Gaussian 09 GINC-KIMIK2125 CBGUSER 000036532 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:11,12,19,20,21,17,18,8,9,6,7,10,15,16,5,14,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s5s6;s5s7;s3;s10;s10;s1s2s4;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7733.inp" -scrdir="/scratch/" chk=000036532.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036532 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 5 13 13 6 7 10 13 14 38 8 9 22 8 23 24 9 25 26 27 28 29 30 11 12 31 32 33 34 35 36 37 15 16 17 19 18 20 21 39 21 40 41 42 43 44 45 46 47 1.4218 1.3742 1.2249 1.47 1.4699 1.4626 1.3815 1.4135 1.0168 1.5254 1.5261 1.0982 1.5283 1.0941 1.0979 1.5281 1.0979 1.0941 1.0969 1.0985 1.0986 1.0957 1.5261 1.5253 1.0989 1.0961 1.0945 1.0965 1.0963 1.0949 1.0967 1.3878 1.388 1.3949 1.4945 1.3947 1.4946 1.3947 1.0869 1.395 1.0869 1.0952 1.0949 1.0955 1.0955 1.0949 1.0951 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 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 A88 5 6 6 7 13 13 14 1 1 1 8 8 9 3 3 3 8 8 23 3 3 3 9 9 25 5 5 5 6 6 27 5 5 5 7 7 29 3 3 3 11 11 12 10 10 10 32 32 33 10 10 10 35 35 36 1 1 2 4 4 15 14 14 17 14 14 18 15 15 21 16 16 21 15 15 15 41 41 42 16 16 16 44 44 45 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 13 7 10 10 14 38 38 8 9 22 9 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 11 12 31 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 4 4 15 16 16 17 19 19 18 20 20 21 39 39 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 18 47 47 116.4364 111.2549 110.4744 110.4758 128.0051 116.907 115.0876 109.0058 110.0028 108.9792 110.2379 108.4631 110.1155 111.0685 111.7755 111.0533 105.4032 109.6871 107.6454 111.0804 111.1248 112.0502 109.7493 104.8172 107.783 111.3436 109.6902 109.7646 110.1623 110.0692 105.6547 111.3089 109.7085 111.2993 110.0234 108.7181 105.6246 110.285 109.4471 110.7403 111.052 107.7012 107.5724 111.7984 112.5654 110.443 108.7975 107.1151 105.8061 112.0684 112.681 110.2936 109.1172 106.8498 105.4639 123.1541 109.0989 127.7469 119.4949 119.4916 121.0135 119.4948 121.7628 118.7424 119.485 121.7579 118.757 120.0019 120.9792 119.0188 120.0093 120.9817 119.009 110.6235 110.3931 111.8631 109.2748 107.08 107.4832 111.8431 110.3891 110.6223 107.4787 107.0718 109.3139 119.9955 120.0052 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 14 14 38 38 13 13 38 38 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 12 12 12 31 31 31 3 3 3 11 11 11 31 31 31 4 4 16 16 4 4 15 15 14 14 19 19 14 14 14 17 17 17 14 14 20 20 14 14 14 18 18 18 15 15 39 39 16 16 40 40 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 22 2 4 8 23 24 8 23 24 9 25 26 9 25 26 11 12 31 11 12 31 1 2 1 2 15 16 15 16 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 17 19 17 19 18 20 18 20 21 39 21 39 41 42 43 41 42 43 21 40 21 40 44 45 46 44 45 46 18 47 18 47 17 47 17 47 -179.2103 59.8099 -61.0025 29.9939 -150.0377 -58.9346 -176.3477 63.4181 177.9799 60.5669 -59.6674 58.9691 -63.5217 175.8311 -177.9462 59.5629 -61.0843 -59.128 178.4168 59.9881 177.3346 54.8795 -63.5492 179.9972 -0.0363 0.221 -179.8124 -89.9999 90.0287 89.7797 -90.1917 -173.4501 64.3496 -51.3164 -52.6141 -174.8145 69.5195 68.0182 -54.1821 -169.8482 172.859 50.845 -65.6888 52.6217 -69.3923 174.0739 -67.0144 170.9716 54.4378 55.958 177.8852 -65.9993 177.1893 -60.8836 55.232 -67.1834 54.7437 170.8593 -55.9879 65.8435 -178.9329 67.2957 -170.873 -55.6494 -177.1965 -55.3651 59.8585 -48.8742 73.9461 -168.0399 72.6327 -164.547 -46.533 -169.8234 -47.0031 71.0108 48.1461 -75.3886 167.0535 -73.85 162.6153 45.0574 168.5278 44.9931 -72.5648 -179.949 0.0047 0.022 179.9756 179.9512 -0.036 -0.0197 179.9931 -0.0122 -179.9668 -179.9672 0.0782 -55.6194 65.458 -174.9039 124.3345 -114.5881 5.0501 0.0077 179.9536 179.9953 -0.0588 174.9193 -65.4639 55.6592 -5.068 114.5488 -124.3281 0.0005 -179.9754 179.956 -0.0199 0.0018 179.9777 -179.9452 0.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 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= 15931 NPrTT= 79920 LenC2= 13272 LenP2D= 41212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.67D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00382 0.00418 0.00527 0.00563 0.00648 0.00685 0.00875 0.00956 0.01012 0.01623 0.01692 0.01779 0.01837 0.01942 0.02049 0.02137 0.02156 0.02157 0.02159 0.02161 0.02214 0.02344 0.03312 0.03454 0.04176 0.04239 0.04406 0.04488 0.05047 0.05122 0.05323 0.05415 0.05450 0.05691 0.05750 0.05755 0.05907 0.05962 0.06116 0.06594 0.07038 0.07119 0.07223 0.07247 0.07419 0.07846 0.07864 0.07931 0.08896 0.09266 0.09308 0.09568 0.12471 0.13327 0.15314 0.15577 0.15847 0.15850 0.15906 0.15977 0.15992 0.15997 0.15999 0.16000 0.16003 0.16006 0.16016 0.16025 0.16056 0.16125 0.16180 0.16601 0.17719 0.20113 0.20911 0.21780 0.22191 0.23116 0.23917 0.24674 0.24995 0.25015 0.25221 0.25588 0.27004 0.28333 0.28624 0.29245 0.29597 0.30492 0.31402 0.32793 0.32973 0.33644 0.33731 0.33813 0.33836 0.33862 0.33885 0.33921 0.33968 0.34035 0.34067 0.34096 0.34115 0.34144 0.34178 0.34192 0.34223 0.34251 0.34263 0.34308 0.34338 0.34424 0.34491 0.34731 0.35169 0.35181 0.35257 0.35539 0.38181 0.38947 0.42098 0.42161 0.42809 0.43960 0.44828 0.46520 0.46672 0.48471 0.49065 0.49843 0.52344 0.91374 RFO step: Lambda=-1.08509996D-07. 1 2 3 0.00128630 0.00000106 0.00000000 0.00000043 0.00000003 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 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 A88 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 2.82491 2.66822 2.37356 2.81428 2.81613 2.84163 2.61932 2.71512 1.93227 2.89078 2.90027 2.09294 2.91872 2.08124 2.12377 2.91771 2.12258 2.08103 2.08936 2.08913 2.08996 2.08792 2.92433 2.92412 2.12410 2.08921 2.08517 2.08748 2.08910 2.08486 2.08748 2.69787 2.69377 2.67187 2.87046 2.67935 2.86239 2.66827 2.07166 2.66495 2.07166 2.09599 2.08967 2.08391 2.08486 2.08816 2.09004 2.07033 2.02098 1.91523 1.96495 1.96439 2.19927 2.00458 2.06646 1.86450 1.93135 1.87938 1.92620 1.94334 1.91804 1.94886 1.90583 1.93819 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0.00002 0.00007 0.00013 -0.00130 -0.00128 -0.00123 -0.00140 -0.00138 -0.00133 -0.00008 0.00000 -0.00026 -0.00017 0.00046 0.00055 0.00050 0.00064 0.00074 0.00069 0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00007 -0.00006 2.82442 2.66816 2.37365 2.81427 2.81610 2.84175 2.61918 2.71539 1.93227 2.89095 2.90034 2.09295 2.91862 2.08125 2.12380 2.91766 2.12260 2.08107 2.08937 2.08916 2.08998 2.08795 2.92435 2.92407 2.12407 2.08921 2.08518 2.08747 2.08911 2.08486 2.08750 2.69784 2.69373 2.67198 2.87045 2.67940 2.86240 2.66827 2.07166 2.66497 2.07167 2.09602 2.08967 2.08389 2.08485 2.08814 2.09006 2.07034 2.02112 1.91529 1.96503 1.96422 2.19940 2.00459 2.06610 1.86463 1.93139 1.87959 1.92607 1.94327 1.91788 1.94890 1.90581 1.93825 1.88869 1.90800 1.87193 1.94952 1.93737 1.90584 1.90824 1.88890 1.87170 1.92066 1.92718 1.90513 1.91643 1.90600 1.88799 1.92157 1.90123 1.92445 1.90523 1.91303 1.89802 1.93977 1.93894 1.91351 1.90216 1.88390 1.88389 1.91881 1.97284 1.91367 1.89501 1.89188 1.86944 1.91864 1.97153 1.91424 1.89488 1.89256 1.86990 2.17568 1.88281 2.22469 2.05063 2.11085 2.12081 2.07108 2.10704 2.10503 2.05701 2.13018 2.09577 2.10689 2.07971 2.09649 2.11951 2.07105 2.09247 1.95921 1.94443 1.93277 1.86857 1.86782 1.88732 1.93322 1.93396 1.94200 1.89958 1.89164 1.86127 2.09057 2.09632 2.09626 -2.74816 1.43774 -0.65881 0.05768 -3.08553 -1.02887 -3.11682 1.10568 3.05198 0.96403 -1.09665 1.02570 -1.10897 3.11431 -3.05469 1.09382 -0.96608 -0.98940 -3.11058 1.09186 3.11805 0.99687 -1.08386 3.10884 -0.03442 0.14434 -2.99892 -2.18517 1.00124 0.77372 -2.32305 -3.06264 1.10212 -0.97120 -0.96195 -3.08037 1.12950 1.17274 -0.94568 -3.01899 3.01932 0.93068 -1.15088 0.95918 -1.12947 3.07216 -1.19037 3.00417 0.92261 1.00621 3.13103 -1.08471 3.10423 -1.05413 1.01331 -1.14560 0.97923 3.04666 -0.99847 1.08774 -3.11828 1.15281 -3.04416 -0.96699 -3.09704 -1.01083 1.06633 -0.91297 1.20760 -2.99124 1.22956 -2.93306 -0.84872 -3.01186 -0.89128 1.19306 0.91716 -1.20222 2.99651 -1.22586 2.93794 0.85348 3.01554 0.89616 -1.18829 -3.11270 0.03759 -0.01620 3.13409 3.12791 0.00896 0.03296 -3.08600 -0.01028 -3.13712 3.12262 -0.00422 -1.20322 0.89224 2.99353 1.94724 -2.24048 -0.13920 -0.02411 3.13628 3.09531 -0.02749 2.84723 -1.32589 0.74181 -0.27124 1.83883 -2.37666 0.01899 -3.13116 -3.13750 -0.00446 -0.00129 -3.13433 3.12128 -0.01176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000014 0.005880 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.210846e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 5 13 13 6 7 10 13 14 38 8 9 22 8 23 24 9 25 26 27 28 29 30 11 12 31 32 33 34 35 36 37 15 16 17 19 18 20 21 39 21 40 41 42 43 44 45 46 47 1.4949 1.412 1.256 1.4893 1.4902 1.5037 1.3861 1.4368 1.0225 1.5297 1.5348 1.1075 1.5445 1.1013 1.1239 1.544 1.1232 1.1012 1.1056 1.1055 1.106 1.1049 1.5475 1.5474 1.124 1.1056 1.1034 1.1046 1.1055 1.1033 1.1046 1.4277 1.4255 1.4139 1.519 1.4179 1.5147 1.412 1.0963 1.4102 1.0963 1.1091 1.1058 1.1028 1.1033 1.105 1.106 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A88 5 6 6 7 13 13 14 1 1 1 8 8 9 3 3 3 8 8 23 3 3 3 9 9 25 5 5 5 6 6 27 5 5 5 7 7 29 3 3 3 11 11 12 10 10 10 32 32 33 10 10 10 35 35 36 1 1 2 4 4 15 14 14 17 14 14 18 15 15 21 16 16 21 15 15 15 41 41 42 16 16 16 44 44 45 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 13 7 10 10 14 38 38 8 9 22 9 22 22 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 11 12 31 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 4 4 15 16 16 17 19 19 18 20 20 21 39 39 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 18 47 47 115.7934 109.7347 112.5833 112.5515 126.0089 114.8538 118.3994 106.8281 110.6581 107.6803 110.3634 111.345 109.8954 111.6615 109.1962 111.05 108.2129 109.3243 107.2551 111.6957 111.0056 109.1953 109.3331 108.2237 107.2462 110.0427 110.4228 109.1627 109.8003 109.199 108.176 110.099 108.9319 110.2625 109.1609 109.6055 108.7518 111.1403 111.0994 109.6394 108.9798 107.9402 107.9339 109.9391 113.042 109.6443 108.5696 108.4007 107.1086 109.9323 112.9619 109.6725 108.5707 108.435 107.1369 124.6628 107.8741 127.463 117.5021 120.9414 121.506 118.6671 120.7137 120.6173 117.8644 122.0446 120.0785 120.7177 119.1588 120.118 121.4356 118.6635 119.8923 112.249 111.4071 110.7433 107.0635 107.0224 108.1318 110.7678 110.8088 111.2747 108.8316 108.3805 106.6413 119.7807 120.1068 120.1107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 14 14 38 38 13 13 38 38 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 12 12 12 31 31 31 3 3 3 11 11 11 31 31 31 4 4 16 16 4 4 15 15 14 14 19 19 14 14 14 17 17 17 14 14 20 20 14 14 14 18 18 18 15 15 39 39 16 16 40 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 5 5 5 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 8 9 22 2 4 8 23 24 8 23 24 9 25 26 9 25 26 11 12 31 11 12 31 1 2 1 2 15 16 15 16 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 17 19 17 19 18 20 18 20 21 39 21 39 41 42 43 41 42 43 21 40 21 40 44 45 46 44 45 46 18 47 18 47 17 47 17 -157.4712 82.3595 -37.7665 3.369 -176.7166 -58.9621 -178.5909 63.3395 174.8464 55.2177 -62.8519 58.7757 -63.5297 178.4387 -175.0149 62.6798 -55.3518 -56.7701 -178.3013 62.481 178.5701 57.0389 -62.1788 178.1931 -1.8956 8.2552 -171.8335 -125.1934 57.3542 44.4239 -133.0285 -175.469 63.1582 -55.6435 -55.1107 -176.4835 64.7148 67.2177 -54.1551 -172.9568 172.9824 53.3122 -65.9559 54.9505 -64.7197 176.0122 -68.2258 172.104 52.8359 57.6547 179.3986 -62.1487 177.862 -60.3941 58.0585 -65.6317 56.1122 174.5648 -57.2042 62.3269 -178.6584 66.0551 -174.4138 -55.3991 -177.4384 -57.9073 61.1074 -52.3766 69.119 -171.4567 70.3849 -168.1195 -48.6952 -172.639 -51.1434 68.2809 52.5389 -68.8983 171.6742 -70.2472 168.3156 48.8881 172.7727 51.3355 -68.092 -178.3627 2.1417 -0.9256 179.5788 179.2319 0.5185 1.8824 -176.831 -0.5871 -179.7449 178.909 -0.2488 -68.8652 51.1948 171.5868 111.6491 -128.2909 -7.8989 -1.3769 179.6953 177.3629 -1.5649 163.108 -75.9996 42.4734 -15.5776 105.3148 -136.2122 1.0852 -179.4044 -179.7651 -0.2546 -0.0747 -179.5851 178.