 117.4349 110.6468 110.6532 110.2438 113.6937 109.6385 107.0782 110.5668 107.1066 108.551 111.7736 111.1257 109.1189 109.5262 108.574 106.5519 110.6154 109.8879 109.9723 109.9852 109.5042 106.7996 121.7284 119.156 119.1085 113.1996 108.6277 109.3596 109.9323 108.051 107.5171 121.6437 119.4774 118.8076 125.8987 121.8477 112.2451 120.8344 120.1918 118.9738 120.7209 120.1997 119.0792 111.2298 108.8863 103.6926 111.0642 113.0039 108.6471 110.3366 111.6184 111.6345 106.0675 109.9983 106.9886 119.9344 119.9966 120.0689 119.9184 120.0147 120.0664 110.1411 110.946 112.1375 105.7528 109.8361 107.8063 110.1419 111.5463 112.2822 104.4853 110.1962 107.888 112.6789 112.0968 109.3574 109.2085 106.1358 107.0397 112.6158 112.0015 109.4874 109.0672 106.2356 107.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 13 13 30 30 10 10 10 30 30 30 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 7 10 10 10 21 21 21 5 5 10 10 21 21 5 5 7 7 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 11 11 4 4 9 9 6 6 26 26 27 27 7 7 8 8 7 7 28 28 9 9 29 29 2 2 2 31 31 31 32 32 32 11 11 35 35 3 3 3 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 1 4 1 4 14 31 32 14 31 32 13 33 34 13 33 34 19 37 38 19 37 38 20 39 40 20 39 40 6 22 23 6 22 23 6 22 23 9 11 9 11 9 11 1 2 1 2 1 2 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 8 12 8 12 15 28 15 28 7 12 7 12 7 12 16 29 16 29 16 35 16 35 15 36 15 36 3 33 34 3 33 34 3 33 34 12 36 12 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -0.0105 178.9383 -178.4209 0.5279 -90.0011 32.7112 148.2529 88.4384 -148.8494 -33.3077 -178.392 -60.7215 58.9672 59.1153 176.7857 -63.5255 57.2624 174.0074 -65.3807 179.9937 -63.2612 57.3506 -177.2656 -61.718 59.5255 60.0068 175.5544 -63.2021 42.4231 165.1193 -77.6755 -81.9047 40.7915 157.9967 160.5137 -76.7901 40.4151 -14.2442 166.7329 109.5814 -69.4415 -132.3184 48.6587 93.9472 -85.0504 -32.1817 148.8207 -149.3954 31.607 -60.1801 61.4482 178.7382 176.2164 -62.1552 55.1348 60.2373 -178.1344 -60.8444 48.237 170.6402 -72.2884 -73.3339 49.0693 166.1407 169.5958 -68.0011 49.0704 3.2473 -179.8596 -177.7294 -0.8363 179.3733 -0.6443 0.3245 -179.6931 -20.5133 162.5733 -142.1872 40.8995 100.7526 -76.1608 0.921 -178.9063 177.9025 -1.9248 0.1225 179.9893 -179.8602 0.0067 -0.4749 179.787 179.3543 -0.3838 178.7902 57.7501 -57.6153 57.3409 -63.6992 -179.0646 -65.054 173.9059 58.5405 -0.0505 179.6875 -179.9173 -0.1793 -76.5881 47.0881 165.633 163.4722 -72.8515 45.6933 47.3983 171.0745 -70.3806 -75.7573 47.6103 166.2927 164.3237 -72.3087 46.3737 48.662 172.0297 -69.2879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12695 LenP2D= 39603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.86D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00261 0.00296 0.00498 0.00582 0.00621 0.00727 0.00818 0.01047 0.01145 0.01281 0.01307 0.01339 0.01579 0.02061 0.02093 0.02097 0.02122 0.02172 0.02178 0.02188 0.02194 0.02984 0.03227 0.03786 0.04165 0.04353 0.04476 0.04558 0.04691 0.04941 0.05200 0.05255 0.05563 0.05575 0.05622 0.05629 0.05730 0.05757 0.05804 0.05857 0.05922 0.06031 0.06652 0.07642 0.08013 0.08185 0.09196 0.09535 0.09617 0.09669 0.09803 0.10093 0.12040 0.12720 0.13015 0.13080 0.13217 0.15713 0.15909 0.15994 0.15997 0.16001 0.16006 0.16014 0.16024 0.16044 0.16137 0.16215 0.16516 0.18021 0.19234 0.20209 0.21055 0.21600 0.22001 0.22566 0.22726 0.23126 0.23637 0.24503 0.24866 0.25622 0.26373 0.28653 0.28880 0.29275 0.29578 0.30501 0.30763 0.31188 0.31327 0.31849 0.33073 0.33766 0.33776 0.33895 0.33931 0.33971 0.34002 0.34050 0.34083 0.34100 0.34112 0.34136 0.34178 0.34204 0.34259 0.34300 0.34371 0.34441 0.34510 0.34727 0.35027 0.35089 0.35142 0.35198 0.35283 0.35488 0.37004 0.38606 0.39513 0.40205 0.41436 0.42680 0.44508 0.45056 0.45853 0.46600 0.46905 0.48644 0.87594 RFO step: Lambda=-7.94513490D-08. 1 2 3 0.00194002 0.00000202 0.00000000 0.00000071 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D117 D118 D119 D120 D121 D122 D123 D124 2.40233 2.61792 2.78923 1.92866 2.80239 2.80990 2.80718 2.93488 2.90457 2.92790 2.09749 2.91645 2.09067 2.09587 2.91412 2.08600 2.09098 2.68848 2.68151 2.88418 2.09177 2.09991 2.68209 2.66279 2.07479 2.66371 2.07436 2.93459 2.08282 2.08695 2.09639 2.09584 2.67397 2.07062 2.07091 2.91206 2.08868 2.11909 2.91392 2.09110 2.11866 2.08802 2.08801 2.09044 2.08723 2.08652 2.09031 2.11868 2.07893 2.08519 1.98067 1.99935 1.98601 1.96111 1.93548 1.88927 1.91846 1.88052 1.87594 1.94891 1.91321 1.89240 1.92691 1.90876 1.87169 1.92363 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-0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00002 -0.00009 0.00003 0.00000 -0.00011 -0.00005 -0.00009 -0.00020 0.00002 0.00002 0.00005 0.00005 -0.00050 -0.00046 -0.00048 -0.00067 -0.00063 -0.00066 -0.00071 -0.00067 -0.00070 -0.00128 -0.00103 -0.00125 -0.00107 -0.00083 -0.00104 -0.00094 -0.00070 -0.00091 2.40235 2.61781 2.78913 1.92867 2.80245 2.80990 2.80734 2.93498 2.90449 2.92786 2.09750 2.91645 2.09069 2.09587 2.91412 2.08600 2.09100 2.68850 2.68149 2.88417 2.09176 2.09993 2.68208 2.66281 2.07480 2.66373 2.07436 2.93461 2.08280 2.08695 2.09647 2.09585 2.67397 2.07062 2.07091 2.91205 2.08860 2.11909 2.91390 2.09109 2.11870 2.08802 2.08804 2.09044 2.08722 2.08654 2.09031 2.11879 2.07897 2.08508 1.98037 1.99901 1.98588 1.96113 1.93539 1.88919 1.91849 1.88057 1.87601 1.94898 1.91316 1.89237 1.92692 1.90877 1.87169 1.92363 1.89399 1.91949 1.92342 1.91602 1.88684 2.12547 2.07528 2.08238 1.97675 1.92485 1.90518 1.90923 1.89173 1.85161 2.12808 2.07189 2.08278 2.11903 2.15447 2.00967 2.12016 2.07989 2.08312 2.12367 2.07231 2.08720 1.96685 1.88893 1.90559 1.89324 1.91987 1.88748 1.93864 1.94162 1.92770 1.88297 1.90692 1.86380 2.08281 2.09896 2.10141 2.08543 2.09791 2.09985 1.97891 1.88172 1.93458 1.89683 1.90548 1.86220 1.97594 1.87439 1.95202 1.88952 1.90737 1.85964 1.96016 1.92470 1.91711 1.88962 1.87950 1.89088 1.95679 1.91931 1.92494 1.88554 1.87590 1.89980 0.02029 -3.11618 -3.09309 0.05362 -1.41676 0.67686 