Gaussian 09 GINC-KIMIK2024 CBGUSER 000052740 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:12,17,18,21,22,19,20,15,16,13,14,6,4,5,11,3,9,10,7,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47NC3CCCCC3C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s2;s2;s4s7;s5s8;s2s6;s3;s7;s8;s9;s10;s1;s1;s13;s14;s15s19;s16s20;s3;s4;s4;s5;s5;s6;s6;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19893.inp" -scrdir="/scratch/" chk=000052740.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 000052740 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 14 12 12 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 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 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 2 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 3 17 18 7 8 11 6 12 23 5 9 24 25 10 26 27 11 28 29 9 13 10 14 15 16 30 31 32 33 19 34 20 35 21 36 22 37 38 39 40 41 42 43 21 44 22 45 46 47 1.4651 1.4615 1.4614 1.4871 1.4779 1.3475 1.538 1.5288 1.0998 1.5293 1.5186 1.0988 1.0986 1.5071 1.0976 1.0974 1.4968 1.095 1.095 1.4127 1.4127 1.4048 1.4033 1.4129 1.4021 1.0882 1.0947 1.0954 1.0963 1.3946 1.0888 1.3945 1.0875 1.3932 1.0888 1.3949 1.0871 1.0943 1.0962 1.0969 1.0974 1.0963 1.0948 1.386 1.0858 1.3924 1.086 1.0857 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 17 7 7 8 1 1 1 6 6 12 5 5 5 9 9 24 4 4 4 10 10 26 3 3 3 11 11 28 2 2 9 2 2 10 4 4 7 5 5 8 2 2 6 3 3 3 31 31 32 7 7 19 8 8 20 9 9 21 10 10 22 1 1 1 38 38 39 1 1 1 41 41 42 13 13 21 14 14 22 15 15 19 16 16 20 1 1 1 2 2 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 18 18 8 11 11 6 12 23 12 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 9 13 13 10 14 14 7 15 15 8 16 16 6 30 30 31 32 33 32 33 33 19 34 34 20 35 35 21 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 22 45 45 19 46 46 20 47 47 110.3601 110.3636 110.5602 123.8438 119.4543 116.5296 108.879 108.6877 110.3489 112.6001 108.3345 107.987 119.0583 106.3429 109.1984 107.3368 107.4967 106.7946 111.848 108.4357 111.2912 109.3273 109.9991 105.7265 112.6664 107.1598 110.6296 113.0775 104.4119 108.8722 123.1201 118.1579 118.6729 119.4435 120.8636 119.6921 126.1061 115.2911 118.5719 120.1389 120.457 119.4033 123.7213 120.1535 116.0651 112.5027 111.3101 111.6643 105.4196 108.5936 107.009 121.6141 120.7303 117.6501 120.3381 120.9811 118.6706 121.7789 119.8774 118.3433 120.5075 120.4644 119.0277 112.1873 112.5297 110.4268 109.2252 104.5552 107.5165 110.4026 112.8179 112.0917 107.1555 104.0228 109.8773 119.7453 120.0503 120.2021 120.0184 119.9694 120.0115 119.6081 120.1238 120.2657 120.0396 119.9652 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 3 3 3 18 18 18 3 3 3 17 17 17 8 8 11 11 7 7 11 11 7 7 8 8 1 1 1 12 12 12 23 23 23 1 1 1 6 6 6 23 23 23 9 9 9 24 24 24 25 25 25 5 5 24 24 25 25 4 4 26 26 27 27 3 3 28 28 29 29 2 2 13 13 2 2 9 9 2 2 14 14 2 2 10 10 4 4 7 7 5 5 8 8 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 13 13 44 44 14 14 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 3 3 3 3 3 3 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 6 12 23 6 12 23 38 39 40 38 39 40 41 42 43 41 42 43 9 13 9 13 10 14 10 14 6 30 6 30 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 10 26 27 10 26 27 10 26 27 7 15 7 15 7 15 8 16 8 16 8 16 2 30 2 30 2 30 4 15 4 15 19 34 19 34 5 16 5 16 20 35 20 35 21 36 21 36 22 37 22 37 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 15 46 15 46 16 47 16 47 177.0154 -59.9997 58.2382 54.5148 177.4997 -64.2624 70.5645 -53.0894 -173.2353 -167.0503 69.2959 -50.8501 168.7701 48.9079 -75.7636 46.387 -73.4753 161.8532 41.2242 -136.1906 -133.8342 48.7509 -60.1056 119.5552 115.0855 -65.2537 179.998 -2.9332 4.5845 -178.3468 -178.2199 56.7834 -61.7695 61.1735 -63.8232 177.624 -58.188 176.8153 58.2625 70.9076 -171.0242 -51.4988 -168.3761 -50.3079 69.2175 -48.8128 69.2554 -171.2192 -69.3712 169.9971 54.1135 169.4183 48.7866 -67.0971 54.524 -66.1077 178.0087 17.899 -164.1648 138.6081 -43.4557 -106.8233 71.113 68.1398 -111.5267 -171.7489 8.5847 -56.0708 124.2628 -150.5665 32.255 -28.8659 153.9556 89.3315 -87.847 -0.0421 -177.9174 177.3602 -0.5151 178.5655 -0.5701 1.0331 -178.1025 0.3436 -179.9864 -179.3213 0.3487 -179.9998 -1.1823 -0.3399 178.4776 -178.4291 1.3315 -0.3277 179.433 179.5276 -0.2611 -0.1413 -179.93 -0.6921 179.8624 178.4691 -0.9764 0.1189 179.8121 -178.7256 0.9675 0.6823 -179.8831 -179.0819 0.3527 -0.0798 -179.8907 179.7119 -0.0991 -0.1706 -179.6044 179.2741 -0.1598 0.0916 179.9025 -179.6014 0.2095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 14802 LenP2D= 46624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.36D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00275 0.00361 0.00432 0.00662 0.00802 0.00965 0.01184 0.01307 0.01418 0.01545 0.01605 0.01733 0.01827 0.01880 0.02034 0.02051 0.02069 0.02096 0.02109 0.02135 0.02168 0.02177 0.02181 0.02196 0.02210 0.02235 0.02529 0.02824 0.03168 0.03426 0.04130 0.04294 0.05182 0.05203 0.05376 0.05431 0.05474 0.05773 0.06006 0.06389 0.07035 0.07082 0.07508 0.07523 0.09150 0.09200 0.09339 0.10192 0.12077 0.12799 0.14959 0.15711 0.15828 0.15942 0.15975 0.15988 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16009 0.16038 0.16043 0.16113 0.16160 0.16338 0.16862 0.17963 0.20987 0.21999 0.22000 0.22066 0.22186 0.22615 0.22697 0.23014 0.24072 0.24622 0.24697 0.24810 0.26209 0.28439 0.29121 0.29863 0.29962 0.30695 0.32025 0.32893 0.33520 0.33732 0.33785 0.33826 0.33927 0.33952 0.33974 0.34013 0.34061 0.34104 0.34134 0.34176 0.34242 0.34302 0.34337 0.34702 0.34937 0.34949 0.34965 0.35106 0.35138 0.35204 0.35272 0.35288 0.35306 0.35568 0.35945 0.38375 0.39094 0.40159 0.40652 0.41316 0.41676 0.43038 0.44001 0.44745 0.45508 0.45878 0.45959 0.46672 0.47304 0.48277 0.59562 RFO step: Lambda=-1.72130079D-08. 1 2 0.00057516 0.00000023 0.00000015 0.00000003 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 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 2.82870 2.79775 2.79750 2.84572 2.83618 2.59153 2.95106 2.91742 2.12662 2.92637 2.89712 2.09455 2.09750 2.86634 2.08996 2.09369 2.85752 2.08628 2.09488 2.70500 2.69849 2.69052 2.67911 2.68633 2.67396 2.08221 2.08492 2.08704 2.08967 2.65981 2.07013 2.66983 2.07104 2.66116 2.07477 2.67183 2.07329 2.08072 2.11782 2.08807 2.08729 2.11843 2.08298 2.67084 2.07055 2.67064 2.07056 2.07052 2.07088 1.99894 1.96608 1.91584 2.06767 2.08910 2.12536 1.92309 1.95804 1.91370 1.90033 1.88302 1.88375 2.06016 1.89149 1.88525 1.87848 1.88966 1.84793 1.95211 1.89078 1.90615 1.91828 1.92469 1.86968 1.96124 1.89270 1.90474 1.95085 1.89130 1.85989 2.17785 2.04188 2.06331 2.09185 2.10876 2.08257 2.19820 2.01585 2.06909 2.07467 2.12407 2.08418 2.23247 2.04634 2.00381 1.96754 1.90348 1.92333 1.88050 1.90073 1.88612 2.13551 2.06350 2.08364 2.11021 2.07727 2.09561 2.13832 2.06353 2.08132 2.11168 2.07969 2.09180 1.93413 1.98361 1.89675 1.88962 1.87619 1.87992 1.90812 1.97174 1.93978 1.88413 1.87350 1.88321 2.08216 2.09622 2.10469 2.09010 2.09392 2.09917 2.07793 2.09942 2.10583 2.08762 2.09683 2.09874 -2.85604 -0.73572 1.35711 1.22121 -2.94165 -0.84882 1.07161 -1.06088 3.12950 -2.97989 1.17081 -0.92200 -3.09529 1.08951 -1.03030 0.93809 -1.16030 3.00308 0.78140 -2.34096 -2.40875 0.75208 -1.12196 2.02368 2.06924 -1.06830 -3.11350 0.06657 -0.02211 -3.12523 -2.92633 1.19150 -0.82800 1.20255 -0.96280 -2.98231 -0.83759 -3.00294 1.26074 1.19449 -3.00079 -0.93305 -2.95539 -0.86748 1.20026 -0.91571 1.17220 -3.04325 -1.17569 2.99059 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0.00084 0.00078 0.00083 0.00067 0.00062 0.00067 -0.00002 -0.00007 -0.00009 0.00008 0.00003 0.00001 0.00017 0.00013 0.00019 -0.00005 -0.00009 -0.00003 0.00003 0.00013 0.00001 0.00011 -0.00003 0.00005 -0.00002 