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:11,12,19,20,21,17,18,8,9,6,7,10,15,16,5,14,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s5s6;s5s7;s3;s10;s10;s1s2s4;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286904 0.000000 4.185753 5.358403 0.000000 2.244824 2.341101 6.063751 0.000000 1.421803 2.752772 2.922434 3.500351 0.000000 3.756484 5.195707 1.470009 5.910376 2.521831 0.000000 3.765635 4.357182 1.469935 5.362088 2.521749 2.426583 0.000000 2.400184 4.222578 2.472262 4.593011 1.525376 1.528350 2.899764 0.000000 2.415571 3.093828 2.472210 3.837126 1.526111 2.900207 1.528149 2.503259 0.000000 5.613565 6.611580 1.462637 7.489380 4.291002 2.409230 2.409190 3.771434 3.771314 0.000000 6.417641 7.751793 2.452768 8.396019 5.188329 2.863946 3.763411 4.253298 4.923225 1.526117 0.000000 6.389940 7.146739 2.439517 7.976924 5.149462 3.754784 2.803489 4.911160 4.204973 1.525266 2.515508 0.000000 1.374189 1.224911 5.115890 1.381487 2.376894 4.890825 4.342519 3.680455 2.885675 6.497398 7.483685 7.085899 0.000000 3.621735 3.005174 7.297923 1.413470 4.799304 7.249940 6.448834 5.981149 4.945454 8.688587 9.676705 9.040798 2.512184 0.000000 4.462440 3.693309 7.584310 2.419803 5.440615 7.795923 6.616509 6.671174 5.193530 8.905503 9.972895 9.023873 3.366160 1.387794 0.000000 4.462625 3.693353 8.410000 2.419908 5.716247 8.196181 7.589089 6.857130 6.094264 9.809193 10.769555 10.263269 3.366436 1.387963 2.416056 0.000000 5.805995 4.792958 8.923144 3.694652 6.787185 9.165173 7.891350 8.050776 6.511963 10.211859 11.319300 10.253085 4.636962 2.403700 1.394867 2.789790 0.000000 5.805963 4.792811 9.634570 3.694538 7.009884 9.507777 8.722720 8.205349 7.250515 11.008625 12.026905 11.358930 4.636978 2.403602 2.789596 1.394722 2.415893 0.000000 4.382622 3.903579 6.736246 2.870720 5.084615 7.193314 5.758600 6.251327 4.462242 7.979596 9.062588 7.915993 3.534649 2.518573 1.494528 3.795117 2.486803 4.283889 0.000000 4.382692 3.903099 8.538305 2.870728 5.679766 8.067356 7.871330 6.657280 6.411152 9.946052 10.796895 10.606105 3.534786 2.518687 3.795076 1.494559 4.284118 2.486895 5.036760 0.000000 6.372439 5.257190 9.862773 4.189017 7.472309 9.940401 8.855918 8.730816 7.429966 11.190313 12.276836 11.354429 5.156264 2.775548 2.415890 2.416048 1.394736 1.394959 3.773990 3.774306 0.000000 2.059901 2.590185 3.363767 3.977839 1.098199 2.811323 2.826821 2.143325 2.165140 4.535287 5.512798 5.467640 2.658829 5.164393 5.874958 5.924658 7.144846 7.185592 5.664307 5.770716 7.720631 0.000000 4.494703 6.157488 2.133365 6.655253 3.429465 1.094092 3.389592 2.102659 3.878003 2.691049 2.511027 4.107398 5.738727 8.034246 8.619457 8.953960 10.005540 10.294924 8.013089 8.744080 10.768315 3.774801 0.000000 4.135190 5.221594 2.127423 6.314301 2.822633 1.097917 2.723494 2.161448 3.328993 2.674862 3.248100 4.075449 5.141965 7.612206 8.214096 8.466577 9.546612 9.764519 7.707125 8.256665 10.250639 2.668680 1.769380 0.000000 4.145328 4.338255 2.128259 5.775710 2.824168 2.725371 1.097942 3.330366 2.162083 2.675082 4.104146 3.165775 4.594264 6.809891 7.038408 7.847485 8.259211 8.958503 6.308126 8.055605 9.141799 2.687694 3.741908 2.562073 0.000000 4.501004 4.882546 2.136665 5.777654 3.424312 3.391456 1.094110 3.875278 2.094631 2.699151 4.096738 2.451743 4.899217 6.725663 6.666743 7.954367 7.872195 8.988553 5.622337 8.417386 8.952409 3.791485 4.244085 3.743312 1.770966 0.000000 2.689209 4.518469 3.419567 4.876147 2.158107 2.166720 3.884991 1.096886 3.454366 4.569844 4.870177 5.841152 3.979112 6.268474 7.139872 6.956764 8.492091 8.338571 6.920280 6.519590 9.021829 2.433608 2.437783 2.466075 4.131494 4.909111 0.000000 2.589915 4.693967 2.778141 4.528544 2.160268 2.166757 3.353094 1.098512 2.821812 4.105262 4.396067 5.100866 3.911837 5.920990 6.549115 6.861267 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38.0921 13.3213 -24.6636 9.1182 4.7961 -1.5363 -2.9531 -11079.0762 -1500.7721 -419.8606 -52.1929 -61.1719 -100.2256 -11.2659 22.2772 3.9191 -2088.3571 -2132.3449 -329.5265 15.8878 -0.5465 -6.6183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:11,12,19,20,21,17,18,8,9,6,7,10,15,16,5,14,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s5s6;s5s7;s3;s10;s10;s1s2s4;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364015 0.000000 4.284760 5.501151 0.000000 2.261912 2.369968 6.478697 0.000000 1.494879 2.795216 2.951123 3.645062 0.000000 3.808062 5.195309 1.489252 6.056947 2.518954 0.000000 3.847984 4.525533 1.490233 5.818215 2.523486 2.436687 0.000000 2.428746 4.218861 2.510279 4.660322 1.529737 1.544519 2.918645 0.000000 2.491774 3.324794 2.511147 4.333895 1.534755 2.917462 1.543984 2.515847 0.000000 5.764292 6.802282 1.503728 7.951144 4.376320 2.489792 2.490146 3.861483 3.861834 0.000000 6.562530 7.917296 2.516822 8.813859 5.278037 2.955576 3.857929 4.346224 5.024407 1.547487 0.000000 6.586018 7.481223 2.516113 8.645554 5.280331 3.856717 2.957229 5.022395 4.347807 1.547375 2.519259 0.000000 1.411962 1.256034 5.346923 1.386086 2.462754 4.952020 4.599146 3.703009 3.196761 6.774028 7.730779 7.502167 0.000000 3.657387 2.999535 7.794564 1.436778 4.951663 7.414710 7.000203 6.058240 5.524418 9.242774 10.179446 9.871203 2.515396 0.000000 4.589128 4.122593 8.585695 2.448867 5.913040 8.368688 7.756181 7.006074 6.235518 10.042705 10.990469 10.514871 3.601516 1.427653 0.000000 4.456756 3.266784 8.509880 2.490471 5.592322 8.001480 7.683234 6.713861 6.316322 9.902896 10.864620 10.625139 3.190744 1.425484 2.489423 0.000000 5.934029 5.147757 9.918809 3.740789 7.220649 9.705261 9.017145 8.360446 7.522285 11.356719 12.349820 11.797695 4.834566 2.444170 1.413895 2.851047 0.000000 5.831472 4.494063 9.849633 3.764327 6.961011 9.394003 8.947894 8.120688 7.580682 11.230214 12.236985 11.887046 4.536474 2.435485 2.834758 1.417853 2.441405 0.000000 4.550587 4.672755 8.230949 2.867525 5.855976 8.174557 7.482990 6.828234 5.954158 9.685807 10.573039 10.027911 3.933549 2.561386 1.518983 3.879408 2.548342 4.353707 0.000000 4.315293 3.039010 8.122848 2.968363 5.220676 7.428508 7.388661 6.238371 6.186524 9.442295 10.353268 10.325134 3.171422 2.572470 3.886234 1.514711 4.364796 2.541139 5.132395 0.000000 6.458909 5.302045 10.489194 4.256340 7.674848 10.164986 9.551468 8.852630 8.115223 11.898877 12.922627 12.429500 5.215618 2.820318 2.456087 2.466715 1.411986 1.410228 3.849194 3.846999 0.000000 2.113516 2.454004 3.411251 3.892056 1.107535 2.841248 2.833932 2.190907 2.176925 4.651072 5.634295 5.631870 2.567066 5.040072 6.159331 5.407860 7.364108 6.754641 6.353430 4.799958 7.622262 0.000000 4.581168 6.175771 2.123543 6.819434 3.462246 1.101347 3.392714 2.159127 3.910751 2.694670 2.527686 4.126801 5.821427 8.213864 9.153457 8.819176 10.513302 