Gaussian 09 GINC-KIMIK2068 CBGUSER 000128629 EM64L-G09RevD.01 2-Jul-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 292.2008999999998 0 1 AuxInfo=1/0/N:11,12,16,17,20,13,18,19,21,14,15,9,22,7,10,5,23,6,8,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,21.1/rA:49OOOO1CCCCCC3CCC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s2;s5;s6;s8;s8;s9;s10;s10;s13;s16;s14;s15;s18s19;s17;s21;s3s4s22;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;s20;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27147.inp" -scrdir="/scratch/" chk=000128629.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 6 8 7 8 23 49 23 6 7 9 24 10 25 26 27 11 12 13 28 29 14 15 30 31 32 33 34 35 16 36 18 37 19 38 17 39 21 40 41 20 42 20 43 46 22 44 45 23 47 48 1.4313 1.4345 1.4255 1.4337 1.3587 0.9809 1.2233 1.5438 1.5324 1.5362 1.098 1.5173 1.0974 1.0957 1.0928 1.5331 1.5316 1.5039 1.0961 1.0976 1.3949 1.3949 1.0954 1.0954 1.0937 1.0967 1.0953 1.0954 1.3416 1.0888 1.395 1.0868 1.3949 1.0866 1.501 1.0869 1.535 1.0971 1.0963 1.3948 1.086 1.3949 1.086 1.086 1.5318 1.0972 1.0969 1.5133 1.0946 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 6 7 23 6 6 6 7 7 9 1 1 1 5 5 10 2 2 2 5 5 26 1 1 1 2 2 11 5 5 5 13 13 28 6 6 14 8 8 8 30 30 31 8 8 8 33 33 34 9 9 16 10 10 18 10 10 19 13 13 17 16 16 16 21 21 40 14 14 20 15 15 20 18 18 19 17 17 17 22 22 44 21 21 21 23 23 47 3 3 4 1 2 3 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 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 8 8 49 7 9 24 9 24 24 5 10 25 10 25 25 5 26 27 26 27 27 2 11 12 11 12 12 13 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 18 37 37 19 38 38 17 39 39 21 40 41 40 41 41 20 42 42 20 43 43 19 46 46 22 44 45 44 45 45 23 47 48 47 48 48 4 22 22 113.995 113.5752 111.867 107.9972 112.7738 109.4656 109.4847 108.7284 108.3221 109.9293 110.8532 107.0515 113.3916 108.9281 106.4174 110.6924 109.3702 108.1099 110.6247 112.0602 105.8232 113.7142 111.6139 105.4834 111.4956 105.6229 108.4112 116.8282 109.2659 110.1294 105.1234 108.9738 105.8789 119.9933 120.0007 120.006 110.969 110.9898 112.3468 109.1739 106.4992 106.652 110.287 111.4935 111.504 107.0793 107.0827 109.1999 127.1843 114.7178 118.0978 119.9992 120.7335 119.2671 119.9904 121.3389 118.6705 123.633 119.2548 117.1095 113.6792 107.8913 110.8158 108.3426 109.8144 105.9565 119.9991 120.0045 119.9964 120.0059 120.0101 119.984 119.9994 120.0048 119.9958 113.9441 109.3777 108.4793 108.6296 109.4697 106.6932 113.7613 109.8631 109.3587 109.2248 107.1281 107.2748 122.9098 111.6807 125.3782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 8 8 8 6 6 6 8 8 8 7 7 7 49 49 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 1 1 5 5 25 25 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 5 5 28 28 29 29 6 6 15 15 6 6 14 14 9 9 36 36 10 10 37 37 10 10 38 38 13 13 13 39 39 39 16 16 16 40 40 40 41 41 41 14 14 42 42 15 15 43 43 17 17 17 44 44 44 45 45 45 21 21 47 47 48 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 8 8 8 7 7 7 8 8 8 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 5 10 25 2 11 12 5 26 27 1 11 12 4 22 1 10 25 1 10 25 1 10 25 2 26 27 2 26 27 2 26 27 13 28 29 13 28 29 13 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 16 36 18 37 18 37 19 38 19 38 17 39 17 39 20 42 20 42 20 43 20 43 21 40 41 21 40 41 22 44 45 22 44 45 22 44 45 19 46 19 46 18 46 18 46 23 47 48 23 47 48 23 47 48 3 4 3 4 3 4 54.3967 -179.4449 -63.775 -52.196 74.9993 -167.4671 -54.8271 67.3083 -177.9156 52.0434 -75.2134 167.232 0.8419 178.9074 -55.3617 179.9303 61.6437 65.7531 -58.9548 -177.2414 -173.5837 61.7084 -56.5782 55.869 -65.5291 176.639 -67.2704 171.3316 53.4996 174.5619 53.1638 -64.6682 -178.8807 62.0092 -53.8909 -58.6163 -177.7263 66.3736 59.8044 -59.3056 -175.2058 145.816 -34.2017 -89.9765 90.0058 29.7529 -150.2648 175.887 54.302 -65.0098 -55.7264 -177.3114 63.3768 60.1317 -61.4533 179.2349 60.3025 -58.5189 179.1349 -60.4142 -179.2356 58.4183 179.9756 61.1542 -61.1919 117.2741 -62.8257 -121.4137 58.4865 -8.2958 171.6044 179.9926 0.1612 