0.00006 -0.00014 -0.00012 -0.00016 -0.00014 -0.00012 -0.00006 -0.00009 -0.00008 -0.00002 -0.00004 -0.00014 -0.00008 -0.00010 -0.00006 -0.00008 -0.00008 -0.00019 -0.00021 -0.00021 -0.00011 -0.00013 -0.00013 0.00015 0.00016 0.00018 0.00017 0.00018 0.00020 0.00018 0.00018 0.00021 -0.00012 -0.00016 -0.00013 -0.00016 -0.00014 -0.00017 -0.00011 -0.00015 -0.00012 -0.00016 -0.00015 -0.00019 0.00005 0.00003 -0.00003 -0.00005 0.00004 0.00002 0.00003 0.00007 -0.00007 -0.00003 -0.00004 -0.00003 0.00005 0.00006 0.00002 0.00006 -0.00006 -0.00002 -0.00006 -0.00002 0.00002 0.00006 0.00004 0.00002 0.00001 -0.00001 0.00004 0.00006 0.00000 0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 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0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 2.82874 2.79766 2.79752 2.84575 2.83619 2.59156 2.95113 2.91738 2.12661 2.92638 2.89716 2.09456 2.09751 2.86637 2.08998 2.09370 2.85756 2.08627 2.09488 2.70501 2.69849 2.69052 2.67913 2.68635 2.67399 2.08223 2.08495 2.08707 2.08968 2.65985 2.07014 2.66986 2.07104 2.66119 2.07478 2.67186 2.07330 2.08074 2.11784 2.08811 2.08732 2.11844 2.08301 2.67088 2.07057 2.67068 2.07058 2.07053 2.07090 1.99923 1.96605 1.91592 2.06772 2.08912 2.12529 1.92289 1.95806 1.91372 1.90043 1.88308 1.88377 2.06020 1.89150 1.88522 1.87844 1.88966 1.84794 1.95214 1.89077 1.90614 1.91826 1.92469 1.86967 1.96129 1.89264 1.90466 1.95083 1.89137 1.85994 2.17779 2.04193 2.06332 2.09188 2.10871 2.08259 2.19822 2.01582 2.06910 2.07468 2.12407 2.08417 2.23243 2.04637 2.00382 1.96752 1.90357 1.92340 1.88044 1.90071 1.88605 2.13550 2.06352 2.08362 2.11021 2.07729 2.09559 2.13831 2.06354 2.08132 2.11168 2.07970 2.09180 1.93417 1.98371 1.89673 1.88960 1.87611 1.87988 1.90816 1.97177 1.93977 1.88412 1.87351 1.88314 2.08216 2.09621 2.10469 2.09009 2.09392 2.09918 2.07793 2.09942 2.10583 2.08762 2.09684 2.09873 -2.85507 -0.73475 1.35813 1.22186 -2.94101 -0.84813 1.07133 -1.06124 3.12913 -2.97991 1.17070 -0.92211 -3.09460 1.09015 -1.02958 0.93835 -1.16007 3.00338 0.78139 -2.34090 -2.40869 0.75220 -1.12199 2.02371 2.06914 -1.06834 -3.11367 0.06638 -0.02222 -3.12535 -2.92642 1.19145 -0.82803 1.20250 -0.96282 -2.98230 -0.83774 -3.00306 1.26064 1.19429 -3.00100 -0.93326 -2.95575 -0.86786 1.19989 -0.91595 1.17194 -3.04350 -1.17564 2.99066 0.95984 2.96816 0.85128 -1.17954 0.97360 -1.14329 3.10908 0.21329 -2.91766 2.35927 -0.77169 -1.93371 1.21852 1.23357 -1.88304 -2.94870 0.21787 -0.89127 2.27530 -2.25923 0.84469 -0.12657 2.97735 1.91789 -1.26137 0.02076 -3.13177 -3.14035 -0.00969 3.13595 0.02995 0.01235 -3.09365 0.03181 -3.13418 -3.11383 0.00336 3.13914 -0.01703 0.00163 3.12865 3.13534 -0.00019 0.00355 -3.13198 3.11142 -0.03476 -0.00506 3.13195 -0.00828 -3.13303 3.09732 -0.02743 -0.00501 3.13685 -3.13187 0.00998 0.00062 3.13761 3.13609 -0.01011 0.00170 -3.14081 -3.13527 0.00540 0.00161 -3.13536 3.12628 -0.01069 0.00332 -3.13735 -3.13853 0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.003460 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.423263e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 3 17 18 7 8 11 6 12 23 5 9 24 25 10 26 27 11 28 29 9 13 10 14 15 16 30 31 32 33 19 34 20 35 21 36 22 37 38 39 40 41 42 43 21 44 22 45 46 47 1.4969 1.4805 1.4804 1.5059 1.5008 1.3714 1.5616 1.5438 1.1254 1.5486 1.5331 1.1084 1.11 1.5168 1.106 1.1079 1.5121 1.104 1.1086 1.4314 1.428 1.4238 1.4177 1.4215 1.415 1.1019 1.1033 1.1044 1.1058 1.4075 1.0955 1.4128 1.0959 1.4082 1.0979 1.4139 1.0971 1.1011 1.1207 1.105 1.1045 1.121 1.1023 1.4133 1.0957 1.4132 1.0957 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 17 7 7 8 1 1 1 6 6 12 5 5 5 9 9 24 4 4 4 10 10 26 3 3 3 11 11 28 2 2 9 2 2 10 4 4 7 5 5 8 2 2 6 3 3 3 31 31 32 7 7 19 8 8 20 9 9 21 10 10 22 1 1 1 38 38 39 1 1 1 41 41 42 13 13 21 14 14 22 15 15 19 16 16 20 1 1 1 2 2 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 18 18 8 11 11 6 12 23 12 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 9 13 13 10 14 14 7 15 15 8 16 16 6 30 30 31 32 33 32 33 33 19 34 34 20 35 35 21 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 22 45 45 19 46 46 20 47 47 114.5311 112.648 109.7698 118.4685 119.6966 121.7742 110.1847 112.1875 109.6472 108.8809 107.8894 107.9309 118.0385 108.3744 108.017 107.6291 108.2693 105.8788 111.8474 108.3337 109.2141 109.9094 110.2767 107.1246 112.3709 108.4436 109.1337 111.7754 108.3637 106.564 124.7814 116.9908 118.2189 119.8541 120.8228 119.3226 125.9473 115.4996 118.5504 118.87 121.7001 119.4146 127.9109 117.2466 114.8097 112.7316 109.0614 110.1988 107.7446 108.9039 108.0669 122.3555 118.2298 119.3837 120.9061 119.019 120.0696 122.5166 118.2317 119.2508 120.9903 119.1577 119.8515 110.8175 113.6524 108.6757 108.2671 107.4976 107.7116 109.3274 112.9724 111.1415 107.9525 107.3435 107.8997 119.2989 120.1043 120.5897 119.7537 119.9726 120.2737 119.0564 120.288 120.6551 119.6117 120.1394 120.2489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 18 18 18 3 3 3 18 18 18 3 3 3 17 17 17 8 8 11 11 7 7 11 11 7 7 8 8 1 1 1 12 12 12 23 23 23 1 1 1 6 6 6 23 23 23 9 9 9 24 24 24 25 25 25 5 5 24 24 25 25 4 4 26 26 27 27 3 3 28 28 29 29 2 2 13 13 2 2 9 9 2 2 14 14 2 2 10 10 4 4 7 7 5 5 8 8 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 13 13 44 44 14 14 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 3 3 3 3 3 3 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 6 12 23 6 12 23 38 39 40 38 39 40 41 42 43 41 42 43 9 13 9 13 10 14 10 14 6 30 6 30 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 10 26 27 10 26 27 10 26 27 7 15 7 15 7 15 8 16 8 16 8 16 2 30 2 30 2 30 4 15 4 15 19 34 19 34 5 16 5 16 20 35 20 35 21 36 21 36 22 37 22 37 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 15 46 15 46 16 47 16 -163.6388 -42.1536 77.7569 69.9705 -168.5443 -48.6339 61.3987 -60.7838 179.307 -170.7351 67.0825 -52.8267 -177.3472 62.4243 -59.0316 53.7484 -66.4801 172.0641 44.7706 -134.1273 -138.011 43.0911 -64.2835 115.9484 118.5588 -61.2092 -178.3903 3.8142 -1.2668 -179.0623 -167.6661 68.2682 -47.4408 68.9011 -55.1646 -170.8736 -47.9903 -172.0561 72.235 68.4391 -171.9326 -53.4598 -169.3314 -49.703 68.7698 -52.4664 67.162 -174.3652 -67.3623 171.3484 54.9901 170.059 48.7697 -67.5886 55.7787 -65.5106 178.1311 12.2201 -167.1679 135.1751 -44.2129 -110.7939 69.8181 70.6855 -107.8829 -168.9405 12.4911 -51.0577 130.3739 -129.427 48.4139 -7.2307 170.6101 109.9031 -72.2561 1.1902 -179.4387 -179.9243 -0.5532 179.6773 1.7162 0.7046 -177.2566 1.819 -179.5793 -178.4095 0.1922 179.8626 -0.9744 0.0933 179.2564 179.6388 -0.0131 0.2029 -179.4491 178.2718 -1.9926 -0.289 179.4466 -0.4726 -179.5087 177.4658 -1.5703 -0.2862 179.7284 -179.4405 0.5741 0.0352 179.7731 179.6838 -0.5784 0.0973 -179.9553 -179.6364 0.311 0.0921 -179.6448 179.1234 -0.6135 0.19 -179.7573 -179.8246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:12,17,18,21,22,19,20,15,16,13,14,6,4,5,11,3,9,10,7,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47NC3CCCCC3C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s2;s2;s4s7;s5s8;s2s6;s3;s7;s8;s9;s10;s1;s1;s13;s14;s15s19;s16s20;s3;s4;s4;s5;s5;s6;s6;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.910871 0.000000 1.465060 3.753995 0.000000 7.424257 3.120146 6.291331 0.000000 6.366913 2.888083 5.401942 1.529289 0.000000 2.443362 2.509078 1.537998 5.299050 4.482821 0.000000 6.210533 1.487122 4.919205 2.613425 3.123707 3.862285 0.000000 5.076673 1.477916 4.245527 3.153376 2.524077 2.841455 2.616077 0.000000 7.241814 2.550075 5.966128 1.518576 2.626922 4.963974 1.412662 3.197061 0.000000 5.802326 2.489771 5.029379 2.515053 1.507096 3.836185 3.239790 1.404826 3.225901 0.000000 3.789353 1.347458 2.525905 4.250016 3.800615 1.496816 2.449053 2.403927 