10.228401 8.898410 8.218005 10.999595 3.834553 0.000000 4.176469 5.124753 2.164078 6.320453 2.808782 1.123850 2.736561 2.190294 3.348308 2.793151 3.375072 4.224127 5.109869 7.595000 8.669058 7.994489 9.942270 9.367973 8.656466 7.249029 10.256039 2.674253 1.791731 0.000000 4.217692 4.412070 2.163892 6.083928 2.816049 2.737457 1.123218 3.352977 2.189469 2.791086 4.221609 3.375534 4.754809 7.173905 8.052512 7.663605 9.240883 8.901644 7.976189 7.209871 9.620979 2.669732 3.743115 2.556296 0.000000 4.637179 5.180928 2.124303 6.447376 3.466928 3.392362 1.101235 3.910218 2.158718 2.695928 4.129652 2.530729 5.294451 7.555418 8.162730 8.312920 9.389250 9.508488 7.769881 8.154843 9.999422 3.824878 4.225603 3.743118 1.791028 0.000000 2.701239 4.427309 3.460077 4.709811 2.177820 2.182868 3.914953 1.105640 3.481444 4.664908 4.957497 5.957853 3.870644 6.071236 7.133889 6.577166 8.448934 7.994561 7.106995 5.934751 8.829798 2.502422 2.494741 2.495008 4.161796 4.953067 0.000000 2.618940 4.759932 2.774208 4.744954 2.161600 2.175025 3.325929 1.105519 2.786751 4.139968 4.452430 5.133100 4.020516 6.179481 6.954101 7.021456 8.352294 8.407383 6.556174 6.740959 8.997866 3.092453 2.470144 3.101209 4.033461 4.131308 1.790860 0.000000 2.676466 3.958862 2.776016 4.410851 2.163338 3.325777 2.174389 2.784719 1.105960 4.141887 5.138500 4.453745 3.540723 5.636244 6.146893 6.626934 7.481215 7.866784 5.604374 6.689160 8.245837 3.080963 4.133779 4.030628 3.100289 2.468407 3.802154 2.598593 0.000000 2.797569 2.822473 3.458539 4.139516 2.179623 3.908634 2.179324 3.478206 1.104878 4.662326 5.957145 4.960094 2.993375 5.121089 5.776072 5.859082 6.964628 7.021937 5.597780 5.837118 7.512782 2.473567 4.949036 4.148712 2.486402 2.495782 4.327612 3.804165 1.797093 0.000000 6.076136 6.803461 2.158889 8.219619 4.602827 2.772293 2.769885 4.221922 4.219247 1.124027 2.174792 2.174611 6.951681 9.453734 10.354532 9.967455 11.620469 11.277335 10.148998 9.376963 12.041465 4.607637 3.081072 2.602805 2.597721 3.078859 4.892206 4.746248 4.745346 4.883154 0.000000 6.482640 8.083092 2.711603 8.703156 5.355940 3.201766 4.113607 4.329478 5.064368 2.187202 1.105562 2.845040 7.739984 10.097917 10.810032 10.899483 12.197185 12.272873 10.261198 10.502344 12.870682 5.908492 2.663452 3.915244 4.723098 4.319569 4.986599 4.156362 4.941639 6.061421 3.095866 0.000000 6.513612 7.897582 2.888230 8.772562 5.250333 2.747502 4.268029 4.148686 5.312947 2.224621 1.103424 3.499068 7.696078 10.148936 11.060113 10.740699 12.415915 12.135864 10.746370 10.105243 12.909647 5.502866 2.063060 2.993748 4.487458 4.770701 4.528719 4.380487 5.530080 6.279234 2.494105 1.793539 0.000000 7.623804 8.874552 3.463039 9.867338 6.304594 4.004643 4.659750 5.434532 5.950000 2.182728 1.104645 2.660904 8.755449 11.216694 12.017242 11.887791 13.366631 13.248928 11.585892 11.360746 13.936072 6.601352 3.584420 4.282986 4.926691 4.764218 6.031262 5.551522 6.074728 6.815002 2.555985 1.792626 1.776215 0.000000 6.510020 7.622075 2.711775 8.520268 5.359944 4.111278 3.207330 5.060934 4.335766 2.186973 2.843683 1.105505 7.494318 9.762929 10.287130 10.642759 11.592457 11.896710 9.652556 10.474120 12.335750 5.907527 4.314549 4.724451 3.919269 2.672040 6.057915 4.934417 4.162227 4.997700 3.095719 2.726275 3.891853 3.089844 0.000000 6.551186 7.117706 2.884405 8.473067 5.251066 4.265345 2.744806 5.308941 4.145054 2.223407 3.498649 1.103260 7.289036 9.601915 10.221746 10.312820 11.441695 11.512534 9.792960 10.052062 12.035730 5.495660 4.766976 4.489404 2.992685 2.060052 6.280436 5.521607 4.374682 4.526338 2.493715 3.891990 4.376149 3.652499 1.793371 0.000000 7.642633 8.517272 3.462993 9.728842 6.306297 4.659415 4.005050 5.948987 5.435480 2.182997 2.662777 1.104649 8.569565 10.959104 11.617537 11.685691 12.897630 12.950773 11.129590 11.336432 13.515036 6.598882 4.762811 4.929499 4.280834 3.585888 6.816644 6.071041 5.553451 6.031964 2.554870 3.094403 3.653253 2.328127 1.792971 1.776411 0.000000 2.293008 3.215831 6.447812 1.022511 3.781394 6.014169 5.966926 4.535725 4.470764 7.948601 8.679624 8.644703 2.039154 2.123048 2.730252 3.295317 4.091876 4.482004 2.702915 3.799983 4.806639 4.264883 6.660234 6.434560 6.391234 6.584320 4.581058 4.397096 4.324728 4.472087 8.338198 8.448694 8.644727 9.754228 8.411570 8.580076 9.725881 0.000000 6.741128 6.076461 10.616317 4.616790 8.030785 10.494038 9.706718 9.152503 8.206257 12.050060 13.042747 12.395433 5.725100 3.437481 2.170565 3.947317 1.096274 3.436224 2.744056 5.460929 2.179212 8.256719 11.289419 10.798977 9.999775 9.991752 9.301675 9.052724 8.058581 7.635631 12.373544 12.830821 13.168320 14.048809 12.118301 12.029648 13.496633 4.829777 0.000000 6.583566 5.078486 10.507574 4.652486 7.617461 9.982508 9.600003 8.763805 8.308460 11.844398 12.857999 12.554481 5.278074 3.427777 3.930998 2.168702 3.434910 1.096276 5.449964 2.725436 2.175207 7.277265 10.817887 9.848992 9.445315 10.199089 8.559808 9.145821 8.693388 7.737013 11.803021 12.963653 12.700512 13.855384 12.639467 12.158443 13.595138 5.410698 4.342325 0.000000 4.478737 5.089691 8.195313 2.966911 5.865487 8.036494 7.635451 6.618236 6.109364 9.673958 10.416977 10.098124 4.132135 2.961510 2.193932 4.292446 3.244464 4.887092 1.109148 5.411373 4.481144 6.467657 8.648033 8.598395 8.208691 7.990835 6.817557 6.225600 5.659835 5.949260 10.203695 10.026396 10.540791 11.456494 9.668599 9.983444 11.190299 2.434295 3.436336 5.962319 0.000000 3.989613 4.167262 7.342311 2.750875 5.141712 7.425295 6.535131 6.177605 5.033886 8.764699 9.709966 9.022293 3.477305 2.830987 2.180886 4.200359 3.328175 4.863133 1.105803 5.292832 4.528197 5.696561 8.191735 7.933509 7.066926 6.747196 6.601791 5.905564 4.647829 4.643904 9.244668 9.411446 9.955087 10.692967 8.640821 8.755580 10.121654 2.644177 3.589206 5.940067 1.781235 0.000000 5.605964 5.627163 9.111271 3.951459 6.861470 9.153515 8.322085 7.843988 6.821878 10.537590 11.445891 10.767696 4.980643 3.469472 2.170240 4.656467 2.640706 4.855079 1.102757 6.020628 4.048032 7.371834 9.878168 9.662655 8.841468 8.505542 8.169383 7.523061 6.409054 6.403971 11.031618 11.097402 11.679195 12.434466 10.338442 10.495433 11.862129 3.796408 2.375717 5.930931 1.778316 1.788256 0.000000 5.374695 4.049625 9.088633 4.026605 6.223566 8.328161 8.369352 7.181287 