2.72758 1.69653 -2.49304 -0.44232 -1.87324 0.22461 2.29118 2.08945 -2.09589 -0.02932 1.10928 -3.07318 -1.04093 -2.84711 -0.74639 1.28586 -2.71578 -0.63100 1.40338 1.24950 -2.94891 -0.91453 0.79661 2.93768 -1.30754 -1.35823 0.78284 2.82081 2.87113 -1.27098 0.76699 -0.28585 2.86781 1.87840 -1.25113 -2.36543 0.78823 0.88924 -2.25759 -1.28990 1.84645 2.95108 -0.19575 -1.08353 1.02416 3.08484 3.06647 -1.10903 0.95165 1.01101 3.11869 -1.10381 0.82202 2.96819 -1.28725 -1.26793 0.87824 2.90598 2.93890 -1.19811 0.82963 0.05003 -3.12321 -3.10367 0.00627 3.12680 -0.00864 -0.00303 -3.13846 -0.32280 2.85064 -2.47758 0.69586 1.79406 -1.31569 -0.00421 3.13635 3.10657 -0.03606 -0.00248 3.14154 3.13295 -0.00622 -0.00126 3.13894 3.14137 -0.00161 3.04285 0.91055 -1.10945 0.95172 -1.18059 3.08261 -1.10953 3.04136 1.02136 0.00460 -3.13561 -3.13942 0.00356 -1.07135 1.03788 3.12067 3.11970 -1.05425 1.02854 1.09479 -3.07917 -0.99637 -1.13790 0.96018 3.05556 3.06921 -1.11590 0.97948 1.05033 -3.13477 -1.03939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.007685 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.889583e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 10 10 13 30 14 17 18 5 7 10 21 6 22 23 8 24 25 9 11 9 26 27 12 15 28 16 29 14 31 32 33 34 16 35 36 19 37 38 20 39 40 41 42 43 44 45 46 1.2713 1.3853 1.476 1.0206 1.483 1.4869 1.4855 1.5531 1.537 1.5494 1.1099 1.5433 1.1063 1.1091 1.5421 1.1039 1.1065 1.4227 1.419 1.5262 1.1069 1.1112 1.4193 1.4091 1.0979 1.4096 1.0977 1.5529 1.1022 1.1044 1.1094 1.1091 1.415 1.0957 1.0959 1.541 1.1053 1.1214 1.542 1.1066 1.1211 1.1049 1.1049 1.1062 1.1045 1.1041 1.1061 -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 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 10 10 13 14 14 17 5 5 5 7 7 10 4 4 4 6 6 22 5 5 5 8 8 24 4 4 9 6 6 6 9 9 26 7 7 8 1 1 2 7 7 15 9 9 16 2 2 2 14 14 31 3 3 3 13 13 33 11 11 16 12 12 15 3 3 3 19 19 37 3 3 3 20 20 39 17 17 17 41 41 42 18 18 18 44 44 45 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 30 30 17 18 18 7 10 21 10 21 21 6 22 23 22 23 23 8 24 25 24 25 25 9 11 11 9 26 27 26 27 27 8 12 12 2 4 4 15 28 28 16 29 29 14 31 32 31 32 32 13 33 34 33 34 34 16 35 35 15 36 36 19 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 121.3915 119.1142 119.4728 113.4842 114.5541 113.7899 112.3634 110.8948 108.2472 109.9198 107.7457 107.4833 111.6646 109.6191 108.4268 110.4037 109.3637 107.2399 110.2157 108.513 109.9795 110.2056 109.7818 108.1073 121.7807 118.9039 119.3118 113.2568 110.2844 109.1639 109.3901 108.3878 106.0894 121.93 118.7101 119.3357 121.4146 123.442 115.1426 121.4763 119.1665 119.3563 121.6777 118.7346 119.5877 112.6941 108.2306 109.1823 108.4663 110.0069 108.1418 111.0772 111.2478 110.455 107.8801 109.2588 106.785 119.3361 120.2624 120.4014 119.4869 120.2008 120.3123 113.3838 107.8079 110.8453 108.6778 109.1879 106.69 113.2005 107.4031 111.8376 108.275 109.2793 106.5519 112.3152 110.2757 109.8413 108.2633 107.6854 108.3414 112.1021 109.9683 110.2978 108.0296 107.486 108.8568 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 13 13 30 30 10 10 10 30 30 30 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 7 10 10 10 21 21 21 5 5 10 10 21 21 5 5 7 7 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 11 11 4 4 9 9 6 6 26 26 27 27 7 7 8 8 7 7 28 28 9 9 29 29 2 2 2 31 31 31 32 32 32 11 11 35 35 3 3 3 37 37 37 38 38 38 3 3 3 39 39 39 40 40 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 1 4 1 4 14 31 32 14 31 32 13 33 34 13 33 34 19 37 38 19 37 38 20 39 40 20 39 40 6 22 23 6 22 23 6 22 23 9 11 9 11 9 11 1 2 1 2 1 2 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 8 12 8 12 15 28 15 28 7 12 7 12 7 12 16 29 16 29 16 35 16 35 15 36 15 36 3 33 34 3 33 34 3 33 34 12 36 12 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 1.1293 -178.5587 -177.1738 3.1382 -81.1213 38.8266 156.3223 97.1758 -142.8763 -25.3806 -107.3885 12.8036 131.2102 119.608 -120.1999 -1.7932 63.6126 -176.0324 -59.6037 -163.0184 -42.6635 73.7652 -155.5128 -36.0487 80.5177 71.6275 -168.9084 -52.342 45.6459 168.3192 -74.911 -77.818 44.8553 161.6251 164.5063 -72.8205 43.9494 -16.3692 164.3188 107.6379 -71.6741 -135.5233 45.1646 50.8741 -129.445 -73.9825 105.6985 169.0147 -11.3044 -62.0919 58.6688 176.7347 175.6842 -63.5551 54.5108 57.9158 178.6765 -63.2576 47.0998 170.0628 -73.754 -72.6412 50.3218 166.505 168.3911 -68.6459 47.5373 2.8485 -178.9551 -177.8422 0.3543 179.1622 -0.4857 -0.1671 -179.8151 -18.4823 163.3322 -141.9382 39.8763 102.8093 -75.3762 -0.2407 179.7 178.0035 -2.0558 -0.1451 179.9954 179.5021 -0.3574 -0.0698 179.8505 179.9899 -0.0898 174.3394 52.1693 -63.5613 54.5276 -67.6425 176.6269 -63.5681 174.2618 58.5312 0.2621 -179.6581 -179.8786 0.2012 -61.3554 59.4924 178.8291 178.7841 -60.3681 58.9686 62.7675 -176.3847 -57.048 -65.1236 55.0736 175.1421 175.9141 -63.8887 56.1798 60.2336 -179.5692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,16,15,6,12,8,11,5,13,14,9,7,4,10,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3CC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s2s4;s7;s9;s2;s3s13;s11;s12s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s8;s8;s11;s12;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327813 0.000000 4.621142 3.724324 0.000000 2.389609 2.397032 5.908015 0.000000 3.238225 3.141173 6.178301 1.533675 0.000000 3.424204 4.169718 6.733000 2.532701 1.525391 0.000000 2.789592 3.645732 7.049709 1.512561 2.550370 2.891015 0.000000 4.011897 5.112134 7.969555 2.994699 2.508305 1.525256 2.545495 0.000000 3.536537 4.774349 7.928534 2.551141 2.894473 2.531780 1.407555 1.507353 0.000000 1.228185 1.384343 4.577044 1.501765 2.481051 3.197641 2.477721 3.934382 3.502704 0.000000 3.317501 4.109871 7.506285 2.516972 3.840778 4.287853 1.405603 3.822438 2.425250 3.113967 0.000000 4.519321 5.974872 9.081122 3.829935 4.291793 3.811140 2.428440 2.506573 1.403997 4.674332 2.782275 0.000000 2.902920 1.445087 2.445356 3.779396 4.442394 5.288228 4.902385 6.312025 5.990667 2.488621 5.222878 