0.0102 -179.8211 -179.9861 -0.1388 -0.0038 179.8435 179.4685 0.0885 -0.4287 -179.8087 -0.0132 -179.9549 179.8206 -0.121 0.0004 179.9511 -179.851 0.0997 120.2548 -119.569 -3.9884 -60.3529 59.8233 175.4039 -59.1463 62.6366 178.6506 -179.0673 -57.2844 58.7297 65.636 -172.5811 -56.567 0.0098 -179.9681 179.9515 -0.0264 -0.0034 179.9745 -179.9542 0.0237 -61.1695 61.6216 179.1114 176.6352 -60.5738 56.916 60.4871 -176.7218 -59.232 151.9644 -30.0276 28.8239 -153.168 -87.0605 90.9476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15612 LenP2D= 48250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.45D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00252 0.00330 0.00336 0.00345 0.00351 0.00428 0.00627 0.00728 0.00859 0.01249 0.01509 0.01613 0.02048 0.02105 0.02151 0.02155 0.02157 0.02157 0.02158 0.02160 0.02187 0.02241 0.02279 0.02879 0.03484 0.03568 0.03766 0.04080 0.04146 0.04395 0.04539 0.04625 0.04771 0.04971 0.05132 0.05218 0.05285 0.05400 0.05469 0.05608 0.05677 0.05749 0.05779 0.06012 0.06467 0.07539 0.08442 0.08545 0.09273 0.09380 0.09446 0.09733 0.10596 0.11543 0.12303 0.12517 0.12851 0.13024 0.13154 0.14488 0.15118 0.15887 0.15965 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16041 0.16068 0.16164 0.16517 0.18198 0.19008 0.19791 0.21235 0.21924 0.21975 0.21999 0.22026 0.22095 0.22206 0.23582 0.24348 0.24818 0.25172 0.26021 0.27812 0.28524 0.28884 0.29109 0.29277 0.29672 0.30251 0.30389 0.31056 0.32096 0.32678 0.33904 0.33951 0.33981 0.34007 0.34035 0.34056 0.34077 0.34102 0.34147 0.34184 0.34194 0.34202 0.34209 0.34234 0.34314 0.34432 0.34655 0.34890 0.34973 0.35191 0.35235 0.35237 0.35277 0.35282 0.35628 0.36230 0.38300 0.39619 0.40652 0.42195 0.42512 0.46041 0.46480 0.46507 0.48883 0.50704 0.51452 0.57662 0.94607 RFO step: Lambda=-3.30384851D-08. 1 2 0.00099754 0.00000083 0.00000056 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.79252 2.80347 2.79306 2.78921 2.66102 1.88303 2.36373 2.95258 2.92127 2.93811 2.09962 2.87541 2.10496 2.09966 2.08108 2.91791 2.88530 2.85984 2.09481 2.08774 2.67942 2.67508 2.08495 2.08482 2.08464 2.08217 2.08369 2.08356 2.56891 2.08598 2.66856 2.07483 2.67175 2.06635 2.86319 2.08393 2.93982 2.09680 2.09058 2.67381 2.07108 2.67170 2.07129 2.07089 2.91786 2.09297 2.08977 2.86395 2.08523 2.09572 1.99413 1.98244 1.89964 1.86942 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1.01827 -3.12211 -1.06663 2.70740 -0.45215 0.53900 -2.62056 -1.46018 1.66345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.006717 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.305211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 6 8 7 8 23 49 23 6 7 9 24 10 25 26 27 11 12 13 28 29 14 15 30 31 32 33 34 35 16 36 18 37 19 38 17 39 21 40 41 20 42 20 43 46 22 44 45 23 47 48 1.4777 1.4835 1.478 1.476 1.4081 0.9965 1.2508 1.5624 1.5459 1.5548 1.1111 1.5216 1.1139 1.1111 1.1013 1.5441 1.5268 1.5134 1.1085 1.1048 1.4179 1.4156 1.1033 1.1032 1.1031 1.1018 1.1026 1.1026 1.3594 1.1039 1.4121 1.098 1.4138 1.0935 1.5151 1.1028 1.5557 1.1096 1.1063 1.4149 1.096 1.4138 1.0961 1.0959 1.5441 1.1076 1.1059 1.5155 1.1035 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A89 A90 6 7 23 6 6 6 7 7 9 1 1 1 5 5 10 2 2 2 5 5 26 1 1 1 2 2 11 5 5 5 13 13 28 6 6 14 8 8 8 30 30 31 8 8 8 33 33 34 9 9 16 10 10 18 10 10 19 13 13 17 16 16 16 21 21 40 14 14 20 15 15 20 18 18 19 17 17 17 22 22 44 21 21 21 23 23 47 3 3 4 1 2 3 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 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 8 8 49 7 9 24 9 24 24 5 10 25 10 25 25 5 26 27 26 27 27 2 11 12 11 12 12 13 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 18 37 37 19 38 38 17 39 39 21 40 41 40 41 41 20 42 42 20 43 43 19 46 46 22 44 45 44 45 45 23 47 48 47 48 48 4 22 22 114.2553 113.5856 108.8416 107.1098 112.8572 107.6627 112.1495 107.9986 108.8611 109.2722 108.2242 109.2899 114.2173 107.4463 108.3093 110.7042 110.5326 104.8307 110.5506 111.6116 108.4555 110.7391 111.0395 105.1963 111.3501 105.4555 112.7733 112.5107 108.0625 109.0225 109.6065 110.2993 107.1722 118.995 121.8516 119.1483 109.3044 109.5056 112.8518 109.009 107.9488 108.1437 109.3219 110.2107 109.9478 109.0688 108.9057 109.361 125.4067 116.1081 118.4843 120.6304 119.8021 119.5663 120.2467 118.7188 121.0303 125.1076 118.5935 116.2936 113.1011 109.8145 110.0719 107.5841 109.41 106.6271 120.028 119.8945 120.076 120.4137 119.6753 119.9109 119.5305 120.1791 120.2895 113.6364 109.4303 108.8281 107.9408 109.4755 107.3429 113.0776 111.3776 109.9896 108.7194 106.9155 106.4536 121.3131 111.3265 127.