7.227608 10.366704 11.258243 11.291513 4.267094 3.463663 4.640365 2.167170 4.849077 2.641455 5.995568 1.103260 4.040193 5.717307 9.088739 8.064400 8.112690 9.153652 6.786633 7.727463 7.769799 6.866841 10.233892 11.450642 10.951862 12.252675 11.487833 11.008278 12.280164 4.807447 5.922381 2.378141 6.272327 6.259944 6.809230 0.000000 4.090586 2.365847 7.524768 3.168113 4.730434 6.908731 6.688960 5.872574 5.600369 8.772402 9.776681 9.619209 2.905474 3.002959 4.331702 2.169009 4.894263 3.177263 5.476171 1.105007 4.435301 4.150454 7.776883 6.631636 6.394661 7.435861 5.669146 6.496060 6.240794 5.168592 8.624971 10.012217 9.562041 10.740994 9.847530 9.277553 10.607992 4.108062 5.973997 3.328385 5.866419 5.424350 6.375727 1.795899 0.000000 3.811376 3.148173 7.665185 2.750609 4.766637 6.830739 7.115471 5.571608 5.925602 9.005405 9.784187 9.992916 2.955749 2.797597 4.169117 2.175617 4.867546 3.360416 5.221684 1.106004 4.553762 4.425846 7.522981 6.699461 7.007029 7.966812 5.135696 6.044165 6.380201 5.774252 8.986912 9.891939 9.466435 10.819118 10.116981 9.834839 10.993483 3.383911 5.941799 3.638462 5.283503 5.370934 6.202757 1.791635 1.773211 0.000000 7.550507 6.308732 11.550921 5.351877 8.748209 11.241688 10.577737 9.941503 9.156936 12.947928 13.995450 13.449986 6.292022 3.915878 3.447072 3.455570 2.178509 2.176969 4.725487 4.717148 1.095571 8.663776 12.085353 11.309089 10.619384 10.995719 9.910350 10.092950 9.292052 8.511102 13.070771 13.952290 13.987473 15.001275 13.360954 13.021326 14.532633 5.884638 2.511634 2.506224 5.365785 5.445696 4.731522 4.719656 5.298399 5.480230 0.000000 0.9162812 0.1015080 0.0978384 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= 248 248 248 248 249 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 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= 15931 NPrTT= 79920 LenC2= 12952 LenP2D= 39983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.00D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 245 245 245 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.624482842622 -921.661022441583 -0.036539598961 -921.972916172562 -0.311893730980 -920.843555142516 1.129361030046 -922.015842306245 -1.172287163729 -922.130795098232 -0.114952791987 -922.132137300571 -0.001342202339 -922.132311705313 -0.000174404742 -922.132375578122 -0.000063872809 -922.132568904424 -0.000193326302 -922.132568437709 0.000000466714 -922.132569349210 -0.000000911501 -922.132569446103 -0.000000096892 -922.132569477887 -0.000000031785 -922.132569479883 -0.000000001995 -922.132569479966 -0.000000000083 -922.132569479981 -0.000000000015 -922.132569480 17 9.189079015063e+02 -5.546947184712e+03 2.006449158658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16821715e-01 -1.43014751e-01 7.10063590e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011289680 0.016146145 0.036549647 0.007674390 -0.010094229 -0.046189169 0.002117888 -0.000217659 0.004521299 -0.012843625 0.007945164 0.013856765 -0.026889159 -0.004641991 -0.012029160 0.014080047 0.003258010 0.010425825 0.016092567 -0.000997995 0.010086401 0.008512140 0.004091900 0.003645451 0.000572650 -0.002849853 -0.002909627 -0.008234803 -0.009976637 0.011906568 -0.011242574 0.000670490 0.001665627 -0.010995832 -0.009647001 -0.003009500 0.017511114 0.000209587 0.025115904 -0.005092204 0.003143992 -0.009779869 -0.002401043 -0.025075698 0.002062388 0.015329164 0.019775913 -0.004297500 0.010043480 -0.005655226 -0.001124297 0.011408718 -0.003079952 -0.001617468 -0.004804634 -0.003861461 0.001976913 -0.000838887 0.006280319 0.000304947 0.010075739 -0.004023973 -0.002502906 -0.000330561 0.000279471 -0.008570509 -0.007087168 -0.002383356 0.001682413 -0.003118148 0.006207825 -0.013924278 -0.001801197 0.003785439 -0.014540443 -0.007323011 -0.003681355 0.000788834 -0.000025808 0.006818361 -0.002123279 0.000053851 -0.005036129 0.003973527 -0.002710321 0.000608300 0.007415312 0.003949361 0.000202935 -0.006521650 -0.002541804 0.005877411 -0.014602699 0.003918829 -0.001200098 0.004807137 0.000300784 0.006184591 0.000396636 -0.005198555 -0.003205353 -0.001935135 0.003920694 -0.000256910 0.004873962 0.003950693 -0.002472980 -0.003298646 -0.006616472 -0.000410407 -0.000233453 -0.008370711 0.002869741 0.003520991 -0.001737195 -0.006160672 0.000765057 0.002810560 0.005741477 -0.000892135 -0.007229112 0.001159665 0.004038689 -0.007826391 0.000574690 -0.002272529 0.002942898 -0.004152446 -0.000489239 0.004902681 0.000881723 -0.001182814 -0.006455458 0.004095936 -0.002483577 -0.005998104 0.004858853 0.003455044 0.006254849 -0.002586557 -0.001305458 0.046189169 0.009057840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.159731322926 -922.159756321818 -0.000024998892 -922.159755782718 0.000000539100 -922.159756440176 -0.000000657458 -922.159756467354 -0.000000027178 -922.159756470892 -0.000000003537 -922.159756471243 -0.000000000352 -922.159756471251 -0.000000000007 -922.159756471241 0.000000000010 -922.159756471 9 9.174517371167e+02 -5.463104241568e+03 1.965475406391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -18.790988 -18.741972 -14.033811 -13.985175 -10.041215 -9.951702 -9.943249 -9.927612 -9.917036 -9.916174 -9.915363 -9.913472 -9.900637 -9.899536 -9.897626 -9.897484 -9.893711 -9.889923 -9.881538 -9.881067 -9.878322 -0.999313 -0.919729 -0.861056 -0.837483 -0.772317 -0.731599 -0.709037 -0.689485 -0.682022 -0.676700 -0.632739 -0.615630 -0.610357 -0.591855 -0.559952 -0.554529 -0.531709 -0.514542 -0.506290 -0.494747 -0.489924 -0.461095 -0.443965 -0.427054 -0.414405 -0.404615 -0.403061 -0.398723 -0.393031 -0.387837 -0.381233 -0.374460 -0.372115 -0.367076 -0.357449 -0.356408 -0.354973 -0.350206 -0.339876 -0.336156 -0.325843 -0.324949 -0.317913 -0.308597 -0.303868 -0.303083 -0.301122 -0.298441 -0.293032 -0.287831 -0.282730 -0.273332 -0.248998 -0.239043 -0.223568 -0.210202 -0.198863 -0.163270 -0.037734 -0.028400 0.000456 0.047761 0.065423 0.087075 0.092621 0.096547 0.098708 0.100115 0.101464 0.108537 0.113819 0.113968 0.117246 0.127015 0.131811 0.139940 0.142721 0.145442 0.147530 0.151343 0.155051 0.157822 0.160563 0.161755 0.166546 0.168075 0.173803 0.175493 0.180064 0.186162 0.187234 0.190424 0.194677 0.197134 0.204091 0.210284 0.212502 0.215797 0.228903 0.235172 0.237255 0.240015 0.245162 0.248675 