3.637981 3.446075 0.000000 2.432895 4.079504 1.528813 5.952210 4.984383 2.551452 5.053389 4.592097 5.821852 5.001825 3.053285 0.000000 6.700897 2.487944 5.367991 3.871921 4.528640 4.433883 1.412656 3.758474 2.430274 4.591992 2.988750 5.680167 0.000000 5.061141 2.506286 4.541226 4.434677 3.810891 3.038268 3.688004 1.403327 4.417957 2.428150 3.086557 5.240730 4.555131 0.000000 8.486997 3.820391 7.147521 2.477022 3.861710 6.219866 2.429214 4.556782 1.412902 4.575308 4.804988 6.968689 2.766227 5.690648 0.000000 6.419021 3.773982 5.915461 3.535715 2.525714 4.729877 4.567764 2.423487 4.462103 1.402051 4.648165 5.933427 5.881140 2.788301 5.723955 0.000000 1.461475 6.130808 2.402541 8.518719 7.460618 3.752919 7.317303 6.427473 8.319453 7.071870 4.925124 2.838771 7.721639 6.507023 9.499573 7.714335 0.000000 1.461427 5.243683 2.402553 8.048928 7.089021 2.790557 6.575475 5.333535 7.743344 6.277922 4.176298 3.742679 6.908908 4.958955 8.970075 6.802741 2.402468 0.000000 8.027304 3.786767 6.655745 4.334048 5.330405 5.807140 2.450706 4.966455 2.822071 5.615115 4.341516 6.844996 1.394606 5.799371 2.402055 6.877473 8.976692 8.261338 0.000000 5.762181 3.784843 5.508212 5.076981 4.310701 4.113495 4.892774 2.427146 5.381644 2.803636 4.388835 6.134286 5.850043 1.394541 6.642850 2.414299 7.202767 5.616822 7.024874 0.000000 8.833367 4.307800 7.446899 3.788515 5.061112 6.577209 2.822798 5.291618 2.451639 5.609112 5.093538 7.417193 2.404965 6.282929 1.393175 6.811628 9.793688 9.200600 1.385980 7.370750 0.000000 6.401363 4.277838 6.124422 4.711639 3.809818 4.845379 5.250470 2.799947 5.400027 2.428367 5.028975 6.440980 6.413712 2.413767 6.657460 1.394858 7.774417 6.509142 7.495186 1.392378 7.602001 0.000000 2.115820 4.086490 1.099844 6.762051 6.070801 2.153904 5.049345 4.856784 6.205529 5.773575 2.744619 2.141354 5.209730 5.152509 7.250461 6.770266 2.646495 2.695270 6.423143 6.250397 7.348063 6.977949 0.000000 8.062321 4.014997 6.892561 1.098835 2.119402 6.073711 3.372431 4.170023 2.123204 3.424221 5.004540 6.338827 4.499390 5.489115 2.605279 4.348459 9.042800 8.816815 4.738850 6.100307 3.964565 5.622456 7.339317 0.000000 8.136475 3.699232 7.081605 1.098623 2.156543 5.945422 3.206600 3.431743 2.125141 2.712579 4.960526 6.866581 4.375369 4.502403 2.806771 3.395128 9.316120 8.641568 4.740559 4.938282 4.103421 4.474728 7.582855 1.764096 0.000000 7.006063 3.963686 6.161782 2.145968 1.097625 5.340810 4.193005 3.416705 3.521601 2.138012 4.814577 5.595951 5.589173 4.563687 4.592917 2.592251 8.043185 7.803678 6.305152 4.786959 5.888782 3.983610 6.914715 2.350772 2.508544 0.000000 5.698555 2.786649 4.666243 2.182136 1.097382 3.999835 3.133575 2.799528 2.884492 2.146356 3.348528 4.049444 4.459448 4.132774 4.114327 3.263664 6.666475 6.577926 5.327466 4.802582 5.186625 4.455593 5.315817 2.514380 3.079285 1.749853 0.000000 2.622977 2.728377 2.134981 5.103270 4.048825 1.094978 4.187364 2.496667 5.079401 3.241006 2.173549 2.789153 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-43.5297 1.7142 -1.1885 -1544.0525 -1245.7410 -639.1254 -5.9393 -16.9846 29.2450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:12,17,18,21,22,19,20,15,16,13,14,6,4,5,11,3,9,10,7,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47NC3CCCCC3C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s2;s2;s4s7;s5s8;s2s6;s3;s7;s8;s9;s10;s1;s1;s13;s14;s15s19;s16s20;s3;s4;s4;s5;s5;s6;s6;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.013503 0.000000 1.496883 3.733368 0.000000 7.615406 3.190547 6.257122 0.000000 6.573295 2.903644 5.331602 1.548570 0.000000 2.508488 2.591438 1.561633 5.509804 4.694231 0.000000 6.299108 1.505892 4.921109 2.641183 3.119812 3.941536 0.000000 5.388728 1.500842 4.336853 3.188456 2.532425 3.092022 2.583585 0.000000 7.377598 2.603067 5.960869 1.533088 2.642042 5.109757 1.431422 3.185766 0.000000 6.141496 2.531214 5.079021 2.539086 1.516802 4.121677 3.229291 1.423764 3.221227 0.000000 3.848320 1.371377 2.553969 4.374027 3.908205 1.512136 2.488887 2.510141 3.727503 3.585440 0.000000 2.523783 3.888337 1.543833 5.674078 4.574553 2.526354 4.988868 4.312331 5.706825 4.618107 3.093696 0.000000 6.722709 2.501744 5.395313 3.909814 4.540501 4.435376 1.427978 3.732423 2.453794 4.593529 2.975277 5.764029 0.000000 5.503456 2.538299 4.759779 4.470144 3.834002 3.326273 3.649475 1.417726 4.392486 2.452363 3.189543 5.031496 4.506920 0.000000 8.588397 3.872688 7.141939 2.499519 3.897233 6.338201 2.452505 4.545218 1.421546 4.576912 4.876726 6.929605 2.786074 5.650373 0.000000 6.883575 3.825612 6.034395 3.553097 2.560962 5.070257 4.552137 2.451162 4.442232 1.414999 4.805887 5.537032 5.870726 2.813010 5.700154 0.000000 1.480505 6.181574 2.504552 8.470582 7.345394 3.843886 7.403371 6.548541 8.360452 7.097847 5.051478 2.874647 7.881190 6.783553 9.554567 7.794817 0.000000 1.480372 5.606638 2.477648 8.507739 7.621131 3.071349 6.809789 6.111307 8.046315 7.087549 4.336728 3.841939 6.954193 6.030004 9.164722 7.859199 2.421992 0.000000 8.038419 3.822510 6.684801 4.386110 5.369365 5.818837 2.484247 4.951566 2.859028 5.629154 4.346396 6.979461 1.407511 5.747354 2.431858 6.869354 9.140936 8.231898 0.000000 6.332649 3.838934 5.778466 5.115000 4.357132 4.460723 4.863200 2.462436 5.353632 2.840800 4.527676 5.894435 5.806712 1.412815 6.592143 2.443549 7.519918 6.932743 6.967714 0.000000 8.895902 4.365843 7.471382 3.829926 5.108617 6.654347 2.863507 5.286677 2.481142 5.624122 5.146137 7.499889 2.434264 6.240279 1.408226 6.797753 9.919311 9.266404 1.413350 7.314941 0.000000 6.977198 4.343216 6.348201 4.741815 3.860719 5.220598 5.233327 2.842385 5.376177 2.462006 5.196107 6.117629 6.391372 2.444396 6.615757 1.413871 7.996369 7.798525 7.462509 1.413244 7.562507 0.000000 2.154032 3.990818 1.125357 6.502135 5.788616 2.187418 4.918692 4.912902 6.002404 5.716075 2.694862 2.172467 5.148231 5.443335 7.029851 6.814897 2.920911 2.656215 6.327676 6.596205 7.189441 7.208103 0.000000 8.207149 4.070932 6.810994 1.108387 2.169955 6.263350 3.396202 4.215143 2.146656 3.474097 5.114199 6.067139 4.528216 5.539136 2.640705 4.405557 8.927089 9.160977 4.786289 6.164809 4.007597 5.688743 6.970393 0.000000 8.398273 3.820704 7.102412 1.109951 2.166410 6.207650 3.275165 3.493512 2.156208 2.730992 5.122549 6.571937 4.458899 4.558608 2.835352 3.377198 9.315883 9.261435 4.828646 4.972533 4.162004 4.476077 7.421196 1.770230 0.000000 7.213911 3.984224 6.056748 2.167636 1.105959 5.557199 4.200645 3.441145 3.548404 2.160171 4.921415 5.097468 5.612709 4.607866 4.645231 2.653251 7.843556 8.372247 6.359350 4.860384 5.952399 4.062305 6.580961 2.407641 2.512785 0.000000 5.816630 2.717044 4.516143 2.180565 1.107933 4.134034 3.072641 2.775691 2.870243 2.166329 3.389526 3.644997 4.411761 4.137601 4.126800 3.338078 6.488848 6.911645 5.317152 4.858295 5.202003 4.539754 4.899804 2.545811 3.083491 1.781083 0.000000 2.805962 2.768084 2.179088 5.411334 4.391345 1.104011 4.260217 2.688000 5.273177 3.579449 2.178073 2.700629 4.994670 2.725057 6.607503 4.293997 4.063498 3.577993 6.393556 3.629093 7.098880 4.324348 3.091552 6.228740 5.990514 5.140215 3.986138 0.000000 2.653529 3.219367 2.191456 6.333908 5.634702 1.108564 4.471987 3.714549 5.770865 4.918657 2.138153 3.482865 4.689012 3.596507 6.915100 5.783153 4.118195 2.653020 6.055284 4.724271 7.056237 5.711562 2.591398 7.146810 6.958424 6.538241 5.157992 1.773575 0.000000 4.125531 2.116214 2.786998 4.783956 4.550771 2.213347 2.643435 3.492173 3.901105 4.491023 1.101858 3.420768 2.695900 4.218939 4.819927 5.789729 5.222719 4.436662 3.933326 5.588394 4.856468 6.256076 2.457331 5.376432 5.624409 5.573421 3.914051 3.123842 2.620230 0.000000 2.889367 4.854418 2.217438 6.391471 5.332120 3.507447 5.811214 5.364114 6.447407 5.570446 4.020788 