Gaussian 09 GINC-KIMIK2132 CBGUSER 000041189 EM64L-G09RevD.01 9-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 302.2221999999998 0 1 AuxInfo=1/0/N:16,17,24,8,9,22,20,21,18,19,7,6,15,23,11,12,10,13,14,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;;s10;s11;s5s12;s1s4s10;s10s13;s8;s9;s11;s12;s18;s19;s20s21;s2s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s17;s17;s18;s19;s5;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24315.inp" -scrdir="/scratch/" chk=000041189.chk nprocshared=8 mem=31GB #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 000041189 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 14 23 6 8 9 7 14 33 13 23 43 7 25 26 27 28 16 29 30 17 31 32 11 14 15 12 18 13 19 15 34 35 36 37 38 39 40 20 41 21 42 22 44 22 45 46 24 47 48 49 1.2372 1.229 1.4572 1.4642 1.4643 1.4452 1.389 1.0163 1.3586 1.3891 1.0159 1.5216 1.0956 1.0984 1.0957 1.092 1.5193 1.0928 1.0972 1.5194 1.0947 1.0973 1.4563 1.4529 1.3394 1.4717 1.341 1.3524 1.4433 1.4505 1.0738 1.0943 1.0955 1.0961 1.0944 1.0955 1.0961 1.4446 1.0896 1.3393 1.0876 1.3393 1.0896 1.4424 1.0894 1.0895 1.5063 1.0935 1.0932 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 14 13 13 23 3 3 3 7 7 25 4 4 4 6 6 27 3 3 3 16 16 29 3 3 3 17 17 31 11 11 14 10 10 12 11 11 13 5 5 12 1 1 4 10 10 13 8 8 8 35 35 36 9 9 9 38 38 39 11 11 20 12 12 21 18 18 22 19 19 22 20 20 21 2 2 5 23 23 23 47 47 48 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 8 9 9 14 33 33 23 43 43 7 25 26 25 26 26 6 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 14 15 15 12 18 18 13 19 19 12 15 15 4 10 10 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 21 42 42 22 44 44 22 45 45 21 46 46 5 24 24 47 48 49 48 49 49 110.6521 110.6471 110.2489 123.6019 117.3282 119.0681 123.8147 117.8754 118.3098 110.3416 111.5946 111.4978 106.0988 110.1472 106.975 111.2356 107.0832 105.3832 111.0547 113.2843 108.4573 111.1817 111.4793 112.111 103.9816 109.9735 107.7604 111.1853 110.6051 111.929 105.6613 109.5779 107.6334 129.0082 107.6735 123.3183 107.585 125.2801 127.1349 105.1347 129.3216 125.5438 128.2046 120.7687 111.0267 125.059 121.493 113.4479 108.5802 120.7382 130.6813 112.4838 111.8055 109.5904 108.9945 106.4239 107.2725 112.5346 111.8685 109.4583 109.1286 106.3658 107.2022 128.3637 118.5793 113.057 126.9432 116.7934 116.2633 129.6 113.5212 116.8789 129.1114 117.1046 113.7839 129.5251 116.8926 113.5823 125.9332 121.5022 112.5485 109.6421 109.3639 110.4564 109.3345 108.5653 109.4589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 14 14 14 33 33 33 7 7 33 33 23 23 43 43 13 13 43 43 3 3 3 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 15 15 11 11 15 15 11 11 14 14 10 10 18 18 10 10 12 12 11 11 19 19 11 11 13 13 5 5 12 12 11 11 41 41 12 12 42 42 18 18 44 44 19 19 45 45 2 2 2 5 5 5 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 14 14 14 14 13 13 13 13 23 23 23 23 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 7 25 26 7 25 26 16 29 30 16 29 30 17 31 32 17 31 32 6 27 28 6 27 28 1 10 1 10 12 15 12 15 2 24 2 24 4 27 28 4 27 28 4 27 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 12 18 12 18 1 4 1 4 13 34 13 34 13 19 13 19 20 41 20 41 5 15 5 15 21 42 21 42 10 34 10 34 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 47 48 49 47 48 49 59.1092 176.8069 -63.6308 -178.3921 -60.6944 58.8679 -177.2628 -61.7358 59.1743 60.0064 175.5335 -63.5564 57.2607 174.3272 -65.6574 179.9943 -62.9392 57.0762 89.9896 -148.5007 -33.1555 -89.5141 31.9956 147.3408 0.0159 179.8861 179.5115 -0.6183 179.9445 0.0027 -0.1585 179.8998 -1.4508 179.9984 178.6525 0.1017 178.7911 59.628 -62.7154 57.7578 -61.4053 176.2514 -57.682 -176.8451 60.8116 -74.8736 48.1502 166.9555 165.049 -71.9273 46.8781 49.9008 172.9245 -68.2701 -75.5479 47.7381 166.4092 164.4093 -72.3047 46.3664 48.7118 171.9978 -69.3311 179.9795 -0.0172 0.0102 -179.9866 -90.09 90.0346 89.8751 -90.0003 0.0001 -179.8211 -179.9714 0.2074 -0.0167 179.9575 179.9799 -0.0459 179.9422 -0.0115 -0.0539 179.9924 -179.9292 0.0171 0.0953 -179.9583 0.0645 -179.9145 -179.9661 0.0549 179.9395 -0.2632 -0.0115 179.7859 0.0746 -179.9135 -179.9696 0.0422 0.0309 -179.9901 -179.9899 -0.0109 0.0241 -179.9943 -179.9881 -0.0065 -0.0945 179.9234 179.9259 -0.0562 16.9577 -102.9136 136.5579 -164.4185 75.7102 -44.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15101 LenP2D= 46052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00115 0.00291 0.00354 0.00493 0.00603 0.00721 0.00893 0.00998 0.01310 0.01451 0.01562 0.01699 0.01796 0.01804 0.01839 0.01889 0.02029 0.02035 0.02057 0.02172 0.02196 0.02208 0.02235 0.02258 0.02360 0.02439 0.02531 0.02685 0.03154 0.03700 0.04225 0.04291 0.04334 0.04701 0.05055 0.05549 0.05568 0.05580 0.05592 0.05600 0.05691 0.05718 0.05722 0.06919 0.07573 0.09129 0.09416 0.09535 0.09593 0.12605 0.12805 0.12926 0.12954 0.13831 0.14689 0.15898 0.15911 0.15979 0.16000 0.16000 0.16001 0.16004 0.16006 0.16012 0.16030 0.16038 0.16075 0.16112 0.16286 0.16368 0.18294 0.19184 0.20874 0.21717 0.21892 0.21984 0.22215 0.22325 0.22483 0.22628 0.22991 0.23593 0.24176 0.24493 0.24902 0.24989 0.25298 0.26878 0.28990 0.30063 0.30440 0.30696 0.30925 0.31820 0.33338 0.33828 0.33981 0.34098 0.34120 0.34150 0.34187 0.34190 0.34200 0.34244 0.34298 0.34334 0.34358 0.34378 0.34413 0.34495 0.34567 0.34774 0.34842 0.34856 0.34880 0.34995 0.35192 0.35663 0.36528 0.36779 0.36916 0.37736 0.38138 0.38463 0.38899 0.39334 0.40249 0.42351 0.44994 0.45049 0.47802 0.50103 0.51307 0.51868 0.54844 0.55763 0.56642 0.59696 0.85286 0.90377 RFO step: Lambda=-3.35393552D-08. 1 2 0.00108513 0.00000080 0.00000057 0.00000036 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 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 2.42357 2.39666 2.80186 2.81733 2.80860 2.77861 2.62391 1.92683 2.67088 2.63920 1.92963 2.93226 2.08931 2.10742 2.08631 2.08470 2.91088 2.08931 2.11553 2.91172 2.08906 2.11659 2.71252 2.80972 2.70177 2.84069 2.65967 2.71434 2.65870 2.68198 2.05929 2.08913 2.08614 2.09052 2.08907 2.08620 2.09061 2.68129 2.07568 2.67189 2.08262 2.66978 2.07479 2.67830 2.07422 2.07759 2.88382 2.08570 2.08587 2.08674 1.95734 1.98620 1.97492 2.11540 2.07519 2.09170 2.21018 2.03850 2.03451 1.93026 1.90740 1.95816 1.90532 1.89292 1.86820 1.96854 1.91193 1.87829 1.91187 1.90310 1.88821 1.97096 1.88189 1.93692 1.90232 1.91645 1.85075 1.97000 1.87806 1.94605 1.89254 1.91613 1.85636 2.19608 1.88736 2.19974 1.86855 2.19394 2.22070 1.85579 2.22866 2.19873 2.17193 2.21126 1.89999 2.10057 2.15371 2.02888 1.91308 2.23952 2.13058 1.95381 1.92191 1.92702 1.88279 1.87874 1.89790 1.95244 1.92010 1.92957 1.88370 1.87727 1.89913 2.24866 1.98677 2.04775 2.25871 2.03469 1.98978 2.25407 2.01188 2.01723 2.23937 2.02211 2.02171 2.25778 2.01506 2.01035 2.14555 2.13101 2.00662 1.90245 1.90265 1.98985 1.87017 1.89771 1.89737 1.46648 -2.71873 -0.64949 -2.54681 -0.44885 1.62040 -2.65429 -0.55152 1.46834 1.35322 -2.82720 -0.80734 1.30085 -2.89493 -0.86561 -2.72126 -0.63385 1.39547 1.51605 -2.63282 -0.58377 -1.57999 0.55433 2.60338 0.02124 -3.12816 3.11685 -0.03255 -3.12557 0.01730 0.01737 -3.12295 0.00027 -3.13995 3.14053 0.00030 -2.98753 1.16130 -0.90201 1.19644 -0.93791 -3.00122 -0.83337 -2.96772 1.25215 -1.06521 1.02921 3.12522 3.12692 -1.06185 1.03416 1.10658 -3.08218 -0.98618 -1.07279 1.02066 3.11867 3.13137 -1.05837 1.03964 1.11001 -3.07973 -0.98172 -3.14100 0.00018 -0.00061 3.14057 -0.00401 -3.13754 3.13900 0.00547 0.00172 -3.13982 -3.14108 0.00057 -0.00068 3.13854 3.14133 -0.00263 -3.13993 0.00182 0.00116 -3.14027 -3.13878 0.00173 0.00513 -3.13754 0.00203 -3.13815 3.14081 0.00063 3.13831 -0.00333 -0.00218 3.13936 0.00011 3.14156 3.14154 -0.00020 0.00012 -3.14136 3.14033 -0.00115 0.00039 3.14139 -3.14106 -0.00006 -0.00121 3.14097 3.14026 -0.00074 1.01268 -1.02331 3.13642 -2.13026 2.11693 -0.00652 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00001 0.00007 0.00005 -0.00005 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00009 0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00008 -0.00001 -0.00008 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00009 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00028 0.00027 0.00026 0.00046 0.00044 0.00043 -0.00036 -0.00034 -0.00032 -0.00055 -0.00054 -0.00051 0.00003 -0.00002 -0.00001 0.00020 0.00015 0.00016 0.00060 0.00062 0.00064 0.00037 0.00039 0.00041 -0.00023 -0.00018 0.00000 0.00005 -0.00050 -0.00042 -0.00064 -0.00056 -0.00008 -0.00014 0.00006 0.00000 -0.00005 -0.00007 -0.00010 -0.00004 -0.00007 -0.00009 0.00000 -0.00002 -0.00005 -0.00005 -0.00001 -0.00004 -0.00007 -0.00003 -0.00005 -0.00006 -0.00002 -0.00005 -0.00008 -0.00007 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00012 0.00015 0.00003 0.00006 -0.00080 -0.00085 -0.00070 -0.00075 -0.00017 -0.00028 -0.00026 -0.00037 0.00012 0.00006 0.00009 0.00004 -0.00004 -0.00008 -0.00001 -0.00005 -0.00015 -0.00022 -0.00010 -0.00017 -0.00007 -0.00004 -0.00013 -0.00010 0.00018 0.00028 0.00025 0.00035 0.00003 0.00002 0.00007 0.00006 0.00006 0.00005 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00109 0.00106 0.00106 0.00115 0.00112 0.00112 0.00006 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-0.00001 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00004 -0.00007 0.00000 0.00001 -0.00003 0.00005 0.00044 0.00044 0.00052 0.00059 0.00059 0.00067 0.00026 0.00021 0.00030 0.00008 0.00003 0.00012 0.00009 0.00007 0.00005 0.00022 0.00020 0.00019 0.00055 0.00044 0.00060 0.00021 0.00009 0.00025 -0.00024 -0.00016 0.00011 0.00020 -0.00111 -0.00110 -0.00147 -0.00146 0.00012 -0.00041 0.00048 -0.00005 -0.00070 -0.00066 -0.00082 -0.00078 -0.00074 -0.00090 -0.00078 -0.00074 -0.00090 0.00016 0.00007 0.00014 0.00022 0.00013 0.00020 0.00015 0.00006 0.00013 0.00004 0.00000 0.00004 0.00011 0.00007 0.00011 0.00008 0.00005 0.00008 0.00051 0.00068 0.00017 0.00033 -0.00155 -0.00163 -0.00114 -0.00123 -0.00034 -0.00073 -0.00069 -0.00108 0.00007 0.00016 -0.00010 -0.00001 -0.00014 -0.00014 0.00006 0.00006 -0.00027 -0.00028 -0.00036 -0.00036 -0.00013 -0.00020 -0.00002 -0.00009 0.00038 0.00074 0.00039 0.00075 0.00004 0.00006 0.00004 0.00006 0.00015 0.00006 0.00022 0.00013 -0.00010 -0.00002 -0.00012 -0.00004 -0.00001 -0.00009 0.00008 0.00000 0.00158 0.00159 0.00158 0.00211 0.00211 0.00210 2.42363 2.39662 2.80186 2.81726 2.80860 2.77863 2.62386 1.92683 2.67087 2.63924 1.92962 2.93222 2.08929 2.10736 2.08630 2.08470 2.91091 2.08930 2.11548 2.91166 2.08905 2.11657 2.71259 2.80965 2.70171 2.84065 2.65968 2.71429 2.65869 2.68197 2.05927 2.08912 2.08612 2.09049 2.08905 2.08619 2.09059 2.68128 2.07567 2.67183 2.08262 2.66973 2.07478 2.67829 2.07420 2.07759 2.88377 2.08572 2.08584 2.08672 1.95734 1.98629 1.97497 2.11543 2.07522 2.09165 2.21018 2.03848 2.03453 1.93024 1.90750 1.95812 1.90528 1.89289 1.86823 1.96843 1.91201 1.87822 1.91180 1.90317 1.88834 1.97089 1.88188 1.93695 1.90232 1.91644 1.85081 1.96995 1.87801 1.94609 1.89258 1.91616 1.85635 2.19613 1.88733 2.19972 1.86856 2.19390 2.22073 1.85578 2.22862 2.19878 2.17184 2.21133 1.90001 2.10049 2.15376 2.02890 1.91309 2.23955 2.13054 1.95370 1.92190 1.92708 1.88278 1.87878 1.89793 1.95238 1.92016 1.92959 1.88368 1.87729 1.89912 2.24867 1.98675 2.04776 2.25872 2.03469 1.98977 2.25404 2.01191 2.01724 2.23939 2.02211 2.02169 2.25780 2.01507 2.01032 2.14558 2.13101 2.00660 1.90250 1.90258 1.98984 1.87018 1.89769 1.89742 1.46693 -2.71829 -0.64897 -2.54622 -0.44825 1.62107 -2.65403 -0.55132 1.46863 1.35330 -2.82717 -0.80722 1.30093 -2.89486 -0.86555 -2.72104 -0.63365 1.39566 1.51660 -2.63238 -0.58317 -1.57978 0.55442 2.60363 0.02100 -3.12831 3.11697 -0.03235 -3.12667 0.01620 0.01590 -3.12441 0.00040 -3.14036 3.14101 0.00025 -2.98823 1.16064 -0.90283 1.19567 -0.93865 -3.00213 -0.83414 -2.96846 1.25125 -1.06504 1.02928 3.12536 3.12714 -1.06171 1.03436 1.10674 -3.08212 -0.98605 -1.07275 1.02067 3.11871 3.13147 -1.05829 1.03975 1.11008 -3.07968 -0.98164 -3.14049 0.00086 -0.00044 3.14090 -0.00556 -3.13917 3.13785 0.00424 0.00137 -3.14055 3.14141 -0.00051 -0.00062 3.13869 3.14123 -0.00264 -3.14007 0.00168 0.00122 -3.14021 -3.13905 0.00146 0.00477 -3.13790 0.00190 -3.13835 3.14078 0.00053 3.13869 -0.00259 -0.00179 3.14011 0.00015 -3.14156 3.14157 -0.00014 0.00027 -3.14129 3.14055 -0.00102 0.00029 3.14137 -3.14119 -0.00010 -0.00122 3.14088 3.14034 -0.00074 1.01426 -1.02172 3.13800 -2.12816 2.11905 -0.00442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.005078 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275547e-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 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 14 23 6 8 9 7 14 33 13 23 43 7 25 26 27 28 16 29 30 17 31 32 11 14 15 12 18 13 19 15 34 35 36 37 38 39 40 20 41 21 42 22 44 22 45 46 24 47 48 49 1.2825 1.2683 1.4827 1.4909 1.4862 1.4704 1.3885 1.0196 1.4134 1.3966 1.0211 1.5517 1.1056 1.1152 1.104 1.1032 1.5404 1.1056 1.1195 1.5408 1.1055 1.1201 1.4354 1.4868 1.4297 1.5032 1.4074 1.4364 1.4069 1.4192 1.0897 1.1055 1.1039 1.1063 1.1055 1.104 1.1063 1.4189 1.0984 1.4139 1.1021 1.4128 1.0979 1.4173 1.0976 1.0994 1.5261 1.1037 1.1038 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 7 7 14 13 13 23 3 3 3 7 7 25 4 4 4 6 6 27 3 3 3 16 16 29 3 3 3 17 17 31 11 11 14 10 10 12 11 11 13 5 5 12 1 1 4 10 10 13 8 8 8 35 35 36 9 9 9 38 38 39 11 11 20 12 12 21 18 18 22 19 19 22 20 20 21 2 2 5 23 23 23 47 47 48 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 8 9 9 14 33 33 23 43 43 7 25 26 25 26 26 6 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 14 15 15 12 18 18 13 19 19 12 15 15 4 10 10 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 21 42 42 22 44 44 22 45 45 21 46 46 5 24 24 47 48 49 48 49 49 112.1472 113.8006 113.1548 121.2035 118.8998 119.8454 126.6339 116.7974 116.5687 110.5956 109.2862 112.1943 109.167 108.4561 107.0399 112.7891 109.5456 107.6182 109.5423 109.0398 108.1862 112.9277 107.8246 110.9771 108.995 109.8045 106.04 112.8726 107.6049 111.5003 108.4347 109.7862 106.3613 125.8263 108.1379 126.0357 107.0599 125.7032 127.2369 106.329 127.6928 125.978 124.4425 126.696 108.8615 120.3537 123.3984 116.2463 109.6116 128.3151 122.0734 