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 8 8 8 6 6 6 8 8 8 7 7 7 49 49 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 1 1 5 5 25 25 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 5 5 28 28 29 29 6 6 15 15 6 6 14 14 9 9 36 36 10 10 37 37 10 10 38 38 13 13 13 39 39 39 16 16 16 40 40 40 41 41 41 14 14 42 42 15 15 43 43 17 17 17 44 44 44 45 45 45 21 21 47 47 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 6 6 6 8 8 8 7 7 7 8 8 8 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 5 10 25 2 11 12 5 26 27 1 11 12 4 22 1 10 25 1 10 25 1 10 25 2 26 27 2 26 27 2 26 27 13 28 29 13 28 29 13 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 16 36 18 37 18 37 19 38 19 38 17 39 17 39 20 42 20 42 20 43 20 43 21 40 41 21 40 41 22 44 45 22 44 45 22 44 45 19 46 19 46 18 46 18 46 23 47 48 23 47 48 23 47 48 3 4 3 4 3 57.4511 -177.6156 -59.8636 -53.635 70.611 -167.0963 -57.0715 65.7678 -177.5614 52.6559 -71.4126 165.9529 -1.7691 177.2752 -57.7132 -179.0815 60.7581 66.1947 -55.1736 -175.334 -173.6459 64.9857 -55.1747 57.996 -64.8328 174.3591 -66.3445 170.8267 50.0186 173.7055 50.8767 -69.9315 173.711 52.5651 -63.5977 -65.2042 173.6499 57.487 54.2419 -66.904 176.9331 165.1703 -15.6598 -72.8844 106.2855 46.7922 -134.0378 176.1258 56.7712 -63.7449 -59.9757 -179.3304 60.1536 58.3458 -61.0089 178.4751 58.0211 -61.8466 177.5275 -59.0961 -178.9638 60.4102 179.1861 59.3185 -61.3075 122.7945 -57.5751 -116.9465 62.6839 0.824 -179.5456 178.6661 -1.7259 -0.5266 179.0814 -178.8983 1.8383 0.2703 -178.9931 -179.6565 -0.523 0.7211 179.8546 0.3392 179.8984 -179.2697 0.2895 0.1726 -179.795 179.4187 -0.5489 122.9529 -116.8614 0.2338 -56.1985 63.9872 -178.9175 -56.9412 63.7845 -179.1994 -178.3924 -57.6668 59.3493 66.1451 -173.1292 -56.1132 0.1078 179.7614 -179.4506 0.203 -0.3627 179.9841 179.6048 -0.0484 -63.5462 59.2335 177.0122 174.8944 -62.326 55.4528 58.3534 -178.867 -61.0882 154.9969 -26.0303 30.7522 -150.275 -83.8071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:11,12,16,17,20,13,18,19,21,14,15,9,22,7,10,5,23,6,8,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,21.1/rA:49OOOO1CCCCCC3CCC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s2;s5;s6;s8;s8;s9;s10;s10;s13;s16;s14;s15;s18s19;s17;s21;s3s4s22;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;s20;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401540 0.000000 6.854940 5.032907 0.000000 8.245213 6.546513 2.269027 0.000000 2.436876 2.433984 4.819769 6.106451 0.000000 1.431295 2.837759 6.245056 7.643380 1.543822 0.000000 2.825118 1.425512 4.068523 5.691469 1.532446 2.488718 0.000000 1.434472 1.433690 6.345151 7.905147 2.839939 2.403366 2.392144 0.000000 3.024760 2.979672 5.094683 5.841753 1.536202 2.565031 2.505750 3.531460 0.000000 2.428402 4.261131 7.285853 8.445467 2.558466 1.517347 3.871174 3.737802 3.069790 0.000000 2.455226 2.452870 6.773373 8.621084 3.706633 3.072327 3.061490 1.533073 4.774510 4.400997 0.000000 2.361465 2.363035 7.360962 8.748944 4.122068 3.679542 3.671530 1.531592 4.386578 4.768873 2.485815 0.000000 4.405527 3.658273 4.203566 4.513644 2.589754 3.944280 3.049635 4.609789 1.503865 4.485344 5.814428 5.375358 0.000000 3.652806 5.335247 7.714260 8.905423 3.385408 2.522736 4.693058 4.853289 4.082211 1.394898 5.216001 6.012023 5.329136 0.000000 2.827970 4.810947 8.099781 9.011652 3.385738 2.522799 4.694234 4.234312 3.286872 1.394861 5.164034 4.879425 4.694114 2.416074 0.000000 5.121002 3.968737 4.294495 4.253826 3.662372 4.959923 3.705106 