7.125416 0.000000 3.561766 2.448695 1.457146 4.536286 4.735697 5.377419 5.765893 6.634884 6.637822 3.306901 6.349622 7.858814 1.521629 0.000000 4.346325 5.457204 8.708096 3.808594 4.975944 5.141264 2.435065 4.311447 2.805269 4.388945 1.394463 2.411105 6.490379 7.610609 0.000000 4.858249 6.259899 9.428476 4.321149 5.156943 4.950074 2.809061 3.798068 2.432072 5.033957 2.411523 1.394204 7.339880 8.285283 1.391046 0.000000 5.583404 4.850334 1.464304 6.842387 6.830057 7.213986 8.021356 8.560215 8.743496 5.597151 8.640197 9.934426 3.752774 2.402536 9.834672 10.428103 0.000000 5.545967 4.193612 1.464289 6.560911 6.957638 7.741675 7.752420 8.948743 8.789193 5.306087 8.051849 9.940896 2.858021 2.402615 9.290564 10.164274 2.402530 0.000000 5.240740 5.070571 2.444083 6.664246 6.486709 6.553716 7.719310 7.883102 8.219769 5.467651 8.477904 9.368330 4.225462 2.835185 9.584846 9.990996 1.516580 3.747388 0.000000 6.741068 5.626693 2.444196 7.983846 8.411021 9.105913 9.101042 10.300996 10.119386 6.658993 9.325558 11.215423 4.227162 3.744072 10.499487 11.386551 2.859273 1.516717 4.246717 0.000000 3.208546 2.469187 6.170034 1.099421 2.133366 3.433069 2.115391 3.831985 3.296667 2.124759 2.694645 4.456694 3.894347 4.814253 4.036925 4.753590 7.190774 6.591380 7.222335 8.047525 0.000000 3.437707 2.831753 5.452151 2.183320 1.096564 2.155788 3.483963 3.456912 3.938798 2.603582 4.680388 5.342560 3.971654 4.006422 5.905576 6.180173 5.993325 6.216275 5.720269 7.677333 2.594203 0.000000 4.245383 3.916872 7.080259 2.159120 1.098291 2.144840 2.939004 2.732270 3.170379 3.398537 4.151353 4.466881 5.283188 5.623892 5.207914 5.336757 7.723390 7.747360 7.445433 9.234481 2.330779 1.759230 0.000000 2.805255 3.951290 6.082113 2.788590 2.160595 1.096833 3.153082 2.161713 2.895265 2.918213 4.442721 4.084630 4.847992 4.828787 5.286776 5.140568 6.522982 7.211907 5.746911 8.491075 3.824334 2.503298 3.057647 0.000000 4.377824 4.918204 7.166441 3.480953 2.161012 1.095956 3.937565 2.154936 3.460825 4.121050 5.342242 4.640934 5.970710 5.830526 6.164540 5.873826 7.455414 8.207066 6.711842 9.562738 4.259514 2.459245 2.482042 1.760406 0.000000 4.449278 5.874222 8.417855 3.924933 3.444835 2.144199 3.363531 1.096645 2.145184 4.632918 4.522745 2.683492 6.950622 7.163046 4.795453 4.046106 8.911320 9.508988 8.073215 10.791808 4.844590 4.274818 3.760070 2.408993 2.523291 0.000000 4.959056 5.752842 8.760433 3.518667 2.845413 2.154002 3.110761 1.097183 2.121522 4.695331 4.317272 2.890971 7.044471 7.373853 4.740846 4.163511 9.333086 9.670324 8.704010 11.072397 4.128740 3.798571 2.627667 3.054653 2.412899 1.769394 0.000000 3.409609 3.725127 7.110136 2.716301 4.202645 4.923447 2.167032 4.708013 3.415137 3.042844 1.087558 3.869721 4.738044 6.028355 2.143963 3.390096 8.350198 7.481070 8.374576 8.730732 2.574927 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6.241158 6.433015 7.095676 6.226982 8.536969 2.590482 0.000000 4.100436 4.403508 7.596391 2.175093 1.109087 2.178754 2.922556 2.748303 3.152718 3.482287 4.133694 4.458853 5.767588 6.166354 5.201771 5.335621 8.008661 8.574331 7.673266 9.981423 2.385181 1.783637 0.000000 2.372316 4.246920 6.534119 2.773927 2.163843 1.103864 3.165425 2.184589 2.924593 2.880495 4.473870 4.138601 5.106623 5.432614 5.350840 5.210892 6.426530 7.831235 5.642224 9.060784 3.824668 2.529895 3.081405 0.000000 3.977953 5.447379 7.859049 3.519301 2.184754 1.106500 3.981947 2.181133 3.501006 4.162747 5.400568 4.702964 6.481787 6.649634 6.246656 5.953624 7.792210 9.023339 7.188274 10.369271 4.329342 2.495453 2.537143 1.789438 0.000000 4.394607 6.010847 8.770672 3.976048 3.490700 2.187882 3.396399 1.106915 2.162510 4.665545 4.565728 2.709539 7.034450 7.669821 4.854155 4.089577 8.692675 10.111728 7.717876 11.271926 4.932241 4.345979 3.800930 2.469897 2.581911 0.000000 4.934381 6.005715 9.175124 3.597262 2.881504 2.176674 3.169720 1.111226 2.152728 4.776990 4.385127 2.932555 7.269335 7.891924 4.819928 4.225630 9.322906 10.383062 8.577443 11.663799 4.263420 3.842693 2.657353 3.086284 2.432033 1.772530 0.000000 4.055194 3.075277 6.680937 2.724603 4.216936 4.961911 2.176592 4.751705 3.444157 3.096591 1.097933 3.897112 4.178487 5.546095 2.169764 3.430872 7.489206 7.685871 6.986059 8.652699 2.552168 4.877342 4.504377 5.040867 6.017442 5.514966 5.262258 0.000000 5.623544 6.690724 9.874144 4.754458 4.940106 4.199361 3.435795 2.720082 2.171948 5.592235 3.896890 1.097702 7.765282 8.790822 3.433959 2.172514 10.007941 11.212695 8.957301 12.243737 5.467396 5.999565 5.024134 4.499857 4.858785 2.511776 2.949627 4.994807 0.000000 3.221663 1.020605 4.441848 2.591803 3.816769 4.971332 3.529843 5.594485 4.892343 2.082466 3.524679 5.915242 2.168536 3.130893 4.859097 5.916655 5.468674 5.239863 5.470506 6.424414 2.153060 3.792707 4.357848 4.864035 5.844621 6.445538 6.180014 2.800743 6.935669 0.000000 2.559339 2.100296 2.694362 4.133949 5.170542 5.623126 4.712421 6.312829 5.714371 2.651288 4.748369 6.560862 1.102179 2.170401 5.752578 6.589821 3.282706 4.012963 2.843878 4.833872 4.466444 5.071387 6.121456 4.929791 6.498539 6.755509 7.249728 4.329356 7.438776 2.960541 0.000000 3.846512 2.114089 2.790138 4.564843 5.740764 6.581499 5.279961 7.269270 6.535047 3.361797 5.056147 7.395551 1.104364 2.191960 6.141920 7.240537 4.010979 3.548440 4.178240 4.382803 4.452330 5.568539 6.501742 6.111439 7.456750 7.904222 8.059975 4.287895 8.388931 2.383930 1.786734 0.000000 2.789218 2.696608 2.149944 4.304306 4.665388 5.250336 5.494619 6.452539 6.387720 2.972484 6.047861 7.579188 2.167973 1.109363 7.300314 7.988390 2.513378 3.249866 2.863592 4.602794 4.585437 4.040011 5.613241 4.621082 5.782737 6.977050 7.256233 5.712706 8.358785 3.441347 2.529291 3.087207 0.000000 4.068228 2.805711 2.139805 4.848573 5.425492 6.378619 6.101379 7.502906 7.239839 3.721280 6.393712 8.411862 2.185807 1.109072 7.701902 8.625505 3.297541 2.507612 4.112686 3.975891 4.715628 4.786067 6.172281 5.957002 6.955207 8.192867 8.189924 5.780307 9.312508 3.080168 3.085060 2.512557 