1.103291 6.517047 6.131696 7.580961 6.480052 2.689524 4.177319 7.641915 6.975202 8.126525 7.131360 2.494211 6.630817 7.349447 5.748831 4.319653 3.768141 4.366411 4.132748 0.000000 3.460587 3.195372 2.171822 4.660527 3.671265 2.661820 4.111150 3.751562 4.698511 3.950754 2.651799 1.104413 4.980461 4.727602 5.894317 5.033298 3.948550 4.641302 6.125228 5.670141 6.525874 5.800976 2.536798 5.002289 5.612392 4.259131 2.668582 2.886275 3.725037 2.947524 1.783174 0.000000 2.736787 4.188397 2.187494 5.799220 4.494268 2.838924 5.428254 4.219141 6.057565 4.353368 3.608158 1.105805 6.360483 4.797892 7.373401 5.024437 3.032059 4.173401 7.623690 5.423738 8.075279 5.525230 3.097981 6.250990 6.583738 4.864669 3.715610 2.562702 3.783651 4.187969 1.797384 1.788862 0.000000 6.196121 2.656652 4.992548 4.803324 5.196005 3.989742 2.172331 3.928674 3.440111 5.031479 2.699021 5.645489 1.095465 4.450447 3.880973 6.270206 7.427637 6.226139 2.166609 5.819666 3.425346 6.609718 4.687993 5.487950 5.355961 6.297335 4.974927 4.673473 4.012806 2.314299 6.413168 5.034617 6.277152 0.000000 5.289878 2.738460 4.649163 5.201459 4.702922 3.108508 3.826681 2.172208 4.828371 3.441383 3.066531 5.249154 4.357538 1.095945 5.988347 3.908899 6.681994 5.551382 5.627646 2.179166 6.343849 3.438794 5.232758 6.266376 5.350994 5.569068 4.868478 2.730183 3.041713 3.990540 6.341246 5.047852 5.146921 4.050903 0.000000 9.446481 4.763836 7.991250 2.634033 4.158473 7.245009 3.440905 5.250359 2.168597 5.013917 5.823325 7.620052 3.883988 6.384924 1.097923 5.997364 10.343642 10.112253 3.425461 7.180581 2.167835 7.012878 7.916510 2.426460 2.762888 4.680393 4.506280 7.434574 7.889397 5.810815 8.221097 6.548249 8.004022 4.978873 6.839331 0.000000 7.632332 4.701291 6.781892 3.747425 2.766891 5.971488 5.281351 3.442188 4.918922 2.172255 5.691258 6.078751 6.653765 3.910127 6.083913 1.097140 8.407526 8.710833 7.550305 3.438004 7.304090 2.178759 7.563718 4.392589 3.471904 2.403067 3.614840 5.194073 6.759267 6.625717 6.920688 5.542396 5.506730 7.155863 5.006021 6.197120 0.000000 2.136099 6.198971 2.790761 8.151454 6.918126 4.100439 7.429467 6.421662 8.234886 6.755122 5.230736 2.554231 8.084278 6.757284 9.471373 7.367090 1.101068 3.385128 9.340672 7.378651 9.981936 7.665315 3.383913 8.546155 8.987437 7.280207 6.063505 4.117845 4.606409 5.513609 2.249507 3.640862 2.451355 7.766230 6.832666 10.173609 7.861899 0.000000 2.186130 6.530691 2.837996 8.757737 7.746938 4.329240 7.600527 7.109054 8.549983 7.671427 5.328570 3.184716 7.958827 7.478013 9.643154 8.500988 1.120700 2.791018 9.127355 8.335584 9.918822 8.813767 2.824206 9.121350 9.680169 8.274497 6.799900 4.766979 4.598632 5.271550 2.706514 4.145009 3.642758 7.502960 7.342804 10.434174 9.099964 1.800524 0.000000 2.111986 7.062076 3.439751 9.443999 8.277063 4.603437 8.341988 7.328123 9.341805 7.910028 5.929718 3.913933 8.789473 7.394209 10.557844 8.492560 1.104957 2.593587 10.074619 8.025318 10.903724 8.552979 3.872915 9.944016 10.244653 8.752132 7.473410 4.725256 4.693481 6.142189 3.758047 5.001609 3.905667 8.265854 7.230358 11.364484 9.115853 1.779011 1.797321 0.000000 2.119875 6.592499 3.426254 9.474662 8.508409 4.018934 7.849450 6.959784 9.077026 7.898982 5.369423 4.636255 8.016592 6.745291 10.225983 8.544946 2.610959 1.104544 9.305163 7.504143 10.347061 8.373873 3.695321 10.142858 10.196130 9.202195 7.823613 4.337537 3.557885 5.529867 4.881910 5.538331 4.800727 7.268485 6.257825 11.165768 9.377739 3.591218 3.078678 2.292110 0.000000 2.177978 5.927570 2.806263 8.797589 8.036274 3.578473 6.958433 6.663830 8.209359 7.660891 4.576691 4.160124 6.935899 6.725276 9.214690 8.566737 2.776438 1.121024 8.112683 7.751871 9.192993 8.615775 2.511355 9.374593 9.622575 8.829449 7.245827 4.312639 3.184347 4.400005 4.312971 4.872841 4.727518 6.173948 6.212856 10.180131 9.411004 3.814082 2.680797 3.046528 1.800006 0.000000 2.140923 5.149080 2.743625 8.212727 7.418335 2.731301 6.349928 5.617644 7.659083 6.736864 3.944713 4.225861 6.414260 5.368974 8.760638 7.490299 3.390212 1.102265 7.707823 6.301834 8.803190 7.308237 2.965406 8.961043 8.883965 8.244111 6.827118 3.240768 1.966479 4.124196 4.783254 4.858365 4.517927 5.610422 4.747724 9.747590 8.424022 4.237343 3.826814 3.585114 1.777887 1.797568 0.000000 8.527005 4.676199 7.240686 5.481488 6.442878 6.405673 3.470709 5.851718 3.954575 6.640685 5.005084 7.692289 2.174553 6.515854 3.431496 7.868981 9.643756 8.548784 1.095690 7.765147 2.184997 8.373001 6.770219 5.856933 5.898356 7.445439 6.345935 7.075971 6.490519 4.454209 8.315477 6.909009 8.401077 2.494724 6.246005 4.338958 8.591460 9.945998 9.563690 10.541650 9.608360 8.330603 7.989768 0.000000 6.732067 4.714873 6.372730 6.169577 5.452696 5.030573 5.746034 3.452132 6.323568 3.936475 5.265320 6.650407 6.544413 2.177917 7.509793 3.439604 7.952261 7.176873 7.699578 1.095694 8.135398 2.181532 7.208852 7.232296 5.973708 5.938200 5.933457 4.196266 5.086463 6.305464 7.730587 6.544800 6.146235 6.434796 2.509351 8.125045 4.347481 7.884621 8.825126 8.332366 7.632436 8.056172 6.465287 8.411896 0.000000 9.931950 5.461409 8.503175 4.676030 6.050644 7.724148 3.959093 6.355980 3.467800 6.633899 6.214440 8.520189 3.433466 7.284791 2.177144 7.758707 10.930393 10.267971 2.185676 8.320240 1.095670 8.534930 8.162131 4.693631 4.907190 6.815681 6.170332 8.190855 8.099570 5.859276 9.095994 7.533040 9.122016 4.338493 7.375455 2.497351 8.203178 11.000668 10.878631 11.923714 11.354155 10.138848 9.806994 2.529600 9.120332 0.000000 7.782708 5.439062 7.272970 5.614691 4.740001 6.196574 6.299742 3.938239 6.358934 3.452431 6.268808 6.998497 7.453269 3.439873 7.548466 2.180799 8.738749 8.613699 8.487000 2.181408 8.530949 1.095865 8.184959 6.501388 5.229531 4.751611 5.465391 5.238654 6.649249 7.337846 7.978463 6.744656 6.303014 7.675520 4.347929 7.861713 2.510224 8.355011 9.615028 9.217539 9.100320 9.489992 8.134796 9.394931 2.517670 9.469160 0.000000 0.3557811 0.1848473 0.1464491 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= 264 264 264 264 264 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 14710 LenP2D= 46166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.90D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 264 264 264 264 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.333948793105 -868.483359242553 -0.149410449448 -868.724464215418 -0.241104972865 -868.723659716446 0.000804498972 -868.732074151056 -0.008414434610 -868.732892653593 -0.000818502537 -868.732933349900 -0.000040696307 -868.732938996327 -0.000005646427 -868.733094691610 -0.000155695283 -868.733095146253 -0.000000454644 -868.733095123095 0.000000023158 -868.733095292786 -0.000000169691 -868.733095299894 -0.000000007108 -868.733095299993 -0.000000000099 -868.733095300051 -0.000000000058 -868.733095300066 -0.000000000015 -868.733095300 16 8.653196886921e+02 -5.514364215935e+03 2.031619137036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89170943e-01 -2.21402266e-01 -7.78763633e-03 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 7 6 6 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 0.006988268 0.003803805 0.002013041 -0.003741115 -0.004291937 -0.007679495 -0.006784156 0.011823969 -0.008799500 -0.000205553 -0.005285698 -0.005405978 0.004117907 0.003975052 0.002971410 -0.000857065 -0.011833165 -0.006919260 0.003999007 0.009526935 0.005191674 -0.014400091 -0.000845724 0.004340779 -0.008210437 0.003378494 -0.002904193 -0.002187205 0.004134199 -0.010336773 0.011920202 -0.006087768 0.001494090 -0.010882199 -0.003332823 -0.005635603 0.004219480 -0.005267475 0.003271886 0.000001957 -0.001621706 0.006081313 -0.000320317 0.002498516 -0.003579774 -0.001665968 0.003083308 -0.004347176 0.014864154 0.007551837 -0.006442481 0.014904657 0.013227354 