5.072873 2.549601 5.618668 6.351837 5.540252 1.341642 6.580095 5.679081 0.000000 6.584845 5.225012 4.100557 3.316333 4.938778 6.340712 4.852992 6.446277 3.935764 6.980413 7.638466 6.903087 2.506770 7.825691 7.074466 1.501026 0.000000 4.784350 6.615340 8.857953 9.857811 4.614707 3.806465 6.009645 6.090759 5.028642 2.416079 6.507248 7.114404 6.212918 1.394961 2.789918 7.464039 8.665039 0.000000 4.188577 6.200196 9.195523 9.953746 4.614831 3.806417 6.010473 5.609996 4.407414 2.415927 6.465648 6.187025 5.677497 2.789706 1.394946 6.683176 7.992984 2.415967 0.000000 4.999058 6.982196 9.538636 10.346967 5.119841 4.307116 6.570057 6.407500 5.164017 2.789769 7.045791 7.189039 6.365263 2.415983 2.416183 7.509626 8.740981 1.394789 1.394939 0.000000 7.187738 5.388982 3.689700 2.932170 5.648779 7.062908 5.140438 6.744122 4.919915 7.940674 7.790087 7.121540 3.604108 8.813048 8.157722 2.541678 1.535028 9.786952 9.201154 9.963868 0.000000 6.845449 4.808141 2.378080 2.435206 5.201016 6.633429 4.402486 6.235323 4.895789 7.691248 7.037016 6.809601 3.749682 8.468726 8.156234 3.080694 2.571233 9.573772 9.298388 9.951178 1.531788 0.000000 7.301336 5.452819 1.358662 1.223304 5.288233 6.795586 4.663335 6.837055 5.163379 7.750203 7.503160 7.671664 3.969759 8.299070 8.368033 3.713869 3.107270 9.361984 9.423046 9.879505 2.550398 1.513315 0.000000 3.376251 3.365454 4.540952 5.817110 1.097962 2.172241 2.152765 3.816206 2.150788 2.820503 4.436476 5.178032 2.834485 3.200318 3.827475 4.059515 5.131252 4.384638 4.861190 5.091056 5.886221 5.351226 5.122273 0.000000 2.043074 3.190128 6.358310 7.989231 2.164927 1.097433 2.719771 2.657435 3.499095 2.109022 2.728897 4.071717 4.744767 2.595032 3.339336 5.773929 7.081957 3.965403 4.487834 4.735758 7.678679 7.054040 7.102796 2.469583 0.000000 3.242245 2.066109 4.168316 6.082219 2.175301 2.774533 1.095722 2.707000 3.463269 4.187127 2.782370 4.116184 4.012199 4.774238 5.226572 4.715103 5.749501 6.151583 6.508803 6.901221 5.911221 4.956767 5.034207 2.451830 2.549901 0.000000 3.821650 2.048081 3.074653 4.646901 2.190985 3.464997 1.092762 3.316959 2.721496 4.725156 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7.690586 5.882990 4.896696 4.451560 4.609021 5.926828 4.408163 2.596957 3.191893 3.824145 1.793593 1.799324 0.000000 5.129838 4.537554 4.095234 4.145269 2.872213 4.302961 3.533307 5.499283 2.231377 4.693316 6.468327 6.453141 1.103851 4.891093 5.423162 2.120802 2.770383 5.747865 6.209630 6.356641 3.949619 4.008825 3.841727 2.617426 4.925307 4.267802 3.112126 2.597137 3.128278 7.014629 7.280010 6.146599 6.070385 7.284905 6.971852 0.000000 4.127118 5.363246 7.056681 8.142110 3.199193 2.727697 4.405891 5.144120 4.090731 2.182511 5.326142 6.460749 5.005749 1.097951 3.439550 6.347385 7.451013 2.174792 3.916325 3.440669 8.440977 8.006832 7.658968 2.649869 2.574794 4.327453 5.125429 3.730048 4.874804 6.312957 5.546673 4.657471 6.613365 6.688485 7.301413 4.759922 0.000000 2.362057 4.531845 8.496509 9.488125 3.756203 2.764420 4.784618 3.754818 3.600895 2.164978 4.754306 4.049038 5.069492 3.428288 1.093464 5.894101 7.380049 3.920292 2.188250 3.450026 8.330792 8.288533 8.730259 4.476152 3.635332 5.365435 5.603500 3.170286 3.314549 5.722952 4.651615 5.034141 3.763393 3.942628 5.146734 5.682256 4.334895 0.000000 5.041240 3.926494 4.986846 5.089053 3.941575 5.109003 3.958380 4.999821 2.776707 5.777543 6.354689 5.228905 2.121092 6.629258 5.986775 1.102770 2.234279 7.533968 6.978094 7.693032 2.878198 3.422283 4.400671 4.541393 5.971109 5.032559 3.444060 3.506316 2.444171 6.642692 7.164188 6.543569 4.498368 6.178008 5.527559 3.095708 6.824492 5.661287 0.000000 7.391012 6.273887 5.265545 4.164604 5.746707 7.120861 5.900498 7.454265 4.576069 7.571935 8.699966 7.824525 3.243586 8.072067 7.859180 2.160220 1.109581 8.783638 8.592199 9.029485 2.166631 3.522900 4.128268 5.916109 7.917873 6.836873 5.127875 5.005633 4.707575 8.979943 9.568322 8.699480 7.108566 8.776446 8.087624 3.496243 8.143218 7.756779 2.612494 0.000000 7.076825 5.882681 3.902697 2.747916 