1.780825 0.000000 5.807237 5.399562 8.716299 4.723969 5.993948 6.278013 3.457297 5.472410 3.947204 5.191801 2.177692 3.436729 6.287456 7.754225 1.095723 2.184505 9.375172 9.808399 8.595267 10.589069 4.793950 6.880778 6.157813 6.375883 7.321824 5.929684 5.891073 2.499570 4.344135 5.266511 6.125747 6.328462 7.895300 8.135712 0.000000 6.429491 6.852360 10.128254 5.475463 6.267390 5.989862 3.939205 4.720155 3.459375 6.154276 3.434473 2.177600 7.817234 9.141074 2.183682 1.095879 10.490009 11.391981 9.467435 12.243812 5.899329 7.315416 6.360115 6.165669 6.873503 4.792917 5.013425 4.340529 2.502844 6.932069 7.478544 8.139216 9.004435 9.647183 2.522604 0.000000 5.541942 5.646965 2.106624 7.610242 8.093559 8.361002 8.499036 9.445566 9.299315 6.096998 8.792205 10.259957 4.346728 3.413165 9.808503 10.502118 1.105284 2.593838 2.165000 2.693570 7.957845 7.535333 9.111800 7.479178 8.863982 9.707674 10.396571 8.398629 10.975439 6.407079 4.108305 4.696983 3.587028 4.116377 10.206697 11.369239 0.000000 4.638758 4.997227 2.157576 6.619585 6.824982 7.095092 7.690157 8.341036 8.417120 5.221319 8.233840 9.529258 4.023198 2.764223 9.371249 9.970446 1.121375 2.885406 2.183584 3.763762 7.004781 6.134999 7.820605 6.274140 7.459123 8.647302 9.218118 7.936514 10.200890 5.775358 3.977464 4.688758 2.439042 3.386825 9.928473 10.918505 1.786351 0.000000 5.881967 4.553352 2.101062 6.869618 7.582496 8.485837 7.975161 9.553776 9.165685 5.646665 8.025674 10.224388 3.449781 2.559163 9.223365 10.262734 3.409416 1.106562 4.626825 2.161549 6.682070 6.971802 8.328817 7.971817 9.087689 10.189013 10.293115 7.273938 11.158653 4.745682 4.110657 3.175900 3.486135 2.187128 9.469626 11.214568 3.653986 3.777821 0.000000 6.146778 5.416490 2.168567 7.495177 7.914736 8.634978 8.700184 9.869287 9.731045 6.207109 8.992225 10.873283 4.327482 2.963814 10.221693 11.105622 2.732362 1.121147 4.239217 2.185468 7.484890 7.152677 8.735410 8.025830 9.071520 10.403768 10.633820 8.392302 11.709531 5.813488 4.785755 4.444179 3.428876 2.801131 10.603671 12.084260 2.811072 2.688824 1.785585 0.000000 2.695069 3.777159 2.841832 5.088136 5.526010 5.511059 5.781083 6.465238 6.368963 3.616342 6.277175 7.307784 3.025978 2.797133 7.235047 7.706199 2.211010 4.284262 1.104931 5.086980 5.736748 5.215790 6.618755 4.544891 6.110654 6.644367 7.474333 6.175127 7.945628 4.772269 2.385618 3.928258 2.345893 3.864449 7.819496 8.583155 3.104552 2.569128 4.886534 4.654395 0.000000 4.106152 4.641476 2.796629 6.366654 7.068281 7.106437 6.873874 7.886924 7.551412 4.839495 7.051239 8.298469 3.480534 3.449354 7.855688 8.446649 2.185321 4.070799 1.104929 4.326945 6.906607 6.834252 8.137847 6.143247 7.796908 8.025905 8.932562 6.812944 8.978334 5.554564 2.655314 3.969799 3.534299 4.518492 8.233007 9.215403 2.507209 3.105200 4.775914 4.694717 1.790794 0.000000 4.414580 5.506754 3.473932 6.850437 7.175522 7.000165 7.493593 7.959232 7.964134 5.398378 7.972170 8.820237 4.556223 4.059148 8.833140 9.229031 2.180724 4.647151 1.106213 5.050113 7.515947 6.799323 8.275670 5.967584 7.467916 7.982457 8.986972 7.884804 9.360038 6.477969 3.885513 5.282976 3.696953 5.066715 9.375707 10.030848 2.492108 2.495364 5.532137 4.874389 1.785278 1.792716 0.000000 7.122395 6.597098 2.863845 8.867201 9.512137 10.018347 9.791019 11.081671 10.776107 7.395065 9.874815 11.717861 5.187522 4.308851 10.901487 11.786039 2.925546 2.208911 4.115072 1.104513 8.989321 8.926249 10.445619 9.231236 10.576885 11.459439 11.988785 9.279153 12.535634 7.128763 5.202962 5.097637 4.896056 4.630408 11.139566 12.642509 2.131598 3.510547 3.099579 2.551510 4.989800 4.101904 4.570552 0.000000 6.817546 5.840805 2.754995 8.272684 9.164916 9.812962 9.077885 10.722559 10.190366 6.857340 8.932088 11.040013 4.412997 3.978988 9.899960 10.920121 3.509768 2.181665 4.445508 1.104136 8.265754 8.712659 10.037490 9.105981 10.514766 11.183956 11.609724 8.214612 11.942782 6.226787 4.515216 3.980395 4.871168 4.237613 9.998718 11.739207 3.121027 4.350459 2.521132 3.103834 5.133343 4.126468 5.204034 1.787170 0.000000 7.828308 6.794788 3.473910 9.168125 9.880875 10.628539 10.174221 11.697886 11.307925 7.821236 10.153553 12.286647 5.481247 4.631575 11.240231 12.267717 4.143545 2.187384 5.453926 1.106147 9.072520 9.260267 10.697746 9.978601 11.207798 12.218043 12.518160 9.409175 13.189575 7.086488 5.804171 5.128824 5.429227 4.555712 11.398940 13.151797 3.664573 4.610035 2.476299 2.520488 6.138861 5.432744 6.092255 1.782615 1.797821 0.000000 0.7082603 0.1351838 0.1276985 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= 241 241 241 241 241 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12700 LenP2D= 39596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.04D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -846.508422547197 -846.519129491126 -0.010706943929 -846.806174156589 -0.287044665462 -845.882807225098 0.923366931491 -846.883493024614 -1.000685799516 -846.971700791022 -0.088207766407 -846.973571518704 -0.001870727683 -846.973730559255 -0.000159040551 -846.973787335203 -0.000056775948 -846.973790778775 -0.000003443572 -846.973756745833 0.000034032942 -846.973757057954 -0.000000312121 -846.973757034850 0.000000023105 -846.973757250734 -0.000000215884 -846.973757276501 -0.000000025767 -846.973757276795 -0.000000000294 -846.973757276819 -0.000000000024 -846.973757276836 -0.000000000017 -846.973757277 18 8.439075362265e+02 -5.081305873889e+03 1.835082037403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.07732407e-01 -2.88966273e-01 -1.65715785e+00 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 8 7 7 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 -0.012347020 0.000897566 0.053854973 0.008239442 -0.001753391 0.003806904 -0.001306755 0.002322202 -0.000437929 0.013397449 0.001855848 -0.013466147 0.002380475 -0.008472293 -0.003233811 -0.002062344 -0.002845799 0.001552235 -0.000037809 -0.001869711 -0.000989696 -0.003289062 -0.001899793 0.003028957 0.001480490 -0.004962057 -0.001176607 -0.001898693 0.002942393 -0.042611179 -0.002896160 0.001454784 -0.002592217 0.002620100 -0.001305837 0.002016818 0.004980613 0.005917020 -0.007203588 0.008500132 0.007125482 0.007964566 -0.002638557 0.013627855 -0.001666293 0.012268388 -0.001906061 0.006607357 0.003522960 -0.003442125 0.019606202 -0.007681275 0.013465931 0.014462954 -0.001879762 -0.016486107 0.004152532 -0.015632673 0.006279901 -0.004849047 -0.001341414 0.004416746 -0.005564827 -0.006835092 0.000670289 -0.002328471 0.004265448 -0.000655611 -0.005445847 -0.003198082 0.002108053 0.005265617 -0.000919455 -0.006761237 -0.002287791 0.004813418 -0.002992885 0.004267678 0.004977763 -0.004851962 -0.005259393 -0.005464637 0.003585070 -0.002769740 0.002677431 -0.005998317 0.002163029 0.003686534 -0.000491880 -0.003078611 -0.001515884 0.000227480 0.005601510 -0.009337627 0.005967365 -0.000577486 -0.000372017 -0.002680952 0.004725272 -0.000946797 -0.006444453 -0.014939552 0.001224353 0.006740734 0.000749426 0.005826350 0.001935742 0.003494011 -0.004832485 0.006610431 -0.000823132 -0.004661578 -0.005767002 -0.013538615 0.009055219 0.001611282 -0.001259381 -0.001981720 -0.005657649 -0.014438232 0.005770422 -0.002708883 -0.001217250 0.002536574 0.004610939 0.002403032 -0.004092606 -0.005460521 0.002495319 -0.004859935 -0.003892179 0.001706410 0.003171659 -0.000762381 0.004945258 -0.003365780 0.005695974 -0.003115220 0.053854973 0.008347893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.997993088469 -846.998038799719 -0.000045711251 -846.998037263821 0.000001535898 -846.997999432706 0.000037831115 -846.997999778239 -0.000000345533 -846.997999781430 -0.000000003191 -846.998000115385 -0.000000333956 -846.998000158651 -0.000000043266 -846.998000160119 -0.000000001468 -846.998000160341 -0.000000000222 -846.998000160378 -0.000000000038 -846.998000160 11 8.425502949418e+02 -5.052956189813e+03 1.821875358957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.726492 -14.026110 -13.978658 -9.994331 -9.924008 -9.917681 -9.915932 -9.913625 -9.909264 -9.908209 -9.906164 -9.898702 -9.898436 -9.898205 -9.895048 -9.894168 -9.890386 -9.879005 -9.878691 -9.865392 -0.939791 -0.841064 -0.823951 -0.780818 -0.732677 -0.701230 -0.682581 -0.673840 -0.662801 -0.648039 -0.630896 -0.584406 -0.559780 -0.551375 -0.542533 -0.535668 -0.527695 -0.498933 -0.492758 -0.454554 -0.438120 -0.431260 -0.425084 -0.415057 -0.409087 -0.402517 -0.392233 -0.383491 -0.379864 -0.377343 -0.366013 -0.360072 -0.355995 -0.348251 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57.408860 57.409727 57.404812 57.405673 57.386486 57.382639 57.382306 57.401963 57.382231 57.390820 57.390624 57.385784 80.072753 80.072208 105.842862 8.425502949418D+02 PT10221.900S Fri May 5 06:23:17 2017 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 O N N 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 -0.205618 -0.360487 -0.038916 -0.412658 -0.457795 -0.444144 0.335561 -0.555247 0.272580 0.199354 -0.393908 -0.395768 -0.451954 -0.321142 -0.259512 -0.252610 -0.325736 -0.316125 -0.745661 -0.746886 0.228749 0.214717 0.217267 0.246297 0.207091 0.226803 0.223664 0.234778 0.236844 0.302156 0.263473 0.222147 0.266137 0.162173 0.227766 0.228034 0.230884 0.178858 0.218166 0.178401 0.222569 0.243336 0.217911 0.223436 0.239976 0.215040 0.00000 -9.91768 -9.91593 -9.91363 -9.90926 -9.90821 -9.90616 -9.89870 -9.89844 -9.89820 -9.89505 -9.89417 -9.89039 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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 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0.61032 0.84054 0.90816 0.86681 0.07280 0.15663 0.14489 1.17424 0.81432 0.72411 0.69816 0.90642 0.91950 0.88530 0.18547 0.21790 0.17753 1.17426 0.81434 0.72704 0.67519 0.89582 0.90522 0.90266 0.17775 0.21251 0.18999 0.51634 0.27114 0.51416 0.27388 0.51392 0.27796 0.50780 0.22012 0.51527 0.28583 0.51323 0.26120 0.51128 0.27245 0.51763 0.26134 0.51658 0.25254 0.49860 0.21039 0.51051 0.21976 0.51471 0.26332 0.51362 0.24085 0.51656 0.28718 0.51649 0.25942 0.51644 0.25850 0.51893 0.27918 0.51209 0.30659 0.51799 0.28038 0.51227 0.30787 0.50855 0.22635 0.50949 0.27693 0.50970 0.28810 0.51257 0.27601 0.50868 0.26620 0.50961 0.28436 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 O N N 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 -0.268846 -0.356031 -0.091404 -0.391089 -0.451749 -0.439617 0.337251 -0.548095 0.283377 0.240636 -0.394236 -0.383454 -0.406875 -0.358684 -0.251145 -0.250669 -0.326276 -0.324496 -0.702941 -0.674784 0.212528 0.211960 0.208122 0.272082 0.198903 0.225562 0.216269 0.221032 0.230877 0.291015 0.269724 0.221974 0.245532 0.196255 0.224089 0.225058 0.201890 0.181321 0.201623 0.179863 0.265102 0.213582 0.202200 0.211423 0.225114 0.206027 0.00000 -1.86347524e-01 5.50629112e-01 -1.19780224e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4736 1.3996 -3.0445 3.3841 -114.3685 -116.6290 -119.3012 -2.6200 5.3739 -1.2599 2.3978 0.1373 -2.5350 -2.6200 5.3739 -1.2599 67.4214 52.2301 8.4038 44.9787 -2.9448 24.7280 28.0430 17.6862 1.7062 13.9600 -9460.4071 -1455.5594 -877.0676 328.4957 173.0432 362.7126 -51.7258 -28.1158 -67.5262 -1815.5872 -1720.7081 -380.7084 -28.1825 20.2795 113.1446 0 -846.9980002 9.388E-9 1.817E-5 1.7826711,0.1020466,-1.8847177,-1.9479061,3.9953768,-0.9367106 C01 [X(C17H26N2O1)] -0.1863475 0.5506291 -1.1978022 @ -0.000012004 0.000001385 -0.000000239 -0.000062803 -0.000120194 -0.000016102 0.000032878 -0.000031277 0.000052153 0.000009014 0.000025420 0.000015454 0.000010153 -0.000019677 0.000000930 -0.000004545 0.000005974 -0.000003739 -0.000018332 0.000011963 -0.000013287 -0.000008867 0.000001034 0.000006650 -0.000000062 -0.000006774 0.000015242 0.000005280 0.000055828 0.000004320 -0.000005097 -0.000027158 -0.000013087 -0.000001894 -0.000014727 -0.000003457 0.000050656 0.000018614 0.000005243 -0.000016199 0.000020987 -0.000012483 0.000005960 0.000002248 0.000009622 0.000003411 0.000005772 0.000000371 -0.000025765 0.000036813 -0.000030679 -0.000015448 -0.000010211 