111.9448 110.1171 110.4099 107.8762 107.644 108.7417 111.8666 110.0134 110.5564 107.9283 107.5595 108.8123 128.839 113.8338 117.3272 129.4146 116.5791 114.0063 129.149 115.2723 115.5787 128.3063 115.8584 115.8354 129.3613 115.4543 115.1844 122.9312 122.0979 114.9709 109.0025 109.0139 114.0097 107.1529 108.7308 108.7115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 14 14 14 33 33 33 7 7 33 33 23 23 43 43 13 13 43 43 3 3 3 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 15 15 11 11 15 15 11 11 14 14 10 10 18 18 10 10 12 12 11 11 19 19 11 11 13 13 5 5 12 12 11 11 41 41 12 12 42 42 18 18 44 44 19 19 45 45 2 2 2 5 5 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 14 14 14 14 13 13 13 13 23 23 23 23 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 7 25 26 7 25 26 16 29 30 16 29 30 17 31 32 17 31 32 6 27 28 6 27 28 1 10 1 10 12 15 12 15 2 24 2 24 4 27 28 4 27 28 4 27 28 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 12 18 12 18 1 4 1 4 13 34 13 34 13 19 13 19 20 41 20 41 5 15 5 15 21 42 21 42 10 34 10 34 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 47 48 49 47 48 84.0233 -155.772 -37.2129 -145.9217 -25.717 92.8421 -152.0795 -31.5999 84.1296 77.5338 -161.9865 -46.2571 74.5331 -165.8675 -49.5955 -155.9166 -36.3172 79.9548 86.8631 -150.8495 -33.4474 -90.5268 31.7607 149.1628 1.217 -179.2302 178.5825 -1.8647 -179.0817 0.991 0.9953 -178.9319 0.0158 -179.9061 179.9389 0.0171 -171.1729 66.5377 -51.6815 68.551 -53.7383 -171.9575 -47.7485 -170.0378 71.743 -61.0318 58.9695 179.0617 179.1594 -60.8393 59.2529 63.4026 -176.5961 -56.504 -61.4662 58.4797 178.6865 179.4142 -60.6399 59.5669 63.5986 -176.4554 -56.2487 -179.9658 0.0104 -0.0348 179.9414 -0.2298 -179.7676 179.8512 0.3134 0.0984 -179.8984 180.0292 0.0324 -0.0392 179.8249 179.9851 -0.1508 -179.9049 0.1045 0.0665 -179.924 -179.839 0.0993 0.2939 -179.7678 0.116 -179.803 179.9549 0.0359 179.8119 -0.191 -0.1247 179.8724 0.0065 -180.0017 179.9968 -0.0115 0.0069 -179.9864 179.9276 -0.0657 0.0221 179.9883 -179.9696 -0.0034 -0.0695 179.9642 179.9238 -0.0425 58.0224 -58.6312 179.7038 -122.0551 121.2914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:16,17,24,8,9,22,20,21,18,19,7,6,15,23,11,12,10,13,14,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;;s10;s11;s5s12;s1s4s10;s10s13;s8;s9;s11;s12;s18;s19;s20s21;s2s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s17;s17;s18;s19;s5;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354622 0.000000 4.651839 8.920204 0.000000 2.331120 5.349647 3.724632 0.000000 5.577645 2.333197 9.254006 5.538319 0.000000 3.564051 7.773670 1.457250 2.448864 7.906042 0.000000 2.905776 6.481357 2.445473 1.445240 6.924760 1.521581 0.000000 4.509284 8.987842 1.464187 4.193820 9.571421 2.402601 2.858046 0.000000 5.640455 10.162151 1.464279 4.850574 10.277221 2.402604 3.752826 2.402502 0.000000 2.349363 3.990761 5.896124 2.376226 3.543392 4.519948 3.753794 6.221691 6.845204 0.000000 3.390044 4.794575 6.606475 3.383164 3.582197 5.160885 4.743846 7.109901 7.322508 1.456283 0.000000 4.549973 4.221656 7.962627 4.516919 2.438812 6.519539 5.946116 8.456537 8.733639 2.362546 1.471686 0.000000 4.430448 2.869671 8.068062 4.400258 1.358631 6.684702 5.821340 8.428898 9.026088 2.266274 2.243719 1.352438 0.000000 1.237151 4.805252 4.601884 1.389022 4.867951 3.315867 2.498008 4.798004 5.634419 1.452920 2.625894 3.786449 3.668937 0.000000 3.224461 2.668536 6.900623 3.223597 2.442572 5.589075 4.574275 7.142147 7.970496 1.339391 2.258110 2.311015 1.450504 2.458213 0.000000 5.973393 10.305243 2.461624 5.632665 11.018893 3.756537 4.233905 1.519277 2.880695 7.720661 8.624097 9.965012 9.907053 6.293802 8.595718 0.000000 6.279566 10.418051 2.461813 5.095001 10.291110 2.857208 4.249926 3.759928 1.519350 7.006719 7.263968 8.615838 9.039597 6.010332 8.148980 4.277442 0.000000 3.745233 6.130082 6.339508 3.747574 4.851609 4.914416 4.906712 6.959459 6.802125 2.484898 1.340958 2.519280 3.546574 3.145487 3.546390 8.450912 6.630473 0.000000 5.888349 5.214380 9.150244 5.842353 3.033627 7.693783 7.257606 9.730258 9.797969 3.776455 2.634578 1.443316 2.486310 5.164909 3.707672 11.239613 9.540180 3.196157 0.000000 5.126382 7.192119 7.402362 5.112911 5.562924 6.022907 6.212202 8.121125 7.653722 3.855867 2.507929 3.126273 4.404696 4.588031 4.758294 9.574168 7.295742 1.444619 3.139641 0.000000 6.476351 6.528023 9.406910 6.431768 4.372892 7.961058 7.773283 10.080515 9.866032 4.558007 3.181573 2.490094 3.731053 5.806096 4.792503 11.577656 9.489333 3.178097 1.339319 2.516564 0.000000 6.168191 7.338292 8.669130 6.136747 5.393254 7.267074 7.342518 9.400437 8.950190 4.585136 3.130645 3.116886 4.468732 5.575802 5.198334 10.865502 8.523737 2.519359 2.512294 1.339294 1.442402 0.000000 5.916000 1.229004 9.572403 5.883879 1.389109 8.324850 7.152684 9.760093 10.726665 4.187261 4.622874 3.704640 2.424064 5.284554 2.875202 11.137824 10.854946 5.950980 4.421919 6.815591 5.760946 6.746538 0.000000 7.402592 2.390451 11.048132 7.361667 2.409043 9.806785 8.620727 11.239055 12.209001 5.661190 5.953565 4.843382 3.710015 6.789991 4.368173 12.597396 12.298224 7.248051 5.222868 7.960371 6.530930 7.694445 1.506346 0.000000 4.181016 7.921051 2.121119 2.631895 7.835230 1.095613 2.107157 3.369222 2.682909 4.598715 5.021612 6.330007 6.612830 3.653656 5.676347 4.575668 2.503629 4.677821 7.392678 5.649050 7.572242 6.845324 8.355416 9.801667 0.000000 3.115437 7.850793 2.122107 2.695475 7.815398 1.098436 2.161738 2.706313 2.668313 4.298144 4.799183 6.237159 6.529247 3.109270 5.495354 4.122584 3.216539 4.390951 7.366769 5.453736 7.543843 6.753126 8.336338 9.835022 1.763417 0.000000 3.860490 6.620805 2.713791 2.054149 7.227116 2.171071 1.095661 3.239722 4.067465 4.386699 5.402346 6.471791 6.236867 3.306348 5.008525 4.368768 4.423754 5.661667 7.769842 6.936950 8.344530 7.997517 7.339416 8.747707 2.459131 3.078146 0.000000 2.566413 6.407582 2.768991 2.029440 7.101251 2.195778 1.092045 2.583491 4.134684 3.975393 5.131085 6.305836 6.050884 2.583736 4.689476 3.942619 4.937426 5.391687 7.681258 6.758600 8.272938 7.891338 7.199493 8.668388 3.052204 2.548929 1.775011 0.000000 4.159959 8.241822 2.123618 3.846174 9.045517 2.690068 2.512896 1.092776 3.365853 5.870847 6.933848 8.187723 7.991515 4.439871 6.630298 2.074758 4.578220 6.991900 9.532306 8.264342 10.022774 9.488652 9.098777 10.550508 3.683963 3.112089 2.778455 1.948926 0.000000 4.147433 9.046420 2.134705 4.362601 9.519052 2.681341 3.244400 1.097167 2.712936 6.087636 6.899979 8.286553 8.334443 4.667655 7.082726 2.156561 4.117896 6.665196 9.530552 7.786874 9.824100 9.087875 9.776020 11.269988 3.708373 2.519905 3.904628 2.840453 1.769007 0.000000 6.547495 11.026899 2.114397 5.772596 11.263833 3.357953 4.553542 2.684832 1.094688 7.852127 8.389640 9.792669 10.036255 6.595288 8.934610 2.534049 2.098747 7.894628 10.876090 8.744194 10.957021 10.039659 11.649929 13.127491 3.660526 3.698237 4.717637 4.828283 3.665709 3.119761 0.000000 5.457918 10.331523 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4.094152 5.825541 5.452921 4.899838 