0.005007193 0.006697913 -0.010185550 0.009865256 0.005763918 0.003246348 0.010313092 -0.015575766 -0.000697135 -0.005424533 0.000880453 0.013495724 -0.001648939 -0.000228472 -0.014920180 0.007497402 -0.006245589 -0.001166239 -0.003730058 -0.002597038 0.006438386 0.000906101 -0.001412442 0.004256277 -0.003512671 0.001806537 -0.007654546 -0.001042327 -0.001196390 0.005804497 0.000975160 0.007875318 0.002887624 0.005557322 -0.002002090 -0.007903881 -0.001333007 0.004463921 -0.003143006 -0.001860902 -0.007512643 -0.001096485 0.001330385 0.002772837 0.005720853 -0.000340454 0.005894788 0.002100489 0.001868718 0.000367733 -0.005595087 0.002844465 -0.002527890 0.003559409 -0.004912719 -0.002339143 0.001850184 -0.006233655 -0.004218887 -0.001127250 -0.004742852 -0.000341316 -0.014928253 0.002757696 0.004310160 0.002809417 0.004064313 0.006390056 -0.000880832 -0.002243222 -0.003731418 -0.010697104 0.009546282 -0.006028671 0.001701421 0.001495137 -0.000602594 -0.005195558 0.004506847 0.003073881 0.002774408 0.005362953 -0.006521984 -0.002730245 -0.000187760 0.001023290 0.006839142 0.000000818 0.015575766 0.006057892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -868.751539972124 -868.751557838622 -0.000017866498 -868.751489260136 0.000068578486 -868.751489390373 -0.000000130237 -868.751489939932 -0.000000549559 -868.751490003225 -0.000000063293 -868.751490093668 -0.000000090443 -868.751490095995 -0.000000002326 -868.751490096094 -0.000000000099 -868.751490096085 0.000000000009 -868.751490096 10 8.640213118865e+02 -5.460414829523e+03 2.005405423854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.983269 -9.924472 -9.912400 -9.911890 -9.908994 -9.907912 -9.907608 -9.904725 -9.903463 -9.901058 -9.900400 -9.899967 -9.899879 -9.899440 -9.898983 -9.898816 -9.897940 -9.897566 -9.897394 -9.896988 -9.887558 -9.876427 -0.828355 -0.789238 -0.769597 -0.731616 -0.720068 -0.696930 -0.680017 -0.669273 -0.652343 -0.641870 -0.629078 -0.600427 -0.578341 -0.574306 -0.550761 -0.533802 -0.523640 -0.510208 -0.491132 -0.482532 -0.449200 -0.441620 -0.426698 -0.417136 -0.411816 -0.408196 -0.404582 -0.396249 -0.394617 -0.382496 -0.378654 -0.372502 -0.364852 -0.362136 -0.347503 -0.342631 -0.340399 -0.338467 -0.331059 -0.330229 -0.322570 -0.317609 -0.313103 -0.305989 -0.301695 -0.295782 -0.291414 -0.286546 -0.285662 -0.283606 -0.277303 -0.244682 -0.217151 -0.213329 -0.207681 -0.191918 -0.154567 -0.053466 -0.035351 -0.028272 -0.027067 0.006399 0.078207 0.087135 0.093761 0.095270 0.096770 0.104431 0.105681 0.111181 0.115907 0.119698 0.121631 0.129741 0.135823 0.138296 0.140397 0.142064 0.145675 0.146444 0.148639 0.152392 0.159664 0.163305 0.169159 0.172451 0.178349 0.183261 0.186649 0.189055 0.191780 0.201637 0.206766 0.207686 0.209764 0.215421 0.225474 0.225936 0.228015 0.235538 0.236393 0.251075 0.253561 0.261569 0.264896 0.272131 0.277263 0.286781 0.288975 0.291865 0.296503 0.307087 0.308963 0.316816 0.323740 0.324906 0.333364 0.335347 0.340598 0.341599 0.348069 0.356245 0.360592 0.362766 0.368740 0.373974 0.376971 0.382356 0.387868 0.391031 0.392313 0.397585 0.403462 0.409395 0.413124 0.416692 0.425840 0.427457 0.432726 0.436858 0.443695 0.444944 0.451154 0.453713 0.463744 0.475542 0.490178 0.495607 0.501972 0.506160 0.517282 0.521061 0.532036 0.537302 0.550358 0.554817 0.565413 0.578127 0.580265 0.592807 0.607228 0.614293 0.625160 0.634444 0.638709 0.645132 0.657142 0.674298 0.681078 0.688607 0.702626 0.733633 0.734277 0.764970 0.783360 0.793845 0.821096 0.834742 0.841701 0.853913 0.890059 0.904728 0.914913 0.924489 0.939345 0.946523 0.948821 0.951639 0.973130 0.978201 1.004224 1.011350 1.019459 1.024289 1.037135 1.041067 1.050094 1.073848 1.093674 1.099053 1.111129 1.124582 1.129520 1.138063 1.150578 1.156611 1.173504 1.180037 1.206564 1.213732 1.226666 1.232275 1.254835 1.271355 1.278532 1.302240 1.314706 1.320170 1.342592 1.368237 1.376375 1.461808 1.470854 1.501140 1.509125 1.559973 22.309786 22.435763 22.508797 22.532376 22.580114 22.587889 22.590882 22.602066 22.607345 22.614626 22.631720 22.659186 22.680575 22.690129 22.694197 22.704486 22.716574 22.728524 22.778116 22.798167 22.814091 31.553480 22.050015 15.960604 15.954131 15.955048 15.953701 15.952985 15.953780 15.957459 15.957681 15.955768 15.956838 15.955551 15.955621 15.954719 15.954368 15.955515 15.954834 15.954300 15.956054 15.954382 15.955818 15.956040 1.719351 1.448520 1.489842 1.490235 1.436884 1.474966 1.592524 1.621080 1.554149 1.516829 1.472044 1.511210 1.466966 1.485407 1.404371 1.491231 1.493826 1.367408 1.407059 1.261218 1.079159 1.092930 1.132244 1.217601 1.137104 1.174663 1.150603 1.223786 1.245574 1.239425 1.213078 1.116316 1.242494 1.187498 1.244198 1.118593 1.100194 1.156757 1.178848 1.196805 1.137418 1.179445 1.110700 1.286659 1.205616 1.284827 1.331405 1.380518 1.372254 1.293163 1.449553 1.205395 1.170740 1.180606 1.234770 1.271075 1.648307 1.419119 1.355460 1.411040 1.467485 1.559366 1.111843 1.122888 1.244816 1.457210 1.494171 1.263169 1.330110 1.272807 1.169315 1.211031 1.154585 1.094911 1.114226 1.172509 1.148530 1.122987 1.112655 1.001007 1.183074 1.205190 1.056559 1.274302 1.378613 1.225748 1.225712 1.130720 1.253027 1.290160 1.196360 1.397208 1.268481 1.389864 1.594335 1.219723 1.363118 1.284122 1.244236 1.264530 1.046350 1.355151 1.349977 1.289503 1.393601 1.371781 1.328706 1.381190 1.448264 1.419380 1.320792 1.673451 1.450384 1.507925 1.432328 1.660776 1.733815 1.612837 1.314092 1.891196 1.830292 1.816797 1.643510 1.674119 1.756078 1.697008 1.912316 1.922539 1.879994 1.716629 1.663967 1.997560 1.747342 2.161514 2.027475 2.050600 2.006719 1.939740 2.128168 2.112993 1.892020 1.999786 2.271692 1.960367 2.185447 1.785587 1.916407 1.956346 1.777292 2.065882 2.090682 1.809131 1.779142 1.939588 1.757274 2.294805 1.808372 2.059109 2.120549 2.491758 2.324134 2.113716 2.297722 3.166266 3.203488 2.051848 1.857054 2.109816 2.154575 2.204207 2.338827 2.573078 2.109474 2.141056 2.326211 2.289948 2.620041 2.359098 2.405518 2.631215 2.661939 2.978102 2.997375 3.015612 2.908460 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 24 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|24 H 1S|2S|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 1.15942 0.83088 0.83132 0.75753 0.89199 1.21369 0.89422 0.07801 0.40714 0.04241 1.17435 0.81378 0.74500 0.51105 0.90863 0.89707 0.78854 -0.05472 -0.19880 0.25923 1.17444 0.81410 0.73208 0.55889 0.78455 0.90149 0.87195 -0.02383 0.14363 0.00645 1.17427 0.81414 0.72313 0.65975 0.87864 0.89923 0.89227 0.14697 0.18930 0.16994 1.17423 0.81410 0.71632 0.72561 0.87460 0.91769 0.89157 0.11921 0.22375 0.16499 1.17426 0.81406 0.72262 0.67339 0.85902 0.92040 0.89813 0.10252 0.16986 0.15124 1.17438 0.81373 0.74919 0.50217 0.88880 0.84376 0.85650 -0.08923 0.07384 0.02409 1.17435 0.81370 0.74888 0.50384 0.80029 0.90016 0.90072 0.19841 -0.10379 -0.12491 1.17441 0.81382 0.75357 0.44576 0.89685 0.83151 0.84093 -0.13466 0.06715 0.02456 1.17440 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0.93569 0.88986 0.20977 0.14422 0.00242 0.51353 0.31748 0.51299 0.26793 0.51030 0.25248 0.51453 0.27343 0.51061 0.26764 0.51085 0.23729 0.51187 0.28992 0.51549 0.24538 0.51367 0.26336 0.51030 0.25377 0.50814 0.26789 0.51735 0.23246 0.51622 0.24101 0.51706 0.25258 0.51677 0.24764 0.51616 0.23671 0.50930 0.30608 0.51346 0.27051 0.51338 0.26631 0.50826 0.30538 0.51645 0.26031 0.51632 0.25724 0.51624 0.25680 0.51645 0.25679 0.51631 0.25920 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 N C C 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 -0.106602 0.155868 0.036250 -0.547641 -0.622069 -0.485488 0.162781 0.188341 0.286102 0.339873 -0.348389 -0.763526 -0.401309 -0.391839 -0.367010 -0.442230 -0.633613 -0.624646 -0.256189 -0.257902 -0.256201 -0.236959 0.168992 0.219082 0.237229 0.212038 0.221745 0.251852 0.198205 0.239135 0.222967 0.235930 0.223969 0.250188 0.242776 0.230355 0.235594 0.247133 0.184619 0.216028 0.220306 0.186366 0.223236 0.226440 0.226956 0.226760 0.224494 0.00000 1.16238626e-01 -2.71092777e-01 -2.39226213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2954 -0.6890 -0.6081 0.9653 -126.4331 -126.2580 -125.5898 -3.4339 5.4150 -4.3347 -0.3395 -0.1644 0.5038 -3.4339 5.4150 -4.3347 -54.3650 42.4118 5.9464 -16.0869 -40.0856 -13.9580 -11.6700 7.4594 12.8711 17.0402 -6245.0683 -2912.9996 -1171.8835 200.1819 47.4544 240.6417 87.0259 20.1570 111.7788 -1601.2406 -1272.2130 -668.8586 -2.0284 -11.0378 78.8518 0 -868.7514901 8.234E-9 7.968E-6 -0.2523788,-0.1222148,0.3745937,-2.5530027,4.0259194,-3.2227239 C01 [X(C21H25N1)] 0.1162386 -0.2710928 -0.2392262 @ 0.000018587 -0.000006538 -0.000022936 -0.000015272 0.000017110 -0.000002797 -0.000015206 -0.000008284 -0.000020140 0.000003768 0.000005984 -0.000006415 -0.000008551 -0.000000366 0.000004982 0.000005744 0.000020759 0.000026818 -0.000001546 -0.000020465 0.000005049 -0.000000998 0.000002197 -0.000003267 0.000003418 -0.000003281 0.000002141 0.000005617 -0.000005516 0.000003643 0.000005226 -0.000004841 -0.000002153 0.000010970 -0.000000221 0.000021697 0.000011479 0.000007578 -0.000002695 -0.000002044 -0.000016374 0.000005223 -0.000003465 0.000006912 -0.000012678 -0.000000709 0.000002575 -0.000008699 -0.000022412 0.000014360 0.000023393 0.000002740 -0.000000087 -0.000003496 -0.000001696 -0.000010829 0.000003249 0.000002865 0.000002508 0.000013188 -0.000007275 -0.000005590 -0.000004370 -0.000001729 0.000010931 -0.000001002 0.000003579 -0.000000868 0.000005229 -0.000001100 -0.000004930 -0.000004477 0.000000357 0.000001888 -0.000001780 -0.000001054 0.000006475 -0.000003726 0.000003207 -0.000001297 -0.000003164 -0.000000084 -0.000001380 -0.000006309 0.000000197 -0.000005630 -0.000004273 0.000000480 -0.000006512 0.000001442 0.000004329 -0.000002476 -0.000008699 -0.000006008 0.000003021 -0.000011644 -0.000002648 0.000005148 -0.000002636 -0.000000722 -0.000003648 0.000001124 0.000000977 -0.000002284 0.000004780 -0.000001922 -0.000000303 -0.000004836 -0.000002653 0.000003142 0.000000218 0.000005196 0.000008350 -0.000006911 0.000005469 -0.000004506 -0.000005020 0.000010939 0.000005619 0.000000786 0.000003935 0.000000894 0.000007509 -0.000000253 -0.000007235 0.000005106 -0.000004291 0.000003175 0.000010754 -0.000000569 -0.000006925 -0.000000445 -0.000000598 0.000000824 0.000007588 -0.000005234 -0.000004114 -0.000003541 -0.000001039 0.000005049 0.000004191 266.23139999999984 AuxInfo=1/0/N:12,17,18,21,22,19,20,15,16,13,14,6,4,5,11,3,9,10,7,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47NC3CCCCC3C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s2;s2;s4s7;s5s8;s2s6;s3;s7;s8;s9;s10;s1;s1;s13;s14;s15s19;s16s20;s3;s4;s4;s5;s5;s6;s6;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052740 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:12,17,18,21,22,19,20,15,16,13,14,6,4,5,11,3,9,10,7,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47NC3CCCCC3C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s2;s2;s4s7;s5s8;s2s6;s3;s7;s8;s9;s10;s1;s1;s13;s14;s15s19;s16s20;s3;s4;s4;s5;s5;s6;s6;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20881.inp" -scrdir="/scratch/" chk=000052740-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 000052740 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 14 12 12 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 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 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 2 0 0 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 (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| 0.000212 0.000046 0.101558 0.025209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.648987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.2365953766 270 628 270 79 79 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 47 47 47 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 0 266.23139999999984 AuxInfo=1/0/N:12,17,18,21,22,19,20,15,16,13,14,6,4,5,11,3,9,10,7,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47NC3CCCCC3C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s2;s2;s4s7;s5s8;s2s6;s3;s7;s8;s9;s10;s1;s1;s13;s14;s15s19;s16s20;s3;s4;s4;s5;s5;s6;s6;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.013502 0.000000 1.496882 3.733368 0.000000 7.615406 3.190547 6.257122 0.000000 6.573294 2.903644 5.331602 1.548570 0.000000 2.508488 2.591438 1.561634 5.509803 4.694230 0.000000 6.299107 1.505891 4.921110 2.641183 3.119811 3.941536 0.000000 5.388728 1.500842 4.336853 3.188455 2.532424 3.092022 2.583585 0.000000 7.377597 2.603067 5.960869 1.533089 2.642041 5.109757 1.431423 3.185766 0.000000 6.141495 2.531214 5.079021 2.539085 1.516802 4.121677 3.229290 1.423763 3.221227 0.000000 3.848320 1.371377 2.553970 4.374027 3.908205 1.512136 2.488887 2.510141 3.727504 3.585440 0.000000 2.523783 3.888336 1.543833 5.674078 4.574553 2.526353 4.988868 4.312331 5.706825 4.618107 3.093696 0.000000 6.722709 2.501744 5.395313 3.909814 4.540500 4.435376 1.427978 3.732422 2.453794 4.593529 2.975277 5.764029 0.000000 5.503456 2.538299 4.759780 4.470143 3.834002 3.326273 3.649474 1.417726 4.392486 2.452363 3.189543 5.031496 4.506921 0.000000 8.588397 3.872688 7.141940 2.499520 3.897233 6.338202 2.452506 4.545218 1.421546 4.576912 4.876726 6.929605 2.786074 5.650374 0.000000 6.883574 3.825611 6.034395 3.553097 2.560963 5.070257 4.552137 2.451161 4.442233 1.414999 4.805887 5.537032 5.870726 2.813009 5.700154 0.000000 1.480505 6.181573 2.504551 8.470581 7.345393 3.843886 7.403371 6.548541 8.360452 7.097846 5.051478 2.874647 7.881190 6.783553 9.554567 7.794816 0.000000 1.480373 5.606638 2.477648 8.507739 7.621131 3.071349 6.809789 6.111307 8.046316 7.087549 4.336728 3.841939 6.954194 6.030004 9.164723 7.859200 2.421992 0.000000 8.038419 3.822511 6.684801 4.386111 5.369364 5.818837 2.484248 4.951566 2.859029 5.629154 4.346396 6.979460 1.407511 5.747355 2.431858 6.869354 9.140936 8.231898 0.000000 6.332649 3.838935 5.778467 5.115000 4.357133 4.460723 4.863200 2.462437 5.353633 2.840800 4.527677 5.894435 5.806713 1.412815 6.592144 2.443549 7.519918 6.932744 6.967714 0.000000 8.895902 4.365843 7.471382 3.829926 5.108616 6.654347 2.863507 5.286677 2.481142 5.624122 5.146137 7.499889 2.434263 6.240279 1.408225 6.797753 9.919311 9.266404 1.413350 7.314941 0.000000 6.977198 4.343216 6.348203 4.741815 3.860719 5.220598 5.233327 2.842386 5.376177 2.462006 5.196108 6.117629 6.391372 2.444395 6.615757 1.413871 7.996369 7.798526 7.462509 1.413244 7.562507 0.000000 2.154031 3.990818 1.125357 6.502135 5.788616 2.187418 4.918692 4.912902 6.002404 5.716075 2.694862 2.172467 5.148231 5.443335 7.029851 6.814897 2.920911 2.656215 6.327676 6.596205 7.189441 7.208104 0.000000 8.207148 4.070931 6.810995 1.108387 2.169955 6.263350 3.396202 4.215143 2.146656 3.474097 5.114200 6.067139 4.528216 5.539135 2.640705 4.405557 8.927088 9.160978 4.786289 6.164810 4.007597 5.688743 6.970394 0.000000 8.398273 3.820705 7.102412 1.109951 2.166410 6.207650 3.275165 3.493512 2.156208 2.730992 5.122550 6.571937 4.458899 4.558609 2.835352 3.377198 9.315883 9.261436 4.828647 4.972534 4.162004 4.476077 7.421196 1.770230 0.000000 7.213911 3.984224 6.056748 2.167636 1.105959 5.557199 4.200645 3.441145 3.548403 2.160170 4.921415 5.097468 5.612708 4.607865 4.645231 2.653251 7.843556 8.372247 6.359350 4.860384 5.952399 4.062305 6.580960 2.407641 2.512785 0.000000 5.816629 2.717044 4.516143 2.180565 1.107933 4.134034 3.072641 2.775691 2.870243 2.166329 3.389526 