0.000004660 0.000000319 -0.000007460 0.000012222 0.000019314 -0.000007018 -0.000011901 0.000003485 -0.000001139 -0.000004462 -0.000009393 0.000001195 0.000000816 -0.000005019 0.000000425 -0.000000625 0.000007506 -0.000003940 0.000006604 0.000006358 -0.000008039 -0.000004545 -0.000001289 -0.000000664 -0.000000691 0.000000999 -0.000005963 -0.000005636 0.000003703 0.000008580 -0.000001168 -0.000000957 -0.000001881 0.000001765 0.000011067 0.000038631 0.000031690 0.000011220 0.000000159 -0.000001879 -0.000014023 0.000003965 -0.000005443 -0.000009741 -0.000010866 0.000011968 0.000007772 -0.000001733 -0.000017331 -0.000000831 0.000000134 -0.000000317 -0.000000042 -0.000002104 0.000003113 0.000020299 -0.000011001 -0.000001264 0.000015592 -0.000002565 0.000012600 -0.000001129 0.000012576 0.000003608 0.000003030 0.000000828 -0.000017288 0.000000738 0.000000758 -0.000025952 0.000001687 0.000006729 -0.000001285 -0.000001129 0.000005239 -0.000000216 -0.000010291 0.000013142 -0.000001023 -0.000006392 0.000013146 -0.000000518 0.000000813 0.000002846 -0.000004414 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,16,15,6,12,8,11,5,13,14,9,7,4,10,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3CC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s2s4;s7;s9;s2;s3s13;s11;s12s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s8;s8;s11;s12;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000036133 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:19,20,17,18,16,15,6,12,8,11,5,13,14,9,7,4,10,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3CC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s2s4;s7;s9;s2;s3s13;s11;s12s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s8;s8;s11;s12;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9752.inp" -scrdir="/scratch/" chk=000036133-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 000036133 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 16 14 14 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 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 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 (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| 0.000425 0.000082 0.064866 0.022823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.5325179374 252 584 252 75 75 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 46 46 46 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,16,15,6,12,8,11,5,13,14,9,7,4,10,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3CC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s2s4;s7;s9;s2;s3s13;s11;s12s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s8;s8;s11;s12;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317577 0.000000 4.389344 3.817314 0.000000 2.487489 2.478640 6.013579 0.000000 3.024846 3.638169 6.665695 1.553069 0.000000 3.127084 4.558883 7.244982 2.561949 1.543320 0.000000 3.171843 3.424325 7.005655 1.537031 2.567291 2.925471 0.000000 3.971963 5.275954 8.304856 3.040103 2.530744 1.542086 2.578806 0.000000 3.794398 4.668443 8.009608 2.586472 2.910450 2.562441 1.422683 1.526244 0.000000 1.271258 1.385342 4.559459 1.549378 2.555196 3.230180 2.527008 3.974653 3.545671 0.000000 3.940928 3.599645 7.212910 2.546447 3.867688 4.337439 1.418996 3.868476 2.452391 3.177088 0.000000 4.902699 5.722443 9.035751 3.873038 4.322461 3.861154 2.445079 2.542908 1.419300 4.716824 2.799192 0.000000 2.822307 1.475999 2.503417 3.872707 4.907446 5.643647 4.706816 6.438310 5.862924 2.495578 4.756957 6.828824 0.000000 3.351239 2.521661 1.482959 4.641033 5.281837 6.013793 5.756622 7.092035 6.811713 3.278688 6.061495 7.925324 1.552920 0.000000 5.026321 4.902676 8.345003 3.858095 5.021127 5.213987 2.467212 4.376757 2.851505 4.458009 1.409090 2.439808 5.918643 7.297886 0.000000 5.435098 5.832906 9.196495 4.379628 5.204457 5.019905 2.843363 3.853786 2.470327 5.099135 2.437514 1.409575 6.865886 8.149167 1.415001 0.000000 4.495949 4.670188 1.486933 6.541509 6.990344 7.281709 7.476249 8.390510 8.274440 5.044233 7.845881 9.286860 3.475406 2.483456 8.912890 9.585238 0.000000 5.749031 4.839607 1.485494 7.106822 7.731613 8.462109 8.191331 9.576497 9.278816 5.756869 8.336364 10.336464 3.595658 2.497343 9.505932 10.450137 2.489914 0.000000 3.765565 4.524482 2.530703 6.103369 6.590361 6.612617 6.792723 7.563004 7.424205 4.590954 7.176209 8.312463 3.480174 3.061680 8.098823 8.628107 1.540994 3.847553 0.000000 6.880993 6.016219 2.527678 8.378562 9.108659 9.763508 9.328831 10.801501 10.412692 6.967235 9.335287 11.366135 4.634141 3.827191 10.395555 11.369993 3.145673 1.541980 4.379393 0.000000 3.335418 2.489511 6.167391 1.109944 2.173365 3.490715 2.152765 3.918786 3.360538 2.160059 2.714512 4.525672 3.963506 4.738858 4.080860 4.824712 6.911202 7.086273 6.675241 8.380619 0.000000 3.067637 3.574734 6.128612 2.188567 1.106334 2.190054 3.507773 3.496106 3.971192 2.679317 4.711218 5.389939 4.689466 4.744853 5.957951 6.241157 6.433015 7.095676 6.226982 8.536969 2.590482 0.000000 4.100436 4.403508 7.596390 2.175093 1.109086 2.178754 2.922556 2.748302 3.152718 3.482287 4.133694 4.458853 5.767588 6.166353 5.201771 5.335622 8.008661 8.574331 7.673265 9.981423 2.385181 1.783637 0.000000 2.372316 4.246920 6.534118 2.773927 2.163844 1.103864 3.165426 2.184589 2.924594 2.880496 4.473870 4.138602 5.106622 5.432614 5.350841 5.210892 6.426530 7.831235 5.642224 9.060784 3.824668 2.529895 3.081405 0.000000 3.977954 5.447380 7.859049 3.519301 2.184755 1.106501 3.981947 2.181133 3.501007 4.162747 5.400569 4.702965 6.481787 6.649634 6.246657 5.953625 7.792211 9.023339 7.188274 10.369272 4.329342 2.495453 2.537143 1.789438 0.000000 4.394607 6.010848 8.770671 3.976048 3.490700 2.187882 3.396399 1.106915 2.162510 4.665545 4.565727 2.709539 7.034449 7.669821 4.854155 4.089577 8.692675 10.111727 7.717876 11.271926 4.932240 4.345978 3.800930 2.469897 2.581911 0.000000 4.934381 6.005715 9.175124 3.597262 2.881504 2.176674 3.169719 1.111226 2.152728 4.776990 4.385127 2.932555 7.269335 7.891923 4.819927 4.225630 