6.086678 7.686415 2.693777 2.106357 3.531185 4.436732 2.718019 4.061047 7.204066 8.617044 1.098403 4.290743 2.156534 4.288218 3.495070 6.898051 8.265151 6.144741 4.767230 5.857974 4.563836 5.086351 6.236161 8.319304 7.619333 4.766340 4.965874 8.187436 7.297192 7.222620 8.287162 8.930282 9.565225 0.000000 6.586538 5.063625 10.355562 6.840568 2.725666 8.958215 8.277874 10.609442 11.370136 4.484725 3.560713 2.140450 2.749545 5.948367 4.107304 11.901628 11.791028 4.302138 1.102077 4.265286 2.116975 3.464358 4.050515 4.569252 9.059852 8.455485 8.871016 8.512656 9.778670 10.799862 12.299012 11.164000 6.640520 4.947517 12.769703 11.868939 12.191733 11.027487 12.191652 12.646400 5.365126 0.000000 6.813108 3.221382 9.984605 6.349691 1.021117 8.531735 7.816956 10.519131 10.887957 4.401131 4.119426 2.700013 2.083649 5.849196 3.407064 11.820335 11.045564 5.307382 2.731533 5.743698 4.069593 5.277974 2.066129 2.541418 8.421221 8.228103 8.205179 8.270420 9.807967 10.809996 11.899436 10.730176 5.856809 3.848472 12.599710 11.707912 12.287107 10.161268 11.416841 11.861433 6.209104 2.064109 0.000000 4.505736 8.476482 8.682349 6.451526 6.808832 7.765152 7.288710 8.161198 9.889717 4.659621 3.469692 4.288422 5.618354 5.063810 5.785721 9.194633 10.912861 2.132797 4.265165 1.097933 3.480222 2.130923 8.103651 9.246688 8.444301 6.977545 8.243839 6.897040 7.159046 8.156376 10.454167 9.727253 7.039015 6.829151 10.190742 9.355971 9.017628 10.605335 11.264869 11.821718 2.391918 5.323979 6.841591 0.000000 7.142346 7.312346 11.284078 8.073366 5.008444 10.003779 9.388730 11.239181 12.374364 5.636179 4.305429 3.473566 4.664803 6.906011 5.791512 12.471818 13.037628 4.282602 2.134867 3.481459 1.097628 2.137614 6.369766 6.889627 10.300363 9.335577 10.138861 9.397288 10.317414 11.316107 13.192087 12.128151 8.134833 6.794893 13.408482 12.522608 12.559461 12.407303 13.454464 13.910441 5.349853 2.341074 4.404756 4.265126 0.000000 6.384483 8.601271 10.640477 7.930409 6.507383 9.552011 9.018290 10.292868 11.798024 5.697810 4.269615 4.262345 5.691901 6.585267 6.395578 11.411630 12.695578 3.480708 3.471995 2.130681 2.131564 1.099413 7.901275 8.725719 10.066851 8.777435 9.902248 8.790348 9.314929 10.287494 12.467612 11.567432 8.282814 7.483723 12.391119 11.539883 11.308429 12.244687 13.092883 13.586718 4.284831 4.245226 6.185524 2.359337 2.363475 0.000000 8.865655 2.757900 10.880769 7.605366 3.196880 9.446160 8.912955 11.788674 11.459990 6.508105 6.806462 5.657864 4.484715 7.672392 5.136248 13.095666 11.204436 8.149672 5.978874 8.825058 7.315877 8.495215 2.154962 1.103705 8.957392 9.378423 9.004057 9.674002 11.325027 12.107661 12.553586 11.278593 6.769304 4.828502 13.677136 12.955099 13.781203 10.158622 11.598956 11.836317 8.870000 5.293184 3.320954 9.909730 7.586676 9.418205 0.000000 8.855565 2.761797 11.092050 7.590166 3.192380 9.699433 8.900054 11.963777 11.824937 6.499881 6.802835 5.657443 4.480091 7.661833 5.126847 13.156285 11.544424 8.147456 5.984679 8.826528 7.323563 8.500551 2.155177 1.103796 9.323568 9.738100 8.887639 9.557706 11.418019 12.421963 12.890339 11.801415 6.759011 4.815614 13.805357 12.877713 13.826893 10.529255 11.783634 12.277199 8.865416 5.303026 3.313869 9.910921 7.597914 9.425210 1.776266 0.000000 8.709232 3.370157 11.386726 7.827861 2.577843 9.931022 9.241479 12.118588 12.149026 6.269881 6.234823 4.876972 3.986317 7.616280 5.025722 13.410184 12.064989 7.481647 4.866395 7.940896 6.116321 7.406207 2.218011 1.104256 9.626371 9.766042 9.438614 9.839473 11.508781 12.449163 13.212034 11.997455 7.125737 5.048782 14.107569 13.246353 13.987480 11.078471 12.420268 12.798141 8.340202 4.006481 2.200334 9.038512 6.237833 8.247752 1.794519 1.794376 0.000000 0.3174608 0.1016500 0.0791605 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 278 278 279 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 14887 LenP2D= 45048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.03D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1051.74069253967 -1051.90197287342 -0.161280333753 -1051.99440760020 -0.092434726774 -1049.82234523314 2.172062367057 -1051.88200916569 -2.059663932555 -1050.35082207682 1.531187088875 -1052.20607475650 -1.855252679677 -1052.25703525659 -0.050960500092 -1052.26964113799 -0.012605881406 -1052.27140953946 -0.001768401469 -1052.27187320764 -0.000463668175 -1052.27193240428 -0.000059196646 -1052.27193409342 -0.000001689139 -1052.27191255880 0.000021534621 -1052.27191284176 -0.000000282954 -1052.27191281792 0.000000023836 -1052.27191308223 -0.000000264312 -1052.27191313757 -0.000000055336 -1052.27191314138 -0.000000003811 -1052.27191314153 -0.000000000148 -1052.27191314155 -0.000000000023 -1052.27191314153 0.000000000018 -1052.27191314 22 1.049073822586e+03 -6.389773736328e+03 2.319393343343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06137468e+00 1.56584532e+00 1.37480076e+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 47 48 49 8 8 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 0.025699733 -0.010183355 -0.039277668 0.037116735 -0.030885539 -0.006725192 0.002829255 -0.001422106 0.003280076 -0.010669085 0.003251724 -0.000869795 -0.023647245 -0.009607556 0.005783654 -0.005364928 -0.006801466 0.006700481 -0.008157132 -0.007681431 -0.002326152 0.012505345 -0.015632840 0.005209358 0.005885404 0.002989174 0.018017101 0.003853764 0.044967561 0.004336540 0.003960299 -0.019352291 -0.001587216 -0.015396157 0.038715636 0.002079076 0.016212321 -0.045763711 -0.003743723 0.004007485 0.010997551 0.031825498 -0.017559603 -0.020377305 0.004209391 0.010706579 -0.002899225 -0.008451503 0.001984571 0.013137723 0.002793859 0.018733856 0.041372993 -0.003701552 0.015926264 -0.051455198 -0.002103793 0.047912391 -0.017040311 -0.008922747 0.003408228 0.052324509 -0.001747081 -0.047540751 0.011603310 0.009090110 -0.042402578 0.013879728 0.007960106 -0.004637139 -0.001824600 0.004494784 0.003051212 0.004253449 0.004743102 -0.005583266 0.005364718 -0.012237572 0.007498488 -0.003070064 0.004018290 0.004594286 -0.002731306 -0.005352463 -0.009367624 -0.001192982 0.001976581 -0.004042451 0.005796798 -0.012440408 0.004268452 -0.006353189 -0.002991736 -0.001126847 0.006500595 -0.013623192 -0.006380439 0.001865012 0.001200559 -0.009723760 -0.009608016 0.001648851 0.005600506 0.003898601 -0.000308738 -0.000308667 -0.000084041 0.006083087 0.001171890 -0.005070088 -0.004559494 -0.005894822 0.002939466 0.001013329 -0.001001422 -0.004688302 0.003741476 0.004733476 0.005151158 0.000704511 0.006236334 -0.004131230 -0.001711414 -0.007727583 -0.004202924 0.001556415 -0.005447959 -0.000956645 0.001366739 0.003543108 0.005080411 -0.000958870 -0.005369975 0.003208953 0.000940744 -0.000089159 0.006661586 -0.000180963 0.000028324 -0.003779951 -0.000473541 -0.007098497 -0.000532226 -0.005037409 -0.006931220 0.003367241 0.004558502 0.052324509 0.014828821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.33253940054 -1052.33256934753 -0.000029946997 -1052.33256910679 0.000000240749 -1052.33256939141 -0.000000284626 -1052.33256947714 -0.000000085733 -1052.33256949019 -0.000000013047 -1052.33256949127 -0.000000001083 -1052.33256949131 -0.000000000036 -1052.33256949138 -0.000000000066 -1052.33256949 9 1.047055445335e+03 -6.300288991734e+03 2.276060058297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13249 0.85923 0.96641 0.86845 1.22847 1.10181 1.05244 0.40431 0.35996 0.34727 1.13251 0.85922 0.97172 0.86314 1.11099 1.13455 1.13562 0.27682 0.37250 0.40420 1.15939 0.83093 0.82760 0.75873 0.89591 1.16418 0.94982 0.05343 0.36094 0.10531 1.15915 0.83115 0.82281 0.71096 0.96918 1.05083 1.09125 0.15202 0.24610 0.33844 1.15915 0.83111 0.82564 0.73212 0.98901 1.04957 1.08267 0.18518 0.24380 0.31969 1.17436 0.81420 0.73515 0.62511 0.79367 0.92483 0.90677 0.02208 0.19313 0.15588 1.17434 0.81419 0.73561 0.62427 0.75051 0.93263 0.94758 0.04888 0.20032 0.17371 1.17435 0.81425 0.73352 0.62294 0.91344 0.85406 0.85460 0.12450 0.13850 0.10701 1.17436 0.81427 0.73447 0.61236 0.88699 0.89613 0.83756 0.15669 0.13062 0.08214 1.17427 0.81379 0.74058 0.51518 0.89581 0.87453 0.85590 -0.06492 -0.01747 0.07750 1.17438 0.81370 0.75496 0.46766 0.88164 0.87372 0.83569 -0.17305 0.02523 0.08213 1.17433 0.81377 0.75051 0.45203 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0.22844 0.22841 0.51809 0.28564 0.51256 0.25349 0.51396 0.25276 0.51004 0.24574 0.51615 0.24918 0.51295 0.29916 0.51794 0.27750 0.51299 0.29956 0.49811 0.18831 0.50735 0.21087 0.51256 0.28346 0.50928 0.26462 0.50951 0.28433 0.51269 0.28028 0.50911 0.26339 0.50959 0.28539 0.50151 0.18715 0.51982 0.29164 0.49847 0.20497 0.51542 0.27138 0.51621 0.27574 0.51607 0.27503 0.50362 0.23757 0.50357 0.23752 0.51135 0.27642 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 O O 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 -0.320835 -0.261269 -0.106246 -0.371890 -0.417937 -0.345186 -0.402038 -0.337170 -0.325587 0.134847 0.263928 0.266348 0.139025 0.150394 -0.535845 -0.672590 -0.673371 -0.371365 -0.351434 -0.219214 -0.260335 -0.161898 0.216181 -0.786499 0.196271 0.233952 0.233278 0.244220 0.234665 0.187890 0.204561 0.187445 0.313579 0.281777 0.203986 0.226099 0.206156 0.207028 0.227504 0.205019 0.311347 0.188543 0.296560 0.213197 0.208052 0.208906 0.258814 0.258908 0.212233 0.00000 -1.96931219e+00 6.64767576e-01 3.39813988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0055 1.6897 0.8637 5.3531 -105.5294 -142.0337 -145.0449 -6.0803 3.4891 -4.5435 25.3400 -11.1644 -14.1756 -6.0803 3.4891 -4.5435 -264.7994 -11.6585 5.4610 -49.9603 9.0744 51.8118 -32.4713 10.0719 -43.7277 23.3998 -11985.5819 -2424.6355 -2203.8202 622.5543 -301.0013 420.3868 851.5569 -228.3653 913.5538 -2522.5229 -2477.0023 -709.4791 157.8043 35.3692 126.1846 0 -1052.3325695 5.177E-9 1.171E-5 18.8396433,-8.3004683,-10.539175,-4.5205524,2.5940689,-3.3779982 C01 [X(C19H25N3O2)] -1.9693122 0.6647676 0.339814 @ 0.000018967 -0.000001056 -0.000016459 -0.000003177 0.000008700 0.000015770 0.000000679 0.000036703 -0.000004214 0.000001773 0.000033479 0.000004999 -0.000012759 0.000007729 0.000010029 0.000015773 0.000000695 0.000004856 0.000017066 -0.000021067 -0.000011201 -0.000018266 -0.000015838 0.000039507 -0.000011744 -0.000009730 -0.000008551 -0.000002506 -0.000031997 0.000007447 -0.000013852 0.000004395 -0.000002838 -0.000019400 -0.000022557 0.000012173 0.000019052 0.000007092 -0.000005787 -0.000022018 -0.000016026 0.000038613 0.000030468 0.000032026 -0.000007403 0.000008113 -0.000001607 -0.000013810 0.000006108 0.000008550 -0.000004132 -0.000008713 0.000004734 -0.000017275 0.000006679 0.000001826 -0.000013356 0.000001479 -0.000004525 -0.000003714 0.000007111 -0.000003567 0.000000937 0.000000541 -0.000008496 0.000002488 -0.000009231 -0.000031744 -0.000030942 0.000007839 0.000007690 0.000005083 -0.000006264 0.000010669 -0.000002637 0.000002978 -0.000010624 -0.000009421 0.000002171 0.000005212 0.000005544 -0.000005825 0.000008904 0.000001795 0.000000617 -0.000007170 -0.000002649 0.000000135 -0.000001060 -0.000006893 -0.000004568 0.000001741 0.000001059 0.000004412 0.000001802 -0.000000178 -0.000003996 -0.000000091 -0.000002017 -0.000012270 -0.000009870 -0.000013241 -0.000002929 0.000001265 -0.000000830 0.000000589 0.000000408 0.000002531 -0.000001781 -0.000004266 0.000002070 0.000003371 0.000004509 -0.000000022 -0.000001365 0.000001421 0.000004690 -0.000001398 0.000002405 -0.000000444 -0.000002084 -0.000002722 0.000004100 -0.000002903 -0.000002357 -0.000005233 0.000008115 0.000019616 0.000018493 -0.000004600 -0.000005564 -0.000003791 0.000001336 -0.000003644 -0.000001144 -0.000001160 -0.000005227 -0.000004262 -0.000001165 0.000004222 0.000003310 0.000005608 0.000004437 0.000003428 0.000002992 0.000000573 0.000003522 302.2221999999998 AuxInfo=1/0/N:16,17,24,8,9,22,20,21,18,19,7,6,15,23,11,12,10,13,14,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;;s10;s11;s5s12;s1s4s10;s10s13;s8;s9;s11;s12;s18;s19;s20s21;s2s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s17;s17;s18;s19;s5;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041189 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:16,17,24,8,9,22,20,21,18,19,7,6,15,23,11,12,10,13,14,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;;s10;s11;s5s12;s1s4s10;s10s13;s8;s9;s11;s12;s18;s19;s20s21;s2s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s17;s17;s18;s19;s5;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26978.inp" -scrdir="/scratch/" chk=000041189-Freq.chk nprocshared=8 mem=31GB #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 000041189 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000047 0.052733 0.016675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.047466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.8408906166 290 676 290 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 49 49 49 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 0 302.2221999999998 AuxInfo=1/0/N:16,17,24,8,9,22,20,21,18,19,7,6,15,23,11,12,10,13,14,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;;s10;s11;s5s12;s1s4s10;s10s13;s8;s9;s11;s12;s18;s19;s20s21;s2s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s17;s17;s18;s19;s5;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.514414 0.000000 4.397541 8.364672 0.000000 2.317873 4.996586 3.803498 0.000000 6.138659 2.341965 9.082047 5.445607 0.000000 3.444547 6.966001 1.482682 2.517382 7.629772 0.000000 2.802557 6.267454 2.494930 1.470376 6.902483 1.551686 0.000000 4.227974 9.281713 1.490865 4.426885 9.687132 2.467320 3.210899 0.000000 5.723968 9.069606 1.486250 4.958012 9.969654 2.487139 3.760182 2.484793 0.000000 2.440248 4.322298 5.944919 2.442259 3.698441 4.604477 3.820715 6.244581 7.080141 0.000000 3.034421 5.051845 7.060002 3.801842 3.724193 5.780071 5.083760 7.143858 8.215237 1.435405 0.000000 4.473383 4.364687 8.256388 4.770291 2.521338 6.887746 6.180043 8.490294 9.328214 2.363499 1.503230 0.000000 4.759269 2.930254 7.977941 4.331167 1.413367 6.547027 5.801061 8.457933 8.960183 2.328185 2.353080 1.436369 0.000000 1.282500 5.254795 4.560701 1.388510 5.079402 3.325567 2.491069 4.798355 5.794840 