3.644997 4.411761 4.137601 4.126800 3.338078 6.488848 6.911645 5.317152 4.858296 5.202002 4.539755 4.899804 2.545811 3.083491 1.781083 0.000000 2.805961 2.768084 2.179089 5.411334 4.391345 1.104011 4.260216 2.688000 5.273177 3.579449 2.178073 2.700629 4.994669 2.725057 6.607503 4.293997 4.063498 3.577994 6.393556 3.629094 7.098880 4.324349 3.091552 6.228740 5.990514 5.140215 3.986138 0.000000 2.653529 3.219367 2.191456 6.333907 5.634701 1.108564 4.471987 3.714549 5.770865 4.918657 2.138152 3.482865 4.689012 3.596507 6.915100 5.783152 4.118195 2.653021 6.055284 4.724271 7.056236 5.711562 2.591398 7.146810 6.958424 6.538240 5.157992 1.773575 0.000000 4.125531 2.116214 2.786999 4.783956 4.550771 2.213348 2.643434 3.492172 3.901105 4.491023 1.101858 3.420767 2.695900 4.218939 4.819927 5.789729 5.222719 4.436663 3.933326 5.588394 4.856468 6.256076 2.457331 5.376432 5.624409 5.573420 3.914051 3.123842 2.620229 0.000000 2.889366 4.854418 2.217437 6.391471 5.332120 3.507447 5.811214 5.364113 6.447407 5.570446 4.020787 1.103291 6.517047 6.131696 7.580962 6.480052 2.689523 4.177319 7.641914 6.975202 8.126525 7.131361 2.494211 6.630818 7.349447 5.748830 4.319652 3.768140 4.366410 4.132748 0.000000 3.460588 3.195372 2.171823 4.660527 3.671264 2.661820 4.111149 3.751561 4.698511 3.950753 2.651799 1.104413 4.980461 4.727602 5.894317 5.033298 3.948550 4.641303 6.125228 5.670141 6.525874 5.800976 2.536799 5.002289 5.612392 4.259130 2.668581 2.886274 3.725037 2.947524 1.783174 0.000000 2.736787 4.188397 2.187494 5.799220 4.494268 2.838924 5.428254 4.219141 6.057565 4.353367 3.608159 1.105806 6.360483 4.797892 7.373402 5.024436 3.032059 4.173401 7.623691 5.423738 8.075279 5.525230 3.097981 6.250990 6.583738 4.864669 3.715610 2.562702 3.783650 4.187970 1.797384 1.788863 0.000000 6.196121 2.656652 4.992548 4.803324 5.196004 3.989741 2.172331 3.928673 3.440111 5.031479 2.699021 5.645488 1.095465 4.450448 3.880972 6.270206 7.427637 6.226139 2.166609 5.819666 3.425346 6.609718 4.687992 5.487950 5.355961 6.297334 4.974927 4.673473 4.012806 2.314298 6.413167 5.034617 6.277152 0.000000 5.289878 2.738460 4.649164 5.201458 4.702921 3.108508 3.826680 2.172208 4.828370 3.441382 3.066531 5.249153 4.357537 1.095945 5.988347 3.908899 6.681995 5.551382 5.627645 2.179166 6.343848 3.438794 5.232758 6.266375 5.350994 5.569067 4.868478 2.730184 3.041713 3.990540 6.341245 5.047852 5.146920 4.050903 0.000000 9.446480 4.763836 7.991250 2.634033 4.158473 7.245009 3.440905 5.250359 2.168597 5.013917 5.823325 7.620052 3.883988 6.384924 1.097923 5.997364 10.343641 10.112253 3.425462 7.180581 2.167835 7.012879 7.916510 2.426459 2.762888 4.680393 4.506280 7.434574 7.889397 5.810814 8.221096 6.548248 8.004022 4.978873 6.839330 0.000000 7.632332 4.701291 6.781893 3.747425 2.766891 5.971488 5.281351 3.442188 4.918923 2.172256 5.691259 6.078751 6.653765 3.910127 6.083914 1.097141 8.407526 8.710834 7.550305 3.438005 7.304090 2.178760 7.563718 4.392589 3.471904 2.403067 3.614841 5.194073 6.759267 6.625717 6.920688 5.542396 5.506730 7.155864 5.006021 6.197120 0.000000 2.136099 6.198971 2.790761 8.151454 6.918126 4.100439 7.429467 6.421661 8.234886 6.755122 5.230736 2.554231 8.084278 6.757284 9.471373 7.367090 1.101067 3.385129 9.340672 7.378651 9.981936 7.665316 3.383913 8.546155 8.987437 7.280207 6.063505 4.117845 4.606409 5.513610 2.249507 3.640863 2.451354 7.766230 6.832666 10.173608 7.861899 0.000000 2.186130 6.530691 2.837995 8.757737 7.746938 4.329240 7.600527 7.109054 8.549983 7.671426 5.328570 3.184716 7.958827 7.478013 9.643154 8.500987 1.120700 2.791018 9.127355 8.335584 9.918821 8.813767 2.824205 9.121350 9.680170 8.274497 6.799900 4.766979 4.598632 5.271550 2.706514 4.145009 3.642758 7.502960 7.342804 10.434174 9.099964 1.800524 0.000000 2.111987 7.062075 3.439750 9.443998 8.277062 4.603437 8.341987 7.328122 9.341805 7.910027 5.929718 3.913933 8.789472 7.394209 10.557844 8.492560 1.104957 2.593587 10.074619 8.025318 10.903724 8.552979 3.872915 9.944016 10.244653 8.752132 7.473410 4.725255 4.693481 6.142189 3.758046 5.001609 3.905666 8.265853 7.230358 11.364483 9.115853 1.779010 1.797321 0.000000 2.119875 6.592499 3.426254 9.474662 8.508409 4.018934 7.849451 6.959784 9.077026 7.898982 5.369423 4.636255 8.016592 6.745291 10.225983 8.544945 2.610960 1.104544 9.305163 7.504143 10.347062 8.373873 3.695321 10.142858 10.196131 9.202194 7.823613 4.337537 3.557886 5.529867 4.881909 5.538332 4.800726 7.268485 6.257825 11.165768 9.377739 3.591218 3.078678 2.292110 0.000000 2.177977 5.927569 2.806262 8.797588 8.036273 3.578473 6.958433 6.663830 8.209359 7.660890 4.576691 4.160124 6.935899 6.725276 9.214689 8.566736 2.776438 1.121023 8.112683 7.751871 9.192993 8.615775 2.511354 9.374593 9.622575 8.829448 7.245827 4.312638 3.184347 4.400005 4.312970 4.872841 4.727517 6.173947 6.212856 10.180131 9.411004 3.814082 2.680796 3.046527 1.800006 0.000000 2.140923 5.149080 2.743625 8.212727 7.418334 2.731301 6.349928 5.617644 7.659083 6.736864 3.944713 4.225861 6.414260 5.368974 8.760638 7.490298 3.390213 1.102265 7.707823 6.301834 8.803190 7.308237 2.965405 8.961043 8.883966 8.244111 6.827117 3.240768 1.966480 4.124197 4.783254 4.858365 4.517927 5.610422 4.747724 9.747590 8.424022 4.237343 3.826813 3.585114 1.777887 1.797568 0.000000 8.527005 4.676198 7.240686 5.481488 6.442878 6.405673 3.470709 5.851717 3.954575 6.640684 5.005084 7.692289 2.174552 6.515854 3.431496 7.868981 9.643756 8.548784 1.095690 7.765147 2.184997 8.373001 6.770218 5.856933 5.898356 7.445439 6.345934 7.075971 6.490518 4.454208 8.315476 6.909009 8.401077 2.494723 6.246004 4.338958 8.591460 9.945998 9.563689 10.541649 9.608360 8.330602 7.989767 0.000000 6.732067 4.714874 6.372731 6.169576 5.452696 5.030573 5.746034 3.452133 6.323569 3.936475 5.265320 6.650407 6.544414 2.177918 7.509793 3.439603 7.952262 7.176874 7.699578 1.095693 8.135398 2.181531 7.208853 7.232296 5.973708 5.938199 5.933456 4.196267 5.086464 6.305465 7.730587 6.544800 6.146235 6.434797 2.509352 8.125045 4.347481 7.884621 8.825126 8.332366 7.632437 8.056172 6.465288 8.411896 0.000000 9.931950 5.461409 8.503176 4.676030 6.050644 7.724148 3.959093 6.355981 3.467800 6.633900 6.214441 8.520189 3.433466 7.284792 2.177144 7.758707 10.930393 10.267972 2.185677 8.320241 1.095671 8.534931 8.162131 4.693632 4.907190 6.815681 6.170332 8.190855 8.099570 5.859277 9.095994 7.533040 9.122016 4.338493 7.375455 2.497351 8.203179 11.000668 10.878631 11.923714 11.354155 10.138848 9.806994 2.529601 9.120332 0.000000 7.782709 5.439063 7.272971 5.614690 4.740001 6.196574 6.299741 3.938240 6.358935 3.452431 6.268809 6.998497 7.453269 3.439873 7.548467 2.180799 8.738749 8.613700 8.487001 2.181408 8.530949 1.095865 8.184960 6.501388 5.229531 4.751611 5.465391 5.238654 6.649249 7.337847 7.978464 6.744655 6.303014 7.675520 4.347929 7.861713 2.510224 8.355011 9.615028 9.217539 9.100320 9.489993 8.134797 9.394931 2.517670 9.469161 0.000000 C21H25N 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 0 266.23139999999984 AuxInfo=1/0/N:12,17,18,21,22,19,20,15,16,13,14,6,4,5,11,3,9,10,7,8,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47NC3CCCCC3C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s3;s2;s2;s4s7;s5s8;s2s6;s3;s7;s8;s9;s10;s1;s1;s13;s14;s15s19;s16s20;s3;s4;s4;s5;s5;s6;s6;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557810 0.1848473 0.1464491 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83973 LenC2= 14710 LenP2D= 46166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.90D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.386256878979 -868.522992655923 -0.136735776944 -868.742417272303 -0.219424616380 -868.736574535760 0.005842736542 -868.750374078439 -0.013799542678 -868.751466565693 -0.001092487254 -868.751502104482 -0.000035538789 -868.751507284176 -0.000005179694 -868.751460848332 0.000046435845 -868.751461461979 -0.000000613647 -868.751461363850 0.000000098129 -868.751461662768 -0.000000298918 -868.751461672410 -0.000000009642 -868.751461673608 -0.000000001198 -868.751461673815 -0.000000000207 -868.751461673870 -0.000000000055 -868.751461674 16 8.640214245448e+02 -5.460414953443e+03 2.005405471848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214233. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.23D+02 1.29D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 9.62D+01 1.84D+00. 141 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.99D-01 4.31D-02. 141 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 7.30D-05 5.39D-04. 72 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.38D-08 1.08D-05. 3 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.42D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.45D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 642 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.546 -12.624 247.535 25.431 12.155 190.588 428.342 -7.990 449.241 79.206 40.081 366.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5590.700S 2017-05-18T08:24:15.000+02:00 -13.98328 -9.92448 -9.91239 -9.91187 -9.90899 -9.90792 -9.90761 -9.90473 -9.90347 -9.90107 -9.90040 -9.89996 -9.89988 -9.89945 -9.89898 -9.89880 -9.89794 -9.89755 -9.89739 -9.89698 -9.88756 -9.87644 -0.82836 -0.78924 -0.76960 -0.73161 -0.72007 -0.69693 -0.68002 -0.66927 -0.65234 -0.64187 -0.62908 -0.60043 -0.57834 -0.57431 -0.55076 -0.53380 -0.52364 -0.51021 -0.49113 -0.48253 -0.44920 -0.44162 -0.42670 -0.41713 -0.41181 -0.40820 -0.40458 -0.39625 -0.39462 -0.38249 -0.37865 -0.37250 -0.36485 -0.36214 -0.34750 -0.34263 -0.34040 -0.33847 -0.33106 -0.33023 -0.32257 -0.31761 -0.31310 -0.30599 -0.30169 -0.29578 -0.29142 -0.28655 -0.28566 -0.28361 -0.27730 -0.24468 -0.21715 -0.21332 -0.20768 -0.19191 -0.15458 -0.05347 -0.03535 -0.02827 -0.02707 0.00640 0.07821 0.08713 0.09375 0.09527 0.09676 0.10443 0.10567 0.11119 0.11591 0.11969 0.12163 0.12974 0.13582 0.13829 0.14040 0.14206 0.14568 0.14644 0.14863 0.15239 0.15966 0.16330 0.16916 0.17243 0.17834 0.18325 0.18665 0.18904 0.19178 0.20163 0.20676 0.20769 0.20977 0.21542 0.22547 0.22594 0.22802 0.23553 0.23640 0.25107 0.25356 0.26156 0.26489 0.27212 0.27725 0.28679 0.28898 0.29187 0.29654 0.30709 0.30895 0.31681 0.32374 0.32492 0.33337 0.33535 0.34060 0.34160 0.34808 0.35625 0.36060 0.36278 0.36873 0.37399 0.37699 0.38236 0.38786 0.39104 0.39231 0.39758 0.40345 0.40939 0.41313 0.41670 0.42587 0.42748 0.43271 0.43685 0.44371 0.44495 0.45115 0.45373 0.46374 0.47555 0.49019 0.49560 0.50195 0.50613 0.51728 0.52105 0.53204 0.53729 0.55034 0.55485 0.56540 0.57810 0.58026 0.59281 0.60723 0.61427 0.62516 0.63446 0.63872 0.64517 0.65714 0.67432 0.68108 0.68864 0.70266 0.73366 0.73432 0.76500 0.78336 0.79387 0.82107 0.83474 0.84170 0.85390 0.89004 0.90472 0.91491 0.92448 0.93934 0.94651 0.94880 0.95167 0.97312 0.97822 1.00423 1.01136 1.01945 1.02430 1.03714 1.04108 1.05011 1.07385 1.09368 1.09905 1.11115 1.12458 1.12953 1.13806 1.15058 1.15661 1.17350 1.18005 1.20656 1.21372 1.22666 1.23225 1.25486 1.27132 1.27854 1.30223 1.31470 1.32020 1.34258 1.36824 1.37635 1.46183 1.47082 1.50111 1.50912 1.55995 22.30979 22.43576 22.50879 22.53238 22.58012 22.58789 22.59088 22.60206 22.60734 22.61462 22.63172 22.65918 22.68058 22.69013 22.69420 22.70449 22.71657 22.72853 22.77812 22.79818 22.81409 31.55347 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 N C C 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 -0.106637 0.156120 0.036244 -0.547881 -0.622016 -0.485412 0.162808 0.188313 0.286272 0.339592 -0.348390 -0.763578 -0.401296 -0.391590 -0.367252 -0.442197 -0.633600 -0.624666 -0.256240 -0.257974 -0.256171 -0.236953 0.169006 0.219121 0.237246 0.212020 0.221730 0.251845 0.198222 0.239145 0.222977 0.235931 0.223988 0.250218 0.242730 0.230387 0.235568 0.247122 0.184599 0.216046 0.220304 0.186349 0.223260 0.226463 0.226988 0.226741 0.224497 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 N C C C C C C C C C C C C C C C C C C C C C -0.106637 0.156120 0.205250 -0.091514 -0.188265 -0.035345 0.162808 0.188313 0.286272 0.339592 -0.109245 -0.080682 -0.151078 -0.148861 -0.136864 -0.206629 0.014167 0.005247 -0.029777 -0.030986 -0.029430 -0.012456 0.00000 -1.46449374e-01 -2.20638417e-01 2.72377771e-01 2.63545656e+02 -1.26244658e+01 2.47534840e+02 2.54310387e+01 1.21552330e+01 1.90587598e+02 -9.9884 -5.4131 -0.0005 -0.0002 0.0004 7.4841 12.5460 32.6801 40.2033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6404 32.6753 40.1862 43.3343 53.5716 95.6965 99.5491 141.9882 160.9024 172.0584 182.7459 195.9982 230.3396 255.1856 260.9509 274.5400 298.2865 312.8869 330.7059 349.6170 369.6573 413.5740 417.7045 430.2260 445.5585 458.1797 466.4799 481.0068 503.1899 531.1517 540.0242 584.9375 595.2115 629.4969 656.5083 680.8409 719.9272 742.0798 759.8394 762.3405 772.6902 775.3768 792.0338 832.6526 863.7896 876.1337 882.0342 901.4794 911.1365 924.3067 947.1303 952.1178 970.3131 971.6330 983.9982 986.2609 1026.1279 1028.9217 1031.3741 1040.0681 1056.2024 1073.5562 1083.3573 1092.1042 1106.3030 1107.8305 1119.8185 1135.2500 1162.6847 1165.1774 1172.8177 1174.2193 1193.5686 1211.0380 1213.5069 1218.1720 1224.7811 1243.6538 1255.4854 1268.0264 1285.9333 1292.3880 1324.2892 1329.4261 1341.2375 1351.3256 1358.0380 1375.3596 1376.9735 1381.4017 1417.0852 1427.6889 1439.1666 1442.1810 1447.6326 1451.1652 1464.6689 1466.8797 1468.0111 1475.9010 1478.9390 1480.6915 1483.1034 1483.7308 1495.4816 1576.1915 1582.8476 1603.2468 1609.5687 1632.9876 2798.6604 2840.3447 2856.0194 2960.0250 2977.3085 2981.5515 2984.0940 3012.3479 3029.3054 3032.0657 3043.3811 3056.1917 3075.4926 3079.7452 3087.0574 3089.2397 3097.8379 3107.6509 3114.5746 3125.8801 3126.2314 3139.9372 3141.4196 3159.4748 3160.2713 2.6868 3.8178 3.2471 4.0583 3.3038 3.6348 3.7428 2.9445 3.6420 2.4055 2.7452 1.4886 1.1910 2.9388 1.9885 1.7980 2.7436 3.3798 4.1654 2.7433 1.8748 2.4446 3.1594 2.7069 2.5888 3.0299 2.8968 3.3551 2.9117 4.1092 3.7401 3.0808 3.7892 5.2525 4.8107 4.9851 3.0993 2.0442 2.8968 1.6113 2.8169 1.7223 3.0717 1.7882 1.5383 1.9014 1.5505 1.7053 1.8208 2.4343 1.5116 1.4032 2.0706 2.1943 1.3255 1.3188 1.8005 1.9040 2.7988 2.1171 2.2434 1.9321 1.5192 1.8945 2.0597 2.0652 2.0873 1.5464 1.3802 1.6768 1.0668 1.1195 1.9249 2.7062 1.4162 1.7539 1.4437 1.7370 1.9309 1.4690 1.4067 1.5200 1.5510 1.5010 1.3260 2.0466 1.8122 2.8409 5.9408 1.2434 1.1361 2.2433 2.2553 1.1551 1.1742 1.0969 1.0594 1.0555 1.1195 1.0595 1.0615 2.3362 1.7684 1.2861 1.0510 6.5516 6.7630 6.1255 6.4649 8.2339 1.0805 1.0580 1.0583 1.0610 1.0632 1.0628 1.0372 1.0964 1.0731 1.0722 1.1008 1.0929 1.0903 1.0985 1.0990 1.0993 1.0978 1.0876 1.0868 1.0877 1.0868 1.0939 1.0932 1.1007 1.1008 0.0001 0.0024 0.0031 0.0045 0.0056 0.0196 0.0219 0.0350 0.0556 0.0420 0.0540 0.0337 0.0372 0.1128 0.0798 0.0798 0.1438 0.1949 0.2684 0.1976 0.1509 0.2464 0.3248 0.2952 0.3028 0.3748 0.3714 0.4574 0.4344 0.6830 0.6426 0.6210 0.7909 1.2263 1.2216 1.3615 0.9464 0.6632 0.9854 0.5517 0.9909 0.6101 1.1353 0.7305 0.6763 0.8599 0.7107 0.8165 0.8906 1.2254 0.7989 0.7495 1.1486 1.2205 0.7562 0.7558 1.1170 1.1876 1.7541 1.3494 1.4745 1.3120 1.0506 1.3313 1.4853 1.4933 1.5421 1.1743 1.0993 1.3413 0.8645 0.9094 1.6157 2.3385 1.2287 1.5334 1.2760 1.5829 1.7933 1.3917 1.3706 1.4958 1.6026 1.5630 1.4054 2.2019 1.9691 3.1662 6.6366 1.3980 1.3441 2.6940 2.7522 1.4155 1.4499 1.3610 1.3390 1.3381 1.4214 1.3597 1.3679 3.0178 2.2918 1.6682 1.3848 9.5899 9.9832 9.2766 9.8680 12.9367 4.9864 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