0.256828 0.258861 0.259655 0.276104 0.283165 0.284234 0.291303 0.301208 0.306674 0.312644 0.317795 0.318994 0.322948 0.336847 0.345174 0.348624 0.353385 0.355303 0.356008 0.370081 0.374275 0.380042 0.382274 0.387298 0.389762 0.395859 0.396767 0.402856 0.409210 0.414093 0.418715 0.424246 0.427069 0.437726 0.444514 0.450180 0.455232 0.465920 0.478045 0.480232 0.494114 0.498512 0.502900 0.519147 0.527787 0.539026 0.551011 0.565317 0.572834 0.586360 0.591978 0.626648 0.635748 0.641312 0.659531 0.684149 0.704614 0.718337 0.738472 0.765963 0.780813 0.794773 0.820658 0.825629 0.834136 0.848491 0.850982 0.860785 0.874694 0.887143 0.906280 0.918455 0.931707 0.942470 0.947614 0.955623 0.968372 0.974198 0.984121 1.004060 1.012887 1.018965 1.046536 1.058984 1.069382 1.077710 1.084580 1.089281 1.092138 1.096418 1.101866 1.132361 1.137434 1.148789 1.151525 1.163418 1.176325 1.185087 1.200901 1.207403 1.213367 1.227752 1.260229 1.276908 1.282472 1.314366 1.318803 1.331830 1.337935 1.394556 1.445160 1.489287 1.520185 1.588459 1.706283 1.770213 22.313086 22.409166 22.475309 22.538132 22.558559 22.595808 22.598872 22.605566 22.626275 22.645387 22.648782 22.649205 22.668198 22.687484 22.695214 22.701926 22.799005 31.511402 31.558291 41.542864 41.555363 29.115994 29.117281 22.044980 22.049402 15.958649 15.959493 15.955660 15.960844 15.957991 15.955293 15.957885 15.955438 15.955671 15.955032 15.955987 15.954962 15.955983 15.955934 15.956350 15.956376 15.955420 2.404934 2.759484 2.001712 1.674095 1.553215 1.479070 1.492398 1.553231 1.426055 1.609312 1.518527 1.340954 1.518163 1.649074 1.447836 1.634080 1.466113 1.511503 1.531265 1.160329 1.512620 1.483065 1.083595 1.276887 1.347696 1.196333 1.168210 1.254078 1.581516 1.218069 1.172779 1.351429 1.420648 1.300176 1.130698 1.225859 1.110195 1.136537 1.400748 1.065220 1.207033 1.485506 1.354472 1.261416 1.151921 1.290904 1.269286 1.384722 1.376799 1.662005 1.341558 1.500819 1.630380 2.217168 2.424617 1.194587 1.567606 1.646735 1.594582 1.435231 2.289216 1.873079 1.430633 1.505638 1.229836 1.360296 1.461805 1.293608 1.202711 1.124519 1.203326 1.106911 1.301202 1.402438 1.259773 1.096957 1.260406 1.158264 1.162613 1.202373 1.197876 1.467183 1.324932 1.068818 1.125429 1.308052 1.172502 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-0.000001824 -0.000000766 -0.000004579 -0.000003156 -0.000005323 0.000001660 0.000010926 0.000001041 0.000001182 0.000018640 -0.000000951 0.000011827 -0.000006268 264.1940999999998 AuxInfo=1/0/N:11,12,19,20,21,17,18,8,9,6,7,10,15,16,5,14,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s5s6;s5s7;s3;s10;s10;s1s2s4;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000036532 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:11,12,19,20,21,17,18,8,9,6,7,10,15,16,5,14,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s5s6;s5s7;s3;s10;s10;s1s2s4;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9649.inp" -scrdir="/scratch/" chk=000036532-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036532 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000355 0.000084 0.090885 0.025264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.112400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.0173445243 262 608 262 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 0 264.1940999999998 AuxInfo=1/0/N:11,12,19,20,21,17,18,8,9,6,7,10,15,16,5,14,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s5s6;s5s7;s3;s10;s10;s1s2s4;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364015 0.000000 4.284761 5.501152 0.000000 2.261912 2.369968 6.478698 0.000000 1.494880 2.795217 2.951123 3.645063 0.000000 3.808062 5.195308 1.489252 6.056947 2.518953 0.000000 3.847984 4.525533 1.490232 5.818215 2.523486 2.436686 0.000000 2.428746 4.218861 2.510280 4.660322 1.529736 1.544520 2.918645 0.000000 2.491774 3.324794 2.511147 4.333895 1.534755 2.917461 1.543985 2.515847 0.000000 5.764292 6.802283 1.503728 7.951145 4.376320 2.489792 2.490146 3.861484 3.861834 0.000000 6.562530 7.917296 2.516821 8.813859 5.278037 2.955576 3.857928 4.346224 5.024406 1.547486 0.000000 6.586018 7.481224 2.516113 8.645554 5.280331 3.856717 2.957229 5.022395 4.347807 1.547376 2.519259 0.000000 1.411961 1.256034 5.346923 1.386087 2.462754 4.952019 4.599146 3.703009 3.196760 6.774028 7.730778 7.502166 0.000000 3.657387 2.999534 7.794564 1.436777 4.951663 7.414709 7.000203 6.058239 5.524418 9.242774 10.179446 9.871203 2.515396 0.000000 4.589128 4.122593 8.585696 2.448867 5.913041 8.368688 7.756182 7.006074 6.235518 10.042705 10.990469 10.514871 3.601517 1.427653 0.000000 4.456756 3.266784 8.509881 2.490471 5.592323 8.001480 7.683234 6.713861 6.316323 9.902896 10.864620 10.625140 3.190744 1.425484 2.489424 0.000000 5.934029 5.147756 9.918809 3.740788 7.220649 9.705260 9.017145 8.360445 7.522285 11.356719 12.349819 11.797695 4.834566 2.444170 1.413895 2.851046 0.000000 5.831472 4.494063 9.849633 3.764327 6.961012 9.394003 8.947895 8.120688 7.580683 11.230215 12.236985 11.887046 4.536474 2.435485 2.834759 1.417853 2.441405 0.000000 4.550586 4.672755 8.230949 2.867524 5.855976 8.174556 7.482990 6.828233 5.954157 9.685807 10.573039 10.027910 3.933549 2.561386 1.518983 3.879408 2.548342 4.353708 0.000000 4.315293 3.039010 8.122849 2.968363 5.220677 7.428508 7.388661 6.238371 6.186524 9.442295 10.353268 10.325135 3.171423 2.572470 3.886235 1.514711 4.364796 2.541139 5.132395 0.000000 6.458909 5.302045 10.489194 4.256339 7.674848 10.164986 9.551469 8.852630 8.115223 11.898878 12.922627 12.429500 5.215618 2.820319 2.456087 2.466716 1.411986 1.410228 3.849194 3.846999 0.000000 2.113516 2.454004 3.411252 3.892056 1.107536 2.841248 2.833932 2.190908 2.176926 4.651073 5.634295 5.631870 2.567066 5.040071 6.159331 5.407860 7.364107 6.754641 6.353429 4.799958 7.622261 0.000000 4.581169 6.175771 2.123543 6.819435 3.462246 1.101347 3.392713 2.159127 3.910751 2.694669 2.527685 4.126801 5.821427 8.213863 9.153457 8.819177 10.513301 10.228402 8.898409 8.218005 10.999595 3.834554 0.000000 4.176470 5.124754 2.164079 6.320454 2.808782 1.123850 2.736561 2.190295 3.348308 2.793150 3.375071 4.224128 5.109869 7.595000 8.669059 7.994490 9.942270 9.367974 8.656466 7.249030 10.256040 2.674254 1.791731 0.000000 4.217692 4.412070 2.163892 6.083928 2.816048 