5.001878 6.510994 5.129899 7.130686 4.190735 7.037350 8.164502 7.826061 2.677627 7.316931 7.625176 2.161023 1.106286 8.118256 8.400733 8.630306 2.188128 2.891293 2.857716 4.887369 7.130109 5.887524 4.281420 4.690014 4.676747 8.468508 9.092818 7.951061 7.313120 8.797700 8.103507 2.429978 7.169792 7.710024 3.129155 1.776942 0.000000 5.856660 7.514754 9.216378 9.920215 5.288550 4.709272 6.696314 7.150178 5.653434 3.449113 7.470118 8.240848 6.526792 2.176698 3.922916 7.838901 8.888635 1.095970 3.439031 2.181151 10.121886 9.964527 9.621748 4.821204 4.806565 6.772503 7.362309 4.858017 6.381567 8.529210 7.474875 6.939624 8.230940 8.288920 9.215893 6.225378 2.500147 5.016191 8.318030 9.352151 8.558160 0.000000 4.788671 6.959573 10.378104 11.068664 5.656215 4.741205 6.966368 6.237204 5.321264 3.443542 7.085594 6.533163 6.588570 3.914506 2.175945 7.489328 8.842628 3.438205 1.096080 2.178461 10.045061 10.208722 10.511732 6.035126 5.460033 7.494007 7.718631 4.451384 5.296865 8.114993 6.846515 7.210730 6.186543 6.292334 7.633341 6.969234 5.012372 2.520215 7.405479 9.029488 9.029416 4.346618 0.000000 7.366681 5.590148 4.545120 4.016686 6.035404 7.392573 5.552841 6.938161 5.215976 8.262219 8.059701 7.118030 4.115032 8.987984 8.640499 2.844368 2.189331 9.967306 9.658506 10.279625 1.107551 2.159715 3.482482 6.420079 8.053833 6.408528 4.629637 6.034781 5.046073 8.036796 9.020486 8.192590 6.525426 8.176440 7.042258 4.631592 8.969594 8.329955 2.724713 2.476399 3.097710 10.641243 10.122092 0.000000 8.411204 6.664929 4.153931 2.779679 6.649764 8.149239 6.259860 8.073805 5.931237 8.947028 9.070672 8.500139 4.554143 9.429409 9.485535 3.498600 2.180254 10.359745 10.414595 10.824851 1.105859 2.178451 2.791004 6.745676 8.718676 6.978242 5.228338 6.662278 6.069504 9.087234 10.081703 9.006949 7.986001 9.567229 8.472661 4.655603 9.265827 9.356609 3.892399 2.477517 2.483112 10.879882 10.972353 1.783196 0.000000 6.112980 8.153608 10.682538 11.256938 6.242716 5.459538 7.717921 7.583195 6.152570 3.938490 8.179483 8.279073 7.203287 3.442495 3.447331 8.335154 9.512193 2.182172 2.182347 1.095867 10.837776 10.934048 10.895118 6.169615 5.900827 8.047691 8.428234 5.159703 6.555772 9.271419 8.006198 7.968156 8.072212 8.141556 9.359573 7.198642 4.345792 4.358460 8.570502 9.756585 9.404059 2.515064 2.513090 11.154358 11.654369 0.000000 5.881497 3.793803 2.475793 3.285582 4.352656 5.739231 3.475158 5.264653 4.168662 6.877908 6.083409 5.838882 3.322355 7.531156 7.581810 2.756850 2.862464 8.716994 8.763381 9.279752 2.200880 1.103456 2.141934 4.658846 6.142771 4.115068 2.425159 5.203620 4.210941 6.021201 7.135935 6.034286 5.595315 6.926984 5.736550 3.719451 7.305951 7.384052 2.941795 3.851210 3.283840 9.350943 9.428335 2.528406 3.105503 10.266504 0.000000 7.615779 5.417507 2.840806 3.008221 6.096370 7.493833 5.158360 6.887571 5.884459 8.637927 7.597935 7.342267 4.865830 9.236301 9.343842 4.073687 3.545501 10.406121 10.504672 10.995922 2.187416 1.109006 2.122453 6.304278 7.837648 5.646840 4.094193 6.878540 5.913084 7.370361 8.672148 7.548022 7.102210 8.443554 7.067969 5.110227 8.948625 9.131089 4.242212 4.340612 3.895548 10.986421 11.152496 2.465400 2.524919 11.961925 1.772210 0.000000 7.427184 5.700367 0.996456 2.383544 5.299738 6.672491 4.599697 6.977258 5.760861 7.707353 7.218182 8.079086 4.882170 7.780296 8.837288 5.054754 4.802203 8.945025 9.880583 9.933323 4.484320 3.278067 1.970309 4.872325 6.622472 4.517806 3.737141 6.570707 6.367898 7.222394 8.269347 6.640814 8.142976 9.050457 8.064386 4.435039 7.109075 9.027078 5.792695 5.846614 4.308927 9.220300 10.786616 5.375743 4.740945 10.869292 3.445647 3.679802 0.000000 0.3508376 0.1326404 0.1139772 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= 269 269 269 269 270 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 18145 NPrTT= 91512 LenC2= 15548 LenP2D= 47923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.03D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 267 267 267 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1038.62365756373 -1038.71099177936 -0.087334215625 -1038.99796178536 -0.286970005996 -1037.73197649133 1.265985294030 -1038.99000246613 -1.258025974810 -1039.13366149520 -0.143659029062 -1039.13390369568 -0.000242200482 -1039.13433751685 -0.000433821168 -1039.13438718718 -0.000049670330 -1039.13425294850 0.000134238681 -1039.13425652196 -0.000003573465 -1039.13425522746 0.000001294500 -1039.13425808239 -0.000002854926 -1039.13425821585 -0.000000133463 -1039.13425822171 -0.000000005862 -1039.13425822192 -0.000000000208 -1039.13425822199 -0.000000000072 -1039.13425822199 0.000000000001 -1039.13425822 18 1.035293878893e+03 -6.381610890788e+03 2.328549150186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89943704e-01 2.61813179e-01 -6.62052460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012744416 -0.004705227 0.023314988 0.016012860 0.007250234 0.019491925 -0.019284806 0.020408673 -0.016256637 0.020918441 -0.040201229 -0.003356333 0.012104942 -0.002959649 0.002070042 -0.004768253 -0.016801326 -0.017904778 0.002405710 -0.010374529 -0.021058287 -0.006549866 0.040190910 0.014070071 -0.001294538 -0.007312173 0.015579132 0.013519071 0.019093222 0.003536102 -0.001303464 -0.002032029 -0.012499423 0.001549130 -0.003388025 0.007602336 -0.009718403 0.002688620 -0.015225891 0.001134071 -0.000431973 -0.009055949 -0.000205076 -0.000043739 0.013692045 0.005801821 -0.000472092 0.002639721 -0.001870333 -0.001681854 0.004189606 -0.003415163 -0.006221560 -0.008853927 -0.002752197 -0.002135625 0.008632214 -0.009596012 -0.009719070 0.002351962 0.004947370 -0.002304040 -0.000087419 -0.004902436 0.000497357 0.001355374 -0.002138274 0.023521845 0.026249749 -0.000975081 -0.003277271 -0.006803844 0.001957073 0.000561772 -0.012791683 -0.003160548 0.002046801 -0.012039181 0.005119634 -0.001764222 0.004944807 -0.009150591 -0.004492722 -0.000395016 -0.001157805 0.005414184 0.002336474 0.003281234 0.003489897 0.002601717 -0.004121094 0.001593481 0.003217630 0.000290466 -0.003818915 -0.007337387 0.001648488 -0.004927475 0.002384433 -0.004885293 0.001538319 -0.002504853 0.002887934 0.003328708 -0.003488407 0.003220480 -0.007485206 -0.006533941 0.002357030 0.003241117 -0.006243588 0.003163537 0.005990316 0.001053850 -0.001167710 0.007887513 0.006009748 0.004003856 -0.003467598 0.007434357 -0.000452338 -0.003862449 -0.005172217 -0.002848148 -0.003148539 -0.005232023 -0.001897478 -0.001375650 0.006302558 -0.000200831 0.005644830 0.003772285 0.005596883 -0.002931809 0.000068056 -0.004992326 -0.004791492 0.000939097 -0.004014279 0.004097258 -0.002150663 0.005335969 0.005809368 -0.001544336 0.002310758 -0.008166935 -0.009304495 0.040201229 0.009378597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.15310097870 -1039.15312952158 -0.000028542882 -1039.15312939117 0.000000130409 -1039.15312970464 -0.000000313474 -1039.15312973808 -0.000000033434 -1039.15312975221 -0.000000014135 -1039.15312975275 -0.000000000538 -1039.15312975279 -0.000000000043 -1039.15312975278 0.000000000009 -1039.15312975 9 1.033901026513e+03 -6.331897273184e+03 2.304684670703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812549 -18.768974 -18.762814 -18.760600 -10.039243 -10.001665 -9.957047 -9.939149 -9.915370 -9.913271 -9.910426 -9.905910 -9.905338 -9.903854 -9.903315 -9.901801 -9.898067 -9.894172 -9.893613 -9.893387 -9.890373 -9.887708 -9.881932 -1.017282 -0.962941 -0.937120 -0.901156 -0.777753 -0.748309 -0.737031 -0.707056 -0.686596 -0.679287 -0.671121 -0.649827 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S 1.13240 0.85930 0.94045 0.94686 1.20646 1.02107 1.18098 0.39538 0.24381 0.37405 1.13241 0.85931 0.94551 0.92054 1.05187 1.15289 1.20136 0.26172 0.35148 0.36981 1.13239 0.85934 0.95508 0.89357 1.22832 1.20779 1.00225 0.48085 0.44273 0.22075 1.13254 0.85915 0.97743 0.85161 1.04322 1.04435 1.28755 0.35130 0.24967 0.44308 1.17435 0.81406 0.72630 0.56094 0.84871 0.87386 0.88904 -0.00377 0.08364 0.11814 1.17442 0.81383 0.73213 0.67912 0.90132 0.80228 0.84831 0.06323 0.04300 0.12580 1.17440 