1.486841 2.601833 3.811530 3.765691 0.000000 3.763424 2.899253 6.625972 2.943332 2.531637 5.204007 4.412066 7.184158 7.622729 1.429717 2.319960 2.322811 1.419241 2.599214 0.000000 5.381074 10.506247 2.526797 5.602631 10.978530 3.789916 4.260945 1.540371 3.193845 7.501696 8.388953 9.767528 9.745530 6.020769 8.451027 0.000000 6.583078 8.837467 2.522546 5.298817 10.075823 3.166961 4.162612 3.818893 1.540815 7.571145 8.842807 9.806729 9.222898 6.391365 7.856669 4.323558 0.000000 2.955062 6.458479 7.250574 4.499356 5.045867 6.138189 5.537878 7.041586 8.461471 2.529672 1.407436 2.607882 3.722271 3.127687 3.682103 8.212238 9.295197 0.000000 5.642247 5.274847 9.576152 6.161552 3.062396 8.223984 7.552148 9.724408 10.643197 3.732524 2.612544 1.406922 2.533178 5.134245 3.683193 10.996908 11.169145 3.215127 0.000000 4.256919 7.458727 8.534488 5.918075 5.724176 7.474884 6.927928 8.199595 9.729576 3.870974 2.549284 3.208194 4.568118 4.543840 4.859539 9.324408 10.633775 1.418880 3.189772 0.000000 6.045772 6.680376 10.198871 7.012095 4.474008 8.930453 8.307904 10.152211 11.307970 4.585344 3.225230 2.550414 3.872550 5.821031 4.865009 11.382064 11.984599 3.207444 1.413903 2.558219 0.000000 5.510530 7.542346 9.771483 6.909864 5.508742 8.624956 8.054296 9.527901 10.928549 4.627387 3.193477 3.185829 4.620856 5.590103 5.296165 10.690783 11.758433 2.557402 2.547974 1.412784 1.417297 0.000000 6.858322 1.268256 9.229736 5.704430 1.396606 7.791164 7.082174 10.023303 9.999035 4.479629 4.849599 3.830422 2.510734 5.671990 3.094925 11.289005 9.892011 6.231611 4.458481 7.034379 5.869108 6.893677 0.000000 8.360577 2.448297 10.701698 7.220628 2.465529 9.265416 8.580996 11.530600 11.412271 5.956749 6.174790 4.972195 3.828419 7.189756 4.600927 12.798834 11.227248 7.510631 5.263251 8.154514 6.610579 7.801731 1.526054 0.000000 4.235898 6.563497 2.122166 2.839762 7.485206 1.105615 2.180970 3.381064 2.524298 4.896784 6.151731 7.080069 6.551679 3.837287 5.216319 4.631194 2.753640 6.697394 8.429598 8.050300 9.257346 9.098181 7.477412 8.890293 0.000000 2.969638 7.034822 2.165921 2.673996 7.396291 1.115199 2.178769 2.604419 3.053409 4.240774 5.239239 6.404136 6.239690 3.031589 5.006775 4.113439 3.996596 5.463550 7.669118 6.731841 8.270900 7.892235 7.717283 9.196120 1.785686 0.000000 3.797796 6.297603 2.797320 2.113548 7.245521 2.184649 1.104030 3.755068 3.883622 4.524553 5.863833 6.831811 6.278636 3.346665 4.866595 4.538614 3.902449 6.436823 8.225677 7.838475 9.075083 8.913247 7.240277 8.688573 2.470703 3.088817 0.000000 2.456895 7.021403 2.671914 2.088283 7.414129 2.177518 1.103177 2.876923 4.122779 4.053216 5.137388 6.383376 6.212709 2.607852 4.895418 3.743881 4.751069 5.345446 7.697076 6.671466 8.304204 7.891940 7.737800 9.251571 3.083575 2.577560 1.787774 0.000000 3.263963 8.808055 2.110492 3.849840 9.015988 2.497049 2.810656 1.105613 3.396603 5.447221 6.256858 7.654879 7.729303 3.992444 6.505084 2.168815 4.622972 6.072740 8.857068 7.214097 9.228482 8.561739 9.460567 10.982993 3.574656 2.440479 3.546009 2.208511 0.000000 4.595135 9.726235 2.161235 5.019509 10.018549 2.947933 3.981098 1.119491 2.667507 6.598724 7.381901 8.728231 8.779666 5.235945 7.577473 2.189639 4.181505 7.186228 9.898988 8.255818 10.250848 9.575409 10.410451 11.903427 3.736962 2.730208 4.644905 3.746745 1.777535 0.000000 6.384292 10.138567 2.103543 5.857138 10.991471 3.402101 4.567056 2.540579 1.105481 7.965970 9.045365 10.230622 9.937667 6.616149 8.600805 2.753216 2.161821 9.170612 11.527569 10.391948 12.118179 11.645413 11.059442 12.486511 3.602085 3.882210 4.671773 4.723247 3.614952 2.625113 0.000000 5.816629 9.042848 2.164182 5.172638 9.847930 2.705396 4.198785 2.938012 1.120051 7.057906 8.114442 9.185166 8.855772 5.879573 7.592233 3.901210 2.190212 8.346223 10.449710 9.562511 11.087828 10.718813 9.912253 11.298441 2.583573 2.916344 4.509176 4.641959 3.771135 2.714778 1.781625 0.000000 3.230478 4.113252 4.404064 1.019633 4.889951 3.072747 2.156561 5.239873 5.382114 2.592912 4.028266 4.700230 3.966920 2.092071 2.551286 6.403400 5.464469 4.978262 6.106017 6.380596 7.120657 7.218556 4.943693 6.431781 3.038598 3.339319 2.395944 2.964879 4.774830 5.824232 6.359962 5.570014 0.000000 4.270909 2.263025 6.404953 2.816724 2.850216 4.989730 4.196302 7.169204 7.298513 2.272330 3.382014 3.357544 2.200966 3.000199 1.089730 8.403319 7.328092 4.706711 4.665230 5.930175 5.907924 6.384358 2.891162 4.404072 4.822083 4.993367 4.438302 4.863281 6.611933 7.630986 8.319356 7.320828 2.082813 0.000000 6.332026 11.113055 2.827674 6.341531 11.730554 4.264956 4.949763 2.206289 2.955075 8.352049 9.296620 10.639759 10.542979 6.882451 9.219976 1.105519 3.983947 9.176219 11.891885 10.304895 12.319026 11.659155 11.958573 13.449565 4.917651 4.663509 5.104263 4.608028 3.104804 2.576001 2.180989 3.689131 7.057298 9.089555 0.000000 5.397255 10.288274 2.783293 5.430670 10.845816 3.943625 4.045177 2.182004 3.633399 7.431673 8.381953 9.730326 9.642677 5.949106 8.321274 1.103937 4.463131 8.280452 10.988942 9.435986 11.428528 10.786807 11.105846 12.606942 4.777852 4.465250 4.120890 3.448389 2.511847 3.106562 3.326677 4.517331 6.191404 8.218756 1.786084 0.000000 5.616231 11.215242 3.477355 6.239648 11.496878 4.600702 5.006891 2.187476 4.156143 7.904400 8.639074 10.077916 10.204619 6.444955 8.977149 1.106253 5.382669 8.282520 11.232549 9.276289 11.484890 10.673667 11.918331 13.440235 5.522568 4.723363 5.404039 4.331755 2.507081 2.508811 3.647965 4.713197 7.119902 9.045712 1.785314 1.796454 0.000000 6.295670 7.839348 2.826245 4.728417 9.181611 2.921641 3.812139 4.277989 2.205682 6.946125 8.264730 9.108361 8.416973 5.903019 7.071397 5.026562 1.105488 8.859208 10.475349 10.223632 11.376527 11.266479 8.918652 10.216531 2.183629 3.774266 3.504425 4.612639 4.893291 4.665339 3.099046 2.576543 4.722378 6.461964 4.867876 5.094805 6.083791 0.000000 6.824280 9.125908 2.774449 5.494623 10.429039 3.584637 4.239585 3.989265 2.181092 7.883439 9.189680 10.176798 9.573270 6.650019 8.171618 4.169903 1.103967 9.639307 11.563043 10.998566 12.388032 12.149566 10.217294 11.557785 3.347777 4.555236 3.757858 4.709187 4.754810 4.575123 2.500782 3.106264 5.668875 7.610374 3.817624 4.064250 5.266394 1.786674 0.000000 7.578000 9.591146 3.474085 6.316269 10.897071 4.141563 5.237438 4.631146 2.189768 8.522892 9.777372 10.704694 10.096907 7.388257 8.760876 5.037709 1.106302 10.232057 12.050082 11.550121 12.871518 12.658578 10.658879 11.942791 3.634915 4.850231 4.990940 5.834257 5.529406 4.813266 2.503095 2.509875 6.432319 8.205909 4.500316 5.280149 6.047549 1.784365 1.797311 0.000000 2.138611 6.947548 6.432276 4.094152 5.825541 5.452921 4.899839 6.086678 7.686416 2.693778 2.106357 3.531185 4.436732 2.718020 4.061047 7.204067 8.617045 1.098403 4.290742 2.156533 4.288217 3.495069 6.898051 8.265151 6.144741 4.767230 5.857974 4.563837 5.086352 6.236161 8.319305 7.619334 4.766340 4.965874 8.187436 7.297192 7.222621 8.287162 8.930282 9.565226 0.000000 6.586539 5.063625 10.355563 6.840568 2.725665 8.958215 8.277875 10.609442 11.370137 4.484726 3.560714 