2.737456 1.123218 3.352977 2.189469 2.791087 4.221609 3.375534 4.754808 7.173904 8.052512 7.663605 9.240882 8.901644 7.976188 7.209871 9.620979 2.669732 3.743115 2.556297 0.000000 4.637180 5.180929 2.124303 6.447377 3.466928 3.392362 1.101236 3.910219 2.158718 2.695929 4.129652 2.530729 5.294451 7.555418 8.162730 8.312921 9.389250 9.508489 7.769881 8.154844 9.999423 3.824879 4.225603 3.743118 1.791029 0.000000 2.701239 4.427309 3.460077 4.709811 2.177820 2.182868 3.914953 1.105641 3.481444 4.664909 4.957497 5.957853 3.870644 6.071236 7.133889 6.577165 8.448933 7.994561 7.106994 5.934751 8.829798 2.502423 2.494741 2.495008 4.161796 4.953068 0.000000 2.618941 4.759933 2.774208 4.744954 2.161600 2.175025 3.325928 1.105519 2.786752 4.139968 4.452429 5.133100 4.020516 6.179482 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4.113606 4.329479 5.064368 2.187201 1.105562 2.845041 7.739984 10.097917 10.810032 10.899483 12.197184 12.272873 10.261197 10.502344 12.870682 5.908493 2.663451 3.915244 4.723098 4.319569 4.986600 4.156362 4.941639 6.061421 3.095866 0.000000 6.513613 7.897582 2.888230 8.772563 5.250333 2.747503 4.268029 4.148687 5.312947 2.224620 1.103424 3.499068 7.696078 10.148936 11.060114 10.740700 12.415915 12.135864 10.746369 10.105244 12.909648 5.502867 2.063060 2.993749 4.487458 4.770701 4.528720 4.380488 5.530081 6.279234 2.494105 1.793539 0.000000 7.623804 8.874553 3.463039 9.867339 6.304594 4.004643 4.659750 5.434533 5.950000 2.182728 1.104645 2.660904 8.755449 11.216695 12.017243 11.887792 13.366631 13.248929 11.585892 11.360747 13.936073 6.601353 3.584420 4.282986 4.926692 4.764218 6.031262 5.551522 6.074729 6.815002 2.555986 1.792626 1.776215 0.000000 6.510020 7.622075 2.711775 8.520268 5.359943 4.111278 3.207329 5.060935 4.335766 2.186973 2.843683 1.105505 7.494318 9.762929 10.287130 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6.618235 6.109364 9.673958 10.416976 10.098124 4.132135 2.961510 2.193932 4.292446 3.244463 4.887092 1.109148 5.411373 4.481144 6.467656 8.648032 8.598395 8.208690 7.990835 6.817556 6.225600 5.659835 5.949259 10.203695 10.026395 10.540791 11.456494 9.668599 9.983444 11.190299 2.434295 3.436336 5.962319 0.000000 3.989612 4.167261 7.342312 2.750875 5.141712 7.425294 6.535132 6.177604 5.033886 8.764699 9.709965 9.022293 3.477305 2.830987 2.180885 4.200360 3.328175 4.863133 1.105803 5.292832 4.528197 5.696561 8.191735 7.933509 7.066925 6.747197 6.601791 5.905564 4.647829 4.643904 9.244669 9.411446 9.955087 10.692967 8.640820 8.755580 10.121654 2.644177 3.589206 5.940067 1.781234 0.000000 5.605964 5.627163 9.111271 3.951460 6.861471 9.153515 8.322086 7.843989 6.821878 10.537591 11.445891 10.767696 4.980644 3.469473 2.170240 4.656468 2.640705 4.855079 1.102758 6.020628 4.048032 7.371835 9.878168 9.662655 8.841468 8.505542 8.169384 7.523062 6.409054 6.403971 11.031619 11.097402 11.679196 12.434467 10.338442 10.495434 11.862130 3.796409 2.375717 5.930931 1.778317 1.788257 0.000000 5.374695 4.049625 9.088633 4.026605 6.223566 8.328161 8.369352 7.181287 7.227608 10.366704 11.258243 11.291513 4.267094 3.463662 4.640365 2.167170 4.849076 2.641455 5.995568 1.103260 4.040193 5.717307 9.088739 8.064401 8.112690 9.153653 6.786633 7.727463 7.769799 6.866841 10.233893 11.450642 10.951863 12.252676 11.487833 11.008278 12.280164 4.807447 5.922380 2.378140 6.272326 6.259943 6.809229 0.000000 4.090586 2.365847 7.524768 3.168112 4.730434 6.908731 6.688960 5.872574 5.600369 8.772402 9.776681 9.619209 2.905474 3.002959 4.331702 2.169009 4.894262 3.177263 5.476170 1.105008 4.435301 4.150453 7.776883 6.631636 6.394660 7.435861 5.669145 6.496060 6.240793 5.168592 8.624971 10.012217 9.562041 10.740994 9.847530 9.277553 10.607991 4.108062 5.973997 3.328385 5.866418 5.424349 6.375727 1.795899 0.000000 3.811377 3.148173 7.665186 2.750609 4.766638 6.830739 7.115471 5.571608 5.925603 9.005406 9.784187 9.992916 2.955750 2.797597 4.169117 2.175617 4.867546 3.360416 5.221684 1.106003 4.553763 4.425846 7.522981 6.699461 7.007029 7.966813 5.135696 6.044166 6.380202 5.774252 8.986912 9.891939 9.466436 10.819119 10.116982 9.834840 10.993483 3.383911 5.941799 3.638461 5.283503 5.370934 6.202758 1.791635 1.773211 0.000000 7.550506 6.308731 11.550921 5.351876 8.748209 11.241687 10.577737 9.941503 9.156935 12.947928 13.995449 13.449985 6.292022 3.915878 3.447072 3.455569 2.178509 2.176968 4.725487 4.717147 1.095571 8.663776 12.085353 11.309089 10.619383 10.995719 9.910349 10.092950 9.292052 8.511101 13.070771 13.952290 13.987473 15.001275 13.360953 13.021327 14.532633 5.884638 2.511634 2.506224 5.365785 5.445696 4.731522 4.719655 5.298398 5.480229 0.000000 C17H26N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:11,12,19,20,21,17,18,8,9,6,7,10,15,16,5,14,13,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)/CRV:5.3,6.3,7.3,13.3,14.3,16.3,17.3,20.1/rA:47OO1NNCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s3;s5s6;s5s7;s3;s10;s10;s1s2s4;s4;s14;s14;s15;s16;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s4;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9162813 0.1015080 0.0978384 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= 15931 NPrTT= 79920 LenC2= 12952 LenP2D= 39983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.00D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 245 245 245 245 245 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.677830747416 -921.657536587120 0.020294160296 -921.969023544499 -0.311486957378 -921.932469405057 0.036554139442 -922.121110359322 -0.188640954265 -922.158463898220 -0.037353538898 -922.159529760571 -0.001065862351 -922.159826319087 -0.000296558515 -922.159848463798 -0.000022144711 -922.159852368753 -0.000003904956 -922.159769779290 0.000082589463 -922.159770259705 -0.000000480415 -922.159770132705 0.000000127000 -922.159770378163 -0.000000245458 -922.159770393890 -0.000000015727 -922.159770394647 -0.000000000757 -922.159770394691 -0.000000000044 -922.159770394694 -0.000000000003 -922.159770395 18 9.174516368396e+02 -5.463104094326e+03 1.965475342567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846107. IVT= 228684 IEndB= 228684 NGot= 4160749568 MDV= 3566999054 LenX= 3566999054 LenY= 3566929969 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= 34453 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631213. 