9.322906 10.383062 8.577443 11.663799 4.263419 3.842693 2.657353 3.086284 2.432033 1.772529 0.000000 4.055194 3.075276 6.680936 2.724604 4.216936 4.961911 2.176592 4.751705 3.444158 3.096590 1.097933 3.897113 4.178486 5.546094 2.169764 3.430872 7.489206 7.685871 6.986059 8.652698 2.552167 4.877341 4.504377 5.040867 6.017443 5.514966 5.262258 0.000000 5.623544 6.690724 9.874143 4.754459 4.940106 4.199361 3.435795 2.720082 2.171947 5.592235 3.896890 1.097702 7.765281 8.790821 3.433959 2.172515 10.007941 11.212695 8.957300 12.243737 5.467395 5.999565 5.024134 4.499857 4.858785 2.511776 2.949627 4.994807 0.000000 3.221663 1.020605 4.441848 2.591804 3.816769 4.971332 3.529844 5.594485 4.892344 2.082466 3.524680 5.915243 2.168535 3.130892 4.859098 5.916655 5.468674 5.239863 5.470506 6.424414 2.153061 3.792706 4.357848 4.864035 5.844621 6.445538 6.180014 2.800743 6.935669 0.000000 2.559338 2.100296 2.694362 4.133949 5.170542 5.623125 4.712421 6.312829 5.714371 2.651288 4.748369 6.560862 1.102179 2.170401 5.752578 6.589820 3.282706 4.012964 2.843878 4.833872 4.466443 5.071386 6.121456 4.929791 6.498539 6.755508 7.249728 4.329355 7.438775 2.960541 0.000000 3.846511 2.114089 2.790138 4.564843 5.740764 6.581498 5.279961 7.269270 6.535047 3.361796 5.056147 7.395551 1.104364 2.191960 6.141919 7.240536 4.010979 3.548441 4.178240 4.382803 4.452330 5.568538 6.501741 6.111439 7.456750 7.904221 8.059974 4.287895 8.388930 2.383930 1.786734 0.000000 2.789218 2.696609 2.149943 4.304306 4.665388 5.250336 5.494620 6.452539 6.387720 2.972485 6.047862 7.579189 2.167973 1.109363 7.300314 7.988390 2.513378 3.249866 2.863591 4.602793 4.585438 4.040011 5.613242 4.621082 5.782738 6.977051 7.256234 5.712706 8.358786 3.441347 2.529291 3.087207 0.000000 4.068228 2.805711 2.139804 4.848573 5.425492 6.378619 6.101379 7.502906 7.239840 3.721280 6.393713 8.411863 2.185808 1.109071 7.701903 8.625506 3.297541 2.507611 4.112685 3.975891 4.715628 4.786068 6.172281 5.957003 6.955207 8.192867 8.189924 5.780307 9.312508 3.080168 3.085061 2.512557 1.780825 0.000000 5.807237 5.399562 8.716299 4.723969 5.993948 6.278013 3.457297 5.472410 3.947204 5.191800 2.177692 3.436729 6.287455 7.754225 1.095723 2.184505 9.375172 9.808399 8.595267 10.589069 4.793950 6.880778 6.157813 6.375883 7.321824 5.929683 5.891073 2.499570 4.344135 5.266511 6.125746 6.328461 7.895300 8.135712 0.000000 6.429491 6.852360 10.128254 5.475463 6.267390 5.989862 3.939204 4.720155 3.459374 6.154276 3.434472 2.177600 7.817234 9.141074 2.183681 1.095878 10.490009 11.391981 9.467435 12.243811 5.899328 7.315415 6.360115 6.165669 6.873503 4.792917 5.013424 4.340529 2.502844 6.932070 7.478543 8.139215 9.004435 9.647183 2.522604 0.000000 5.541942 5.646965 2.106624 7.610242 8.093560 8.361001 8.499036 9.445566 9.299315 6.096998 8.792206 10.259957 4.346728 3.413165 9.808503 10.502118 1.105283 2.593838 2.165000 2.693570 7.957845 7.535332 9.111800 7.479177 8.863982 9.707673 10.396571 8.398629 10.975439 6.407079 4.108306 4.696983 3.587027 4.116377 10.206697 11.369238 0.000000 4.638758 4.997228 2.157577 6.619585 6.824983 7.095092 7.690158 8.341035 8.417121 5.221319 8.233841 9.529259 4.023198 2.764224 9.371250 9.970446 1.121375 2.885407 2.183584 3.763763 7.004781 6.135000 7.820605 6.274139 7.459124 8.647302 9.218118 7.936514 10.200890 5.775358 3.977464 4.688758 2.439042 3.386825 9.928473 10.918505 1.786351 0.000000 5.881966 4.553351 2.101062 6.869617 7.582495 8.485836 7.975161 9.553775 9.165685 5.646665 8.025674 10.224388 3.449781 2.559162 9.223365 10.262733 3.409416 1.106562 4.626824 2.161550 6.682070 6.971801 8.328817 7.971817 9.087689 10.189012 10.293114 7.273937 11.158653 4.745681 4.110657 3.175900 3.486134 2.187127 9.469626 11.214567 3.653986 3.777822 0.000000 6.146778 5.416490 2.168567 7.495177 7.914736 8.634977 8.700184 9.869287 9.731046 6.207108 8.992226 10.873284 4.327483 2.963814 10.221694 11.105621 2.732361 1.121147 4.239217 2.185468 7.484890 7.152677 8.735410 8.025829 9.071519 10.403767 10.633819 8.392301 11.709531 5.813487 4.785755 4.444179 3.428876 2.801130 10.603671 12.084260 2.811072 2.688824 1.785585 0.000000 2.695068 3.777159 2.841832 5.088136 5.526010 5.511058 5.781084 6.465237 6.368963 3.616342 6.277175 7.307784 3.025978 2.797134 7.235047 7.706198 2.211010 4.284262 1.104931 5.086981 5.736748 5.215790 6.618755 4.544890 6.110654 6.644367 7.474332 6.175126 7.945627 4.772269 2.385619 3.928258 2.345893 3.864449 7.819495 8.583154 3.104553 2.569128 4.886534 4.654395 0.000000 4.106152 4.641476 2.796629 6.366654 7.068282 7.106437 6.873875 7.886924 7.551413 4.839495 7.051239 8.298470 3.480534 3.449354 7.855689 8.446649 2.185321 4.070799 1.104929 4.326944 6.906608 6.834252 8.137847 6.143247 7.796909 8.025905 8.932562 6.812944 8.978334 5.554564 2.655315 3.969798 3.534298 4.518491 8.233007 9.215403 2.507209 3.105200 4.775914 4.694717 1.790795 0.000000 4.414580 5.506754 3.473932 6.850437 7.175523 7.000165 7.493594 7.959232 7.964135 5.398378 7.972170 8.820237 4.556223 4.059148 8.833140 9.229031 2.180724 4.647151 1.106213 5.050113 7.515947 6.799323 8.275670 5.967584 7.467917 7.982458 8.986972 7.884804 9.360038 6.477969 3.885513 5.282975 3.696953 5.066715 9.375707 10.030848 2.492108 2.495364 5.532136 4.874389 1.785278 1.792716 0.000000 7.122395 6.597098 2.863846 8.867202 9.512138 10.018347 9.791020 11.081672 10.776108 7.395065 9.874816 11.717862 5.187523 4.308852 10.901488 11.786039 2.925546 2.208911 4.115072 1.104513 8.989321 8.926250 10.445619 9.231236 10.576886 11.459440 11.988785 9.279153 12.535634 7.128763 5.202963 5.097637 4.896055 4.630408 11.139567 12.642509 2.131598 3.510547 3.099579 2.551511 4.989801 4.101904 4.570552 0.000000 6.817546 5.840805 2.754996 8.272684 9.164916 9.812962 9.077886 10.722559 10.190367 6.857340 8.932088 11.040014 4.412998 3.978989 9.899961 10.920121 3.509768 2.181665 4.445508 1.104136 8.265754 8.712659 10.037490 9.105981 10.514766 11.183956 11.609724 8.214612 11.942782 6.226787 4.515217 3.980396 4.871167 4.237613 9.998719 11.739207 