2.140450 2.749545 5.948367 4.107305 11.901629 11.791029 4.302138 1.102078 4.265286 2.116976 3.464359 4.050515 4.569251 9.059852 8.455485 8.871016 8.512656 9.778671 10.799863 12.299013 11.164001 6.640521 4.947517 12.769703 11.868939 12.191733 11.027487 12.191652 12.646399 5.365126 0.000000 6.813108 3.221383 9.984606 6.349691 1.021117 8.531735 7.816957 10.519131 10.887958 4.401131 4.119426 2.700013 2.083649 5.849196 3.407064 11.820335 11.045565 5.307382 2.731533 5.743697 4.069593 5.277974 2.066130 2.541418 8.421222 8.228103 8.205179 8.270420 9.807968 10.809997 11.899437 10.730177 5.856810 3.848472 12.599710 11.707912 12.287107 10.161269 11.416842 11.861433 6.209104 2.064109 0.000000 4.505737 8.476483 8.682350 6.451526 6.808833 7.765152 7.288711 8.161198 9.889717 4.659621 3.469692 4.288422 5.618355 5.063811 5.785722 9.194633 10.912862 2.132798 4.265166 1.097934 3.480222 2.130923 8.103652 9.246689 8.444301 6.977546 8.243840 6.897041 7.159047 8.156376 10.454167 9.727254 7.039015 6.829151 10.190742 9.355971 9.017628 10.605335 11.264869 11.821718 2.391918 5.323980 6.841591 0.000000 7.142346 7.312346 11.284078 8.073365 5.008444 10.003779 9.388730 11.239180 12.374364 5.636179 4.305429 3.473566 4.664802 6.906011 5.791512 12.471818 13.037629 4.282602 2.134867 3.481458 1.097628 2.137614 6.369766 6.889627 10.300363 9.335577 10.138861 9.397288 10.317414 11.316108 13.192087 12.128151 8.134833 6.794893 13.408482 12.522607 12.559461 12.407303 13.454464 13.910441 5.349852 2.341074 4.404756 4.265126 0.000000 6.384483 8.601271 10.640478 7.930408 6.507383 9.552011 9.018291 10.292868 11.798025 5.697810 4.269615 4.262345 5.691901 6.585267 6.395578 11.411630 12.695579 3.480708 3.471995 2.130681 2.131563 1.099413 7.901275 8.725719 10.066851 8.777435 9.902248 8.790349 9.314930 10.287494 12.467612 11.567433 8.282814 7.483722 12.391119 11.539883 11.308430 12.244687 13.092884 13.586718 4.284831 4.245226 6.185524 2.359337 2.363474 0.000000 8.865655 2.757899 10.880768 7.605365 3.196879 9.446159 8.912955 11.788673 11.459990 6.508105 6.806462 5.657864 4.484714 7.672391 5.136247 13.095665 11.204436 8.149671 5.978874 8.825058 7.315877 8.495215 2.154961 1.103705 8.957391 9.378423 9.004057 9.674002 11.325027 12.107661 12.553586 11.278593 6.769303 4.828502 13.677136 12.955098 13.781203 10.158621 11.598956 11.836316 8.869999 5.293184 3.320954 9.909731 7.586676 9.418204 0.000000 8.855564 2.761797 11.092049 7.590165 3.192380 9.699432 8.900054 11.963776 11.824937 6.499881 6.802835 5.657442 4.480090 7.661832 5.126847 13.156285 11.544424 8.147456 5.984679 8.826527 7.323562 8.500551 2.155177 1.103796 9.323567 9.738100 8.887638 9.557706 11.418019 12.421963 12.890339 11.801415 6.759011 4.815613 13.805356 12.877712 13.826892 10.529255 11.783634 12.277198 8.865416 5.303025 3.313869 9.910921 7.597913 9.425209 1.776266 0.000000 8.709233 3.370157 11.386727 7.827861 2.577843 9.931022 9.241480 12.118588 12.149026 6.269881 6.234823 4.876972 3.986316 7.616280 5.025722 13.410184 12.064990 7.481647 4.866395 7.940896 6.116321 7.406207 2.218012 1.104256 9.626372 9.766042 9.438614 9.839474 11.508782 12.449164 13.212034 11.997455 7.125737 5.048782 14.107569 13.246353 13.987480 11.078471 12.420268 12.798141 8.340202 4.006481 2.200334 9.038513 6.237833 8.247752 1.794519 1.794376 0.000000 C19H25N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:16,17,24,8,9,22,20,21,18,19,7,6,15,23,11,12,10,13,14,4,5,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:49O1O1NNNCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;;s10;s11;s5s12;s1s4s10;s10s13;s8;s9;s11;s12;s18;s19;s20s21;s2s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s16;s16;s16;s17;s17;s17;s18;s19;s5;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3174607 0.1016500 0.0791605 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= 18915 NPrTT= 95845 LenC2= 14887 LenP2D= 45048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.03D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1051.83586063507 -1051.86656707416 -0.030706439085 -1051.60884897607 0.257718098093 -1050.27678687621 1.332062099854 -1050.27684901960 -0.000062143390 -1049.21087678815 1.065972231456 -1047.78064890672 1.430227881425 -1045.51932336564 2.261325541084 -1051.92658244246 -6.407259076828 -1052.11743183312 -0.190849390654 -1052.25385980614 -0.136427973026 -1052.31372148506 -0.059861678917 -1052.32293121874 -0.009209733681 -1052.33218676579 -0.009255547052 -1052.33247659840 -0.000289832609 -1052.33252314276 -0.000046544352 -1052.33253383032 -0.000010687560 -1052.33253535468 -0.000001524364 -1052.33253588441 -0.000000529731 -1052.33253595374 -0.000000069325 -1052.33253596733 -0.000000013597 -1052.33253596808 -0.000000000752 -1052.33253596839 -0.000000000302 -1052.33253596833 0.000000000055 -1052.33253597 24 1.047055707380e+03 -6.300289491347e+03 2.276060357382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826542. IVT= 275492 IEndB= 275492 NGot= 4160749568 MDV= 3270243967 LenX= 3270243967 LenY= 3270159426 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.29D+03 2.02D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 4.66D+02 4.01D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.62D+00 9.38D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 6.43D-04 1.75D-03. 89 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.29D-07 3.66D-05. 12 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.19D-11 2.92D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.07D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 691 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.597 -26.109 345.038 20.512 -11.846 134.357 631.200 -138.619 834.094 68.655 -59.959 221.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3873.600S Tue May 9 12:21:22 2017 -18.74117 -18.71727 -14.05398 -14.01375 -13.97468 -10.01352 -9.99119 -9.95126 -9.94112 -9.93267 -9.93195 -9.92698 -9.92688 -9.92105 -9.92030 -9.91739 -9.91268 -9.91195 -9.91030 -9.90917 -9.90698 -9.90442 -9.87512 -9.87098 -0.95590 -0.92843 -0.87164 -0.83239 -0.81902 -0.80454 -0.75813 -0.72453 -0.69236 -0.68769 -0.67562 -0.67299 -0.65176 -0.62906 -0.59890 -0.58900 -0.57678 -0.55470 -0.54769 -0.52801 -0.51526 -0.50258 -0.49425 -0.48590 -0.47412 -0.43990 -0.43409 -0.42288 -0.41956 -0.41806 -0.41238 -0.40712 -0.39799 -0.38436 -0.37674 -0.37625 -0.37149 -0.36862 -0.36319 -0.35741 -0.35632 -0.35136 -0.34525 -0.33771 -0.33316 -0.32991 -0.32325 -0.32154 -0.31897 -0.30865 -0.30470 -0.30333 -0.29905 -0.29574 -0.27973 -0.27887 -0.27482 -0.25863 -0.22261 -0.21104 -0.20354 -0.19154 -0.17333 -0.14879 -0.11058 -0.08685 -0.04271 -0.00267 0.02579 0.05035 0.05967 0.07722 0.07968 0.09192 0.09467 0.09585 0.10118 0.10364 0.11126 0.11333 0.11758 0.12098 0.12948 0.13444 0.13630 0.14023 0.15054 0.15322 0.15719 0.16056 0.16084 0.16637 0.16781 0.17669 0.17754 0.18313 0.18879 0.19145 0.19567 0.19605 0.19963 0.20168 0.20981 0.21347 0.21404 0.21903 0.22227 0.22775 0.23321 0.23825 0.23922 0.24804 0.25203 0.25342 0.25746 0.26685 0.27258 0.27402 0.28000 0.28241 0.28669 0.29888 0.30499 0.30693 0.31297 0.31346 