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= 34453 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= 1.45D-14 1.00D-09 XBig12= 3.35D+02 1.03D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 7.44D+01 2.72D+00. 141 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.04D-01 4.88D-02. 141 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.51D-05 6.46D-04. 72 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 6.07D-09 1.37D-05. 4 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 8.58D-13 7.96D-08. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 5.79D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 642 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.682 -4.844 189.488 13.564 7.648 150.807 400.628 -12.752 343.536 32.895 37.450 277.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3025.800S Fri May 5 00:47:30 2017 -18.79099 -18.74198 -14.03381 -13.98517 -10.04122 -9.95170 -9.94325 -9.92762 -9.91704 -9.91617 -9.91536 -9.91348 -9.90064 -9.89954 -9.89763 -9.89748 -9.89371 -9.88992 -9.88155 -9.88107 -9.87832 -0.99932 -0.91973 -0.86106 -0.83749 -0.77232 -0.73160 -0.70904 -0.68949 -0.68202 -0.67670 -0.63274 -0.61563 -0.61036 -0.59185 -0.55995 -0.55453 -0.53171 -0.51454 -0.50629 -0.49474 -0.48993 -0.46110 -0.44397 -0.42705 -0.41441 -0.40461 -0.40306 -0.39873 -0.39303 -0.38784 -0.38123 -0.37446 -0.37211 -0.36708 -0.35745 -0.35641 -0.35497 -0.35020 -0.33988 -0.33616 -0.32584 -0.32495 -0.31791 -0.30859 -0.30386 -0.30308 -0.30112 -0.29844 -0.29303 -0.28783 -0.28273 -0.27333 -0.24900 -0.23904 -0.22357 -0.21020 -0.19887 -0.16327 -0.03774 -0.02840 0.00046 0.04776 0.06543 0.08708 0.09262 0.09655 0.09871 0.10011 0.10147 0.10854 0.11383 0.11397 0.11724 0.12702 0.13181 0.13994 0.14273 0.14545 0.14753 0.15135 0.15506 0.15783 0.16056 0.16175 0.16655 0.16807 0.17381 0.17549 0.18006 0.18616 0.18724 0.19043 0.19468 0.19713 0.20409 0.21028 0.21250 0.21580 0.22890 0.23519 0.23729 0.24002 0.24518 0.24869 0.25684 0.25886 0.25967 0.27611 0.28317 0.28423 0.29130 0.30122 0.30668 0.31264 0.31780 0.31900 0.32295 0.33684 0.34519 0.34863 0.35340 0.35530 0.35602 0.37007 0.37427 0.38004 0.38227 0.38730 0.38976 0.39585 0.39679 0.40285 0.40920 0.41409 0.41871 0.42424 0.42708 0.43772 0.44452 0.45020 0.45521 0.46592 0.47805 0.48019 0.49411 0.49850 0.50290 0.51916 0.52781 0.53905 0.55102 0.56531 0.57283 0.58632 0.59199 0.62663 0.63573 0.64131 0.65955 0.68414 0.70462 0.71837 0.73848 0.76596 0.78081 0.79480 0.82066 0.82563 0.83413 0.84850 0.85098 0.86079 0.87470 0.88713 0.90628 0.91845 0.93169 0.94247 0.94762 0.95562 0.96838 0.97419 0.98412 1.00405 1.01288 1.01897 1.04652 1.05899 1.06938 1.07771 1.08456 1.08928 1.09214 1.09642 1.10187 1.13237 1.13744 1.14879 1.15152 1.16346 1.17632 1.18509 1.20089 1.20740 1.21335 1.22776 1.26024 1.27691 1.28247 1.31437 1.31880 1.33183 1.33793 1.39455 1.44516 1.48933 1.52018 1.58847 1.70628 1.77024 22.31309 22.40916 22.47531 22.53813 22.55856 22.59581 22.59887 22.60557 22.62627 22.64538 22.64878 22.64921 22.66820 22.68748 22.69521 22.70193 22.79900 31.51140 31.55830 41.54286 41.55535 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.321929 -0.263409 -0.085701 -0.482765 0.053461 -0.372952 -0.377365 -0.456791 -0.439279 0.048923 -0.737465 -0.736312 0.243860 0.137054 0.337747 0.363083 -0.420509 -0.411406 -0.832996 -0.828868 -0.233291 0.229559 0.223612 0.171690 0.176686 0.222849 0.205340 0.216769 0.209985 0.229216 0.172823 0.225497 0.220288 0.211333 0.225230 0.221635 0.210562 0.325666 0.232085 0.232068 0.224484 0.245275 0.234878 0.217279 0.284074 0.222983 0.225047 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 O O N N C C C C C C C C C C C C C C C C C -0.321929 -0.263409 -0.085701 -0.157100 0.283021 0.022349 0.022169 -0.034682 -0.000078 0.221746 -0.080347 -0.078886 0.243860 0.137054 0.337747 0.363083 -0.188423 -0.179338 -0.128359 -0.104532 -0.008245 0.00000 4.24626091e-01 2.28785172e-01 5.65835554e-01 2.83682477e+02 -4.84369682e+00 1.89487757e+02 1.35635316e+01 7.64828280e+00 1.50807155e+02 -4.9796 -0.0005 -0.0004 0.0007 4.9522 10.3184 20.8470 28.4992 33.8877 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 20.3713 27.8145 33.7382 49.7076 63.0564 75.6022 94.3987 119.0467 148.1023 161.2251 169.6842 173.5336 192.6778 210.9751 216.2884 227.3040 237.7438 254.5739 288.4783 310.0104 313.4289 338.3491 338.4825 382.8365 422.8314 437.4013 454.2208 465.6397 475.0003 478.6239 514.1275 516.3285 530.6463 543.5870 585.4883 595.3324 673.3343 698.3356 708.7215 719.6281 753.4727 778.8069 815.4057 827.8824 855.8157 869.4349 899.4656 905.4095 916.4343 936.7731 939.8094 958.2108 965.2108 975.0699 986.1326 988.0201 995.4121 1025.5068 1039.3604 1045.2488 1054.2806 1064.2933 1098.2610 1115.6900 1121.6035 1134.2308 1137.4524 1144.8203 1158.6210 1172.4602 1177.4096 1200.8054 1230.6635 1246.1151 1257.4355 1261.3358 1274.4355 1280.4189 1304.1469 1311.0631 1322.2784 1327.3039 1339.6771 1359.1227 1360.6435 1370.2436 1377.2611 1388.2747 1393.0365 1398.6352 1400.9304 1435.0445 1452.4967 1454.0480 1457.0303 1459.6523 1466.3638 1470.1431 1470.6027 1471.9491 1478.1810 1480.6509 1484.3858 1488.5327 1494.5102 1501.7989 1604.2692 1605.3197 1666.2811 2813.0152 2818.8722 2834.2436 2963.3815 2980.3135 2984.1291 2988.1355 3003.4263 3004.8945 3011.3755 3041.0542 3062.6179 3067.1891 3069.6337 3072.4561 3075.6547 3079.6581 3087.0567 3087.1611 3087.8752 3089.7208 3091.3030 3121.3856 3131.4087 3156.6694 3532.7932 4.5477 3.0505 3.7840 2.6664 4.4718 4.4307 5.3844 3.7049 1.7993 2.7424 2.3164 1.1121 1.2531 1.8893 1.5168 2.3242 2.1615 2.3052 3.6852 3.3448 3.2852 2.0306 4.0363 2.9606 2.8913 2.3469 2.5567 2.6653 2.9339 2.9961 4.0033 3.0960 3.6089 3.2517 2.6916 1.4774 6.2511 6.7556 5.0604 2.7867 5.1816 1.2200 1.4705 3.3033 2.9712 2.7731 1.3093 3.7646 1.1636 2.4509 1.7606 1.5575 2.2780 1.3483 1.7200 1.6874 4.1157 2.5854 1.6682 1.6900 1.5737 2.0039 1.7121 3.1664 2.1327 2.1758 1.3438 2.0941 3.2036 1.9837 1.1914 1.8668 3.3019 1.4400 1.3405 1.6531 1.2868 2.5201 1.2164 1.3164 1.4181 1.3398 1.3669 1.6176 1.4670 5.0173 1.2580 1.3603 1.2334 1.2682 1.2389 1.9873 1.0918 1.8261 1.0619 1.1253 1.0937 1.1044 1.0686 1.0874 1.4960 1.0476 1.0771 1.2897 1.5403 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