3.121027 4.350460 2.521133 3.103835 5.133343 4.126468 5.204034 1.787170 0.000000 7.828308 6.794787 3.473910 9.168124 9.880875 10.628538 10.174221 11.697885 11.307925 7.821236 10.153552 12.286647 5.481247 4.631575 11.240231 12.267716 4.143544 2.187383 5.453926 1.106146 9.072520 9.260267 10.697746 9.978600 11.207798 12.218042 12.518159 9.409174 13.189574 7.086487 5.804171 5.128823 5.429227 4.555712 11.398939 13.151796 3.664572 4.610036 2.476299 2.520489 6.138861 5.432743 6.092255 1.782615 1.797821 0.000000 C17H26N2O 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 0 248.19469999999984 AuxInfo=1/0/N:19,20,17,18,16,15,6,12,8,11,5,13,14,9,7,4,10,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,15.3,17.3,20.1/rA:46O1NNCCCC3CC3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s2s4;s7;s9;s2;s3s13;s11;s12s15;s3;s3;s17;s18;s4;s5;s5;s6;s6;s8;s8;s11;s12;s2;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7082602 0.1351838 0.1276985 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= 14878 NPrTT= 74418 LenC2= 12700 LenP2D= 39596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.04D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -846.559616938567 -846.511854517230 0.047762421337 -846.805548116666 -0.293693599436 -846.756338764763 0.049209351902 -846.956998107190 -0.200659342427 -846.996707939886 -0.039709832697 -846.997468612861 -0.000760672974 -846.997796245604 -0.000327632743 -846.997852462331 -0.000056216727 -846.997857157874 -0.000004695543 -846.998006037876 -0.000148880003 -846.998006552080 -0.000000514204 -846.998006395954 0.000000156126 -846.998006657834 -0.000000261879 -846.998006664833 -0.000000006999 -846.998006665607 -0.000000000774 -846.998006665735 -0.000000000129 -846.998006665762 -0.000000000027 -846.998006666 18 8.425503651232e+02 -5.052956453217e+03 1.821875563491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229830. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.89D+02 7.08D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 7.54D+01 1.77D+00. 138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.27D-01 4.80D-02. 138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.64D-05 6.80D-04. 65 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 7.18D-09 6.81D-06. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 6.02D-13 4.79D-08. 1 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.56D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 621 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.685 -1.425 196.497 23.857 -2.822 158.285 341.265 -9.917 361.667 54.705 -22.221 288.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4118S Fri May 5 06:40:45 2017 -18.72652 -14.02614 -13.97861 -9.99435 -9.92401 -9.91768 -9.91593 -9.91362 -9.90925 -9.90820 -9.90615 -9.89869 -9.89842 -9.89819 -9.89503 -9.89417 -9.89039 -9.87900 -9.87869 -9.86540 -0.93981 -0.84107 -0.82394 -0.78081 -0.73267 -0.70123 -0.68258 -0.67384 -0.66280 -0.64804 -0.63090 -0.58440 -0.55978 -0.55137 -0.54253 -0.53566 -0.52770 -0.49893 -0.49276 -0.45455 -0.43812 -0.43126 -0.42508 -0.41506 -0.40909 -0.40251 -0.39223 -0.38349 -0.37986 -0.37735 -0.36601 -0.36007 -0.35599 -0.34825 -0.34091 -0.33673 -0.33164 -0.32534 -0.32342 -0.31564 -0.30979 -0.30329 -0.30160 -0.29855 -0.29354 -0.28671 -0.28322 -0.27819 -0.27097 -0.26438 -0.21983 -0.21586 -0.20794 -0.19161 -0.15171 -0.03568 -0.03159 -0.01062 0.04398 0.08133 0.09197 0.09584 0.09971 0.10322 0.10788 0.10863 0.11160 0.11913 0.12117 0.12432 0.13252 0.13760 0.13901 0.14301 0.14763 0.14832 0.15311 0.16177 0.16582 0.17001 0.17407 0.17718 0.17872 0.18114 0.18459 0.18636 0.19678 0.19742 0.19977 0.20248 0.21270 0.21434 0.21969 0.22007 0.22309 0.22751 0.23141 0.23738 0.23815 0.25068 0.25876 0.27116 0.27411 0.28204 0.28957 0.29367 0.29693 0.30187 0.30813 0.31445 0.31829 0.32874 0.33074 0.33293 0.34061 0.34677 0.35892 0.36106 0.36328 0.37383 0.38107 0.38632 0.38937 0.39697 0.40139 0.40549 0.40775 0.41719 0.42060 0.42342 0.42801 0.43283 0.44205 0.44521 0.45496 0.46025 0.47271 0.47847 0.48122 0.48394 0.49890 0.50558 0.51628 0.52815 0.53790 0.54426 0.56926 0.57383 0.58850 0.59600 0.61046 0.63402 0.64153 0.66563 0.68622 0.72669 0.74281 0.75208 0.76429 0.76905 0.79875 0.81360 0.82383 0.83833 0.84339 0.85740 0.87952 0.89331 0.89679 0.91660 0.92536 0.95018 0.95679 0.96425 0.96733 0.97603 0.98413 0.99908 1.01401 1.01948 1.02228 1.04278 1.05383 1.07002 1.07509 1.09602 1.10081 1.10722 1.11441 1.11645 1.14234 1.15277 1.16158 1.17164 1.19037 1.20803 1.21658 1.22638 1.23763 1.26756 1.27555 1.31034 1.31757 1.33556 1.35108 1.36817 1.45820 1.47084 1.48898 1.51830 1.54084 1.78301 22.31832 22.49424 22.51173 22.54356 22.55424 22.56741 22.58779 22.58954 22.63616 22.63785 22.65558 22.66449 22.68646 22.69684 22.71415 22.71874 22.80216 31.49742 31.54504 41.59438 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 O N N 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 -0.268758 -0.356067 -0.091407 -0.391252 -0.451937 -0.439396 0.337411 -0.548297 0.283580 0.240479 -0.394284 -0.383521 -0.406835 -0.358609 -0.251182 -0.250667 -0.326055 -0.324459 -0.703232 -0.674793 0.212559 0.211985 0.208171 0.272092 0.198878 0.225580 0.216289 0.221010 0.230895 0.291075 0.269740 0.221936 0.245486 0.196246 0.224094 0.225045 0.201814 0.181288 0.201605 0.179898 0.265150 0.213644 0.202252 0.211415 0.225112 0.206021 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 O N N C C C C C C C C C C C C C C C C C -0.268758 -0.064992 -0.091407 -0.178692 -0.031780 0.031574 0.337411 -0.106427 0.283580 0.240479 -0.173274 -0.152626 0.084841 0.083123 -0.027088 -0.025621 0.057047 0.057044 -0.022186 -0.032246 0.00000 -2.39103087e-01 3.19549229e-01 -1.27009774e+00 2.39684629e+02 -1.42545945e+00 1.96496701e+02 2.38569182e+01 -2.82150789e+00 1.58284794e+02 -0.0004 -0.0002 0.0005 4.8493 5.3592 12.5637 19.5568 26.2594 32.8025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8701 26.0417 32.6080 37.8071 60.6077 71.4996 78.9195 96.0141 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