0.31935 0.31968 0.32854 0.33341 0.33883 0.34189 0.34332 0.35037 0.35420 0.35780 0.36460 0.36814 0.37294 0.37615 0.37883 0.38447 0.39098 0.39244 0.39644 0.40309 0.41409 0.41841 0.42030 0.42452 0.43316 0.44574 0.45400 0.45859 0.46195 0.46670 0.47272 0.47594 0.48336 0.48961 0.50493 0.50872 0.51795 0.52730 0.53724 0.55737 0.56069 0.57401 0.58147 0.59005 0.59183 0.60908 0.62165 0.64482 0.65925 0.66442 0.68136 0.68529 0.70793 0.71403 0.75987 0.76372 0.76828 0.77324 0.79516 0.80842 0.81323 0.81890 0.84650 0.85785 0.86400 0.88548 0.89053 0.89787 0.91018 0.91682 0.91996 0.92568 0.93304 0.94983 0.95617 0.96929 0.97450 0.98602 0.99966 1.02500 1.04005 1.04749 1.04855 1.06277 1.07795 1.08186 1.09080 1.10176 1.10294 1.11429 1.12091 1.13126 1.13498 1.13962 1.14969 1.15716 1.17598 1.18946 1.20773 1.21080 1.21371 1.23353 1.25512 1.28292 1.30220 1.32543 1.37719 1.38366 1.39710 1.43061 1.43491 1.47831 1.50542 1.57195 1.66694 1.77971 22.26395 22.41372 22.48038 22.50979 22.54206 22.55224 22.55380 22.56707 22.58915 22.60235 22.63396 22.64155 22.65379 22.66359 22.66563 22.68701 22.75424 22.77156 22.80202 31.48731 31.51518 31.55329 41.53845 41.59503 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 O O 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 -0.320862 -0.261166 -0.106167 -0.371897 -0.417924 -0.345098 -0.402161 -0.337071 -0.325817 0.134822 0.264228 0.265977 0.139155 0.150454 -0.535819 -0.672476 -0.673330 -0.371287 -0.351457 -0.219320 -0.260368 -0.161808 0.215977 -0.786496 0.196261 0.233934 0.233330 0.244232 0.234621 0.187883 0.204574 0.187476 0.313582 0.281850 0.203949 0.226068 0.206135 0.207029 0.227496 0.205029 0.311237 0.188553 0.296556 0.213232 0.208057 0.208872 0.258798 0.258923 0.212236 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 O N N N C C C C C C C C C C C C C C C C C C C -0.320862 -0.261166 -0.106167 -0.058315 -0.121368 0.085096 0.075401 0.085433 0.066233 0.134822 0.264228 0.265977 0.139155 0.150454 -0.253969 -0.036324 -0.033776 -0.060050 -0.162905 -0.006088 -0.052312 0.047064 0.215977 -0.056539 0.00000 2.00640216e+00 -4.66163158e-02 6.37943269e-01 3.45597156e+02 -2.61092941e+01 3.45037959e+02 2.05121531e+01 -1.18458064e+01 1.34357042e+02 -4.9267 -4.1134 -0.0005 -0.0003 0.0006 1.3757 17.5089 20.7740 25.4237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7724 20.5043 25.2745 40.8332 48.5915 55.5730 60.6276 72.9891 77.4939 87.3649 98.8856 101.1525 143.7253 162.6970 178.3955 187.7869 209.3961 219.3285 245.9164 265.9768 282.5797 300.1732 305.5258 316.7917 331.2093 333.8944 383.0922 390.3960 405.9473 434.4806 450.7071 463.3990 474.5619 507.8896 526.2149 541.3359 575.5458 582.0894 591.3234 610.5193 633.3082 689.7521 705.8021 718.8892 751.8026 753.1702 762.4610 772.3172 795.6358 797.6290 803.2260 862.9102 871.4004 897.2834 904.0120 917.0387 928.1551 944.0862 956.4088 985.7279 989.4398 995.8738 1023.3030 1030.5964 1038.5048 1038.6075 1066.8432 1069.5420 1072.2112 1077.7752 1085.1096 1089.5573 1124.4612 1149.4476 1176.3588 1206.4554 1208.1914 1232.5721 1236.2023 1245.2341 1256.8185 1282.1896 1292.1855 1303.7492 1312.0069 1326.4887 1331.2374 1363.6557 1372.9048 1380.7808 1386.5019 1387.5007 1388.3777 1391.0059 1396.2967 1428.5768 1436.1849 1441.0272 1448.2387 1448.3917 1462.6667 1464.6736 1469.8229 1472.4139 1480.3321 1484.5844 1486.8119 1490.7385 1492.9391 1508.2856 1543.2013 1551.2140 1566.2679 1605.3265 1608.3021 1619.8304 2852.1592 2864.0312 2907.6648 2980.7445 2981.4062 2993.1835 3023.0824 3028.5888 3032.0582 3036.2124 3060.7074 3072.4923 3074.0815 3089.4956 3090.2230 3091.5001 3094.2131 3094.9658 3095.8588 3105.3320 3122.3588 3135.8010 3210.2373 3541.5314 3571.6833 4.3388 3.8707 4.6293 4.6633 1.7504 2.9243 3.3679 2.2281 2.9762 3.4968 2.8759 2.5627 3.4690 3.7310 1.7764 3.6745 2.4257 1.5256 3.4579 2.3144 2.1220 2.4748 3.0218 3.1233 3.7839 3.8440 4.5730 3.7741 3.5393 5.9330 3.4342 3.8560 3.5185 1.4625 2.9659 4.0811 2.2392 5.4404 3.2770 1.4949 2.7820 5.8876 3.2605 2.0547 2.5718 1.6956 4.0682 4.7462 1.2945 1.4942 1.3316 1.4170 5.3731 3.7779 1.4820 2.1838 4.5576 3.1533 1.4050 1.8906 2.2788 1.3564 3.4031 1.3624 2.4296 1.9169 1.9057 3.4427 2.7811 1.8800 2.1538 3.5760 1.8060 1.6142 1.7755 2.0836 2.2314 1.3394 2.2419 1.7325 1.6871 1.1559 1.2144 1.1601 1.3289 1.7486 1.3812 1.3278 1.3052 1.3651 1.2805 1.8997 1.2363 1.6443 1.8398 2.1688 2.1501 1.4517 1.7687 1.1886 1.0536 1.0587 1.1055 1.0631 1.0530 1.0789 1.4519 1.2216 1.2135 2.7457 3.3230 7.4804 5.7738 5.6382 6.1577 5.2733 1.0720 1.0714 1.0693 1.0357 1.0357 1.0363 1.0599 1.0871 1.0882 1.0910 1.0854 1.0986 1.0979 1.1003 1.1004 1.1049 1.1002 1.0844 1.0981 1.0896 1.0915 1.0954 1.0964 1.0762 1.0775 0.0006 0.0010 0.0017 0.0046 0.0024 0.0053 0.0073 0.0070 0.0105 0.0157 0.0166 0.0154 0.0422 0.0582 0.0333 0.0763 0.0627 0.0432 0.1232 0.0965 0.0998 0.1314 0.1662 0.1847 0.2446 0.2525 0.3954 0.3389 0.3436 0.6599 0.4110 0.4879 0.4669 0.2223 0.4839 0.7046 0.4370 1.0861 0.6751 0.3283 0.6574 1.6504 0.9570 0.6256 0.8564 0.5667 1.3934 1.6680 0.4828 0.5601 0.5062 0.6217 2.4039 1.7921 0.7136 1.0820 2.3133 1.6559 0.7572 1.0824 1.3144 0.7926 2.0996 0.8525 1.5438 1.2183 1.2779 2.3203 1.8838 1.2866 1.4942 2.5012 1.3454 1.2565 1.4476 1.7869 1.9191 1.1989 2.0186 1.5828 1.5701 1.1196 1.1947 1.1618 1.3477 1.8128 1.4422 1.4547 1.4494 1.5334 1.4503 2.1548 1.4041 1.8745 2.1133 2.6078 2.6129 1.7761 2.1857 1.4692 1.3281 1.3381 1.4071 1.3579 1.3596 1.4010 1.8910 1.5995 1.5936 3.6802 4.6626 10.6051 8.3453 8.5609 9.3844 8.1522 5.1381 5.1781 5.3263 5.4215 5.4240 5.4700 5.7070 5.8747 5.8945 5.9260 5.9911 6.1103 6.1130 6.1880 6.1912 6.2220 6.2059 6.1198 6.2010 6.1909 6.2693 6.3461 6.6571 7.9527 8.0990 2.2349 0.4957 2.2552 3.4191 2.1707 11.5346 1.3529 0.3925 0.8318 1.8312 1.9174 0.1829 1.5533 0.2153 3.8038 1.4542 1.5496 0.6806 1.0481 4.3601 0.6418 0.7854 4.9664 3.5141 4.7671 5.2752 4.1335 1.2264 3.5605 5.3375 14.1597 9.3399 8.5525 61.5869 36.2537 33.7092 0.5627 2.0345 1.7446 57.0447 22.9544 1.8158 3.0211 1.3151 1.8938 72.5757 25.6440 1.4455 10.5160 20.3851 3.0130 0.0101 2.7710 4.6210 32.2269 1.3751 4.5956 12.4895 3.1971 20.0722 2.9699 2.5197 3.7233 3.1145 13.8403 20.3616 18.3871 3.8616 46.7515 26.8922 2.5976 2.3615 9.2277 0.3889 24.9066 20.2636 91.8190 1.0944 86.7343 93.8969 124.9815 7.0889 17.8379 11.5316 6.7477 3.2670 5.5768 5.0900 2.7067 1.9841 47.8767 243.0656 36.7943 69.0083 0.7262 111.8637 36.6516 15.1129 5.2271 16.7686 9.3425 1.6805 11.6495 15.3939 7.3609 5.6862 245.4423 73.0534 80.5436 267.7745 131.4322 71.0726 75.7795 59.7567 209.3732 76.2724 54.9359 134.4067 70.3373 42.2055 29.1120 16.2375 45.1498 1.5601 23.6203 25.7254 29.0179 26.8357 97.0489 41.1876 46.2669 14.8655 19.5526 8.6866 7.9333 20.8143 15.5770 54.4002 4.1721 7.1419 15.5261 8 8 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 0.00 -0.06 0.17 -0.07 -0.01 0.07 -0.01 0.04 -0.02 0.00 -0.08 -0.03 -0.03 0.01 0.04 -0.01 0.03 -0.03 0.00 -0.09 -0.03 -0.04 0.04 0.10 -0.01 0.14 -0.09 0.00 -0.04 0.05 0.03 -0.03 0.00 0.02 -0.01 -0.02 -0.01 -0.01 0.03 0.00 -0.06 0.07 -0.02 -0.03 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