0.81403 0.73852 0.65699 0.95331 0.79277 0.83912 0.21442 0.08106 0.13183 1.17468 0.81388 0.77048 0.40799 0.68935 0.78664 0.93723 0.02753 0.00721 0.04560 1.17424 0.81413 0.72177 0.68296 0.88809 0.91111 0.88303 0.11767 0.15803 0.12791 1.17439 0.81388 0.75353 0.43378 0.83253 0.85456 0.90042 0.03623 -0.04154 -0.16544 1.17421 0.81432 0.72717 0.67693 0.92981 0.90441 0.88966 0.22393 0.19754 0.16253 1.17421 0.81422 0.72803 0.69372 0.93307 0.91520 0.87845 0.21397 0.20458 0.16131 1.17447 0.81404 0.75489 0.48595 0.88852 0.82609 0.86084 0.04445 0.18422 0.15222 1.17437 0.81404 0.74922 0.55244 0.84416 0.86671 0.90641 0.19061 0.11248 0.20468 1.17438 0.81400 0.75158 0.56349 0.83063 0.88040 0.90210 0.12806 0.17020 0.18095 1.17447 0.81408 0.75470 0.49270 0.88801 0.82926 0.85867 0.04129 0.18765 0.15668 1.17427 0.81422 0.72360 0.65698 0.85463 0.88498 0.93140 0.08055 0.13905 0.21588 1.17442 0.81414 0.75458 0.52498 0.83153 0.86960 0.90248 0.11866 0.16083 0.08485 1.17442 0.81412 0.75449 0.52729 0.83626 0.85794 0.90817 0.16205 0.05488 0.14128 1.17442 0.81417 0.75479 0.53517 0.84308 0.87182 0.88743 0.19310 0.15150 0.01625 1.17431 0.81428 0.72488 0.62826 0.89912 0.87976 0.87081 0.15819 0.09871 0.13609 1.17424 0.81418 0.72725 0.65002 0.94606 0.90047 0.84344 0.20243 0.15105 0.06768 1.17474 0.81396 0.81498 0.24241 0.72175 0.81907 0.86337 0.15445 0.09841 0.09572 0.51393 0.27607 0.51588 0.27750 0.51601 0.29587 0.51471 0.22896 0.50932 0.26222 0.50995 0.25619 0.50773 0.25854 0.50753 0.25777 0.51302 0.27178 0.50770 0.25198 0.50811 0.27581 0.50820 0.27311 0.51539 0.26304 0.51670 0.25705 0.51199 0.21344 0.51507 0.25374 0.51068 0.28313 0.51241 0.25687 0.51636 0.25978 0.51617 0.25957 0.51377 0.28114 0.51163 0.26115 0.51600 0.25720 0.50746 0.22798 0.50536 0.24719 0.47379 0.15465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300758 -0.246898 -0.423069 -0.239898 -0.085270 -0.183436 -0.396448 0.339409 -0.478928 0.407652 -0.700506 -0.716773 -0.185700 -0.415118 -0.395807 -0.197519 -0.475557 -0.236060 -0.230900 -0.241725 -0.384420 -0.476817 0.201137 0.210009 0.206617 0.188119 0.256334 0.228465 0.233864 0.233724 0.234694 0.215205 0.240317 0.216082 0.218689 0.221570 0.226246 0.274567 0.231191 0.206194 0.230716 0.223853 0.224269 0.205095 0.227220 0.226799 0.264559 0.247453 0.371555 0.00000 -2.03510310e-01 3.87068513e-01 -5.27447744e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5173 0.9838 -1.3406 1.7415 -144.6778 -137.9359 -125.9937 10.0499 2.9590 0.3734 -8.4754 -1.7334 10.2088 10.0499 2.9590 0.3734 -43.9157 0.6044 -33.2969 -56.7464 17.6638 41.5490 7.9935 -11.0019 -4.0754 -9.9767 -9256.8611 -2831.0514 -1105.2761 574.7488 101.3274 86.7243 44.7610 -66.1063 53.6340 -1980.1616 -1544.5965 -696.3792 -69.2554 77.6982 22.3440 0 -1039.1531298 4.172E-9 1.328E-5 -6.3012244,-1.2887555,7.5899799,7.4718846,2.1999566,0.2775892 C01 [X(C19H26O4)] -0.2035103 0.3870685 -0.5274477 @ -0.000009014 0.000010440 0.000012001 0.000011378 0.000000354 0.000010359 0.000026244 -0.000008778 -0.000003048 -0.000030722 0.000053115 0.000014245 -0.000002711 -0.000010486 -0.000003763 -0.000024130 -0.000014933 -0.000017780 -0.000005938 -0.000028957 0.000024023 -0.000032119 0.000000605 -0.000042531 0.000004946 0.000012911 -0.000037572 0.000009676 -0.000011242 -0.000010449 0.000011006 -0.000009719 0.000039037 -0.000004299 -0.000006244 -0.000024469 0.000005599 -0.000004124 0.000005760 0.000008185 0.000006610 -0.000001818 0.000004371 -0.000006688 -0.000009398 0.000000570 0.000003194 0.000003009 -0.000003356 0.000007287 0.000005577 -0.000003664 -0.000007164 0.000007757 0.000009070 0.000005449 0.000000963 0.000011649 0.000000477 -0.000007437 -0.000002721 0.000037389 0.000007029 0.000035671 -0.000023528 -0.000004548 0.000012902 -0.000038104 -0.000014131 0.000010245 0.000004753 0.000010477 -0.000003861 -0.000003011 0.000015742 0.000004099 -0.000011662 -0.000001613 -0.000002879 0.000005992 -0.000009723 0.000016947 0.000006846 0.000009832 0.000001288 -0.000002046 0.000006977 -0.000010111 -0.000005783 -0.000011779 -0.000000418 -0.000003953 -0.000013124 -0.000006679 0.000009636 -0.000004683 -0.000005134 0.000004254 -0.000001826 -0.000000600 -0.000001100 0.000003184 -0.000005106 0.000002280 0.000003627 -0.000001292 0.000009072 0.000010650 -0.000006100 -0.000006903 0.000010372 -0.000003338 -0.000006459 0.000003502 -0.000000914 -0.000001046 -0.000003038 -0.000006993 0.000005633 -0.000010155 0.000007202 0.000004032 0.000009905 0.000005370 -0.000001586 0.000005937 0.000000703 -0.000006082 -0.000007829 0.000002514 -0.000007265 -0.000005125 -0.000000960 0.000008306 0.000003571 0.000008689 -0.000001800 0.000004077 -0.000005152 -0.000000243 0.000004819 -0.000023956 0.000017590 -0.000004373 -0.000006158 0.000012683 0.000017780 292.2008999999998 AuxInfo=1/0/N:11,12,16,17,20,13,18,19,21,14,15,9,22,7,10,5,23,6,8,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,21.1/rA:49OOOO1CCCCCC3CCC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s2;s5;s6;s8;s8;s9;s10;s10;s13;s16;s14;s15;s18s19;s17;s21;s3s4s22;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;s20;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000128629 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:11,12,16,17,20,13,18,19,21,14,15,9,22,7,10,5,23,6,8,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,21.1/rA:49OOOO1CCCCCC3CCC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s2;s5;s6;s8;s8;s9;s10;s10;s13;s16;s14;s15;s18s19;s17;s21;s3s4s22;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;s20;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25422.inp" -scrdir="/scratch/" chk=000128629-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000128629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000044 0.076084 0.022599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.1584550765 282 656 282 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:11,12,16,17,20,13,18,19,21,14,15,9,22,7,10,5,23,6,8,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,21.1/rA:49OOOO1CCCCCC3CCC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s2;s5;s6;s8;s8;s9;s10;s10;s13;s16;s14;s15;s18s19;s17;s21;s3s4s22;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;s20;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435199 0.000000 6.851502 4.959300 0.000000 8.277942 6.577119 2.319109 0.000000 2.479728 2.487942 4.848596 6.075864 0.000000 1.477738 2.888651 6.254629 7.621512 1.562439 0.000000 2.863891 1.478025 4.009887 5.656564 1.545871 2.500425 0.000000 1.483534 1.475985 6.314164 7.971820 2.938215 2.487120 2.471607 0.000000 3.070734 3.071558 5.207778 5.910341 1.554779 2.597261 2.572819 3.656848 0.000000 2.430096 4.304344 7.370595 8.462490 2.589768 1.521600 3.896861 3.793909 3.081320 0.000000 2.495971 2.494434 6.672434 8.608230 3.754605 3.098166 3.094437 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2.183741 2.858882 4.467152 5.252754 2.749352 3.018641 4.063427 4.005610 5.074380 4.275621 5.068173 5.160154 5.884028 5.368232 5.132414 0.000000 2.124150 3.235025 6.303987 7.892571 2.173837 1.113898 2.703024 2.744937 3.531051 2.149636 2.753354 4.162939 4.715051 2.721786 3.344977 5.813993 7.104969 4.087793 4.524488 4.827222 7.741848 7.076972 7.059634 2.440019 0.000000 3.293972 2.138006 4.082381 6.003850 2.197753 2.780240 1.111091 2.792899 3.532016 4.209047 2.816283 4.204198 4.055330 4.752483 5.325299 4.820004 5.839743 6.157705 6.609960 6.968243 6.048090 5.046552 5.007300 2.450807 2.511930 0.000000 3.844804 2.056838 3.038677 4.626467 2.203751 3.483504 1.101257 3.371240 2.768942 4.761534 4.041224 4.429625 2.739301 5.402186 5.672429 3.191106 4.115821 6.706377 6.927337 7.379610 4.266640 3.375088 3.575068 2.586205 3.743595 1.794992 0.000000 3.369436 4.008880 6.112907 6.631689 2.171389 2.759688 3.509563 4.308894 1.108525 2.644135 5.476510 5.088543 2.155218 3.291748 2.949463 3.242132 4.571155 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1.103145 3.528191 5.788068 4.902608 5.118226 6.574711 7.786234 6.243304 6.412246 6.899601 8.010688 7.057235 7.179518 3.913395 2.190194 2.225800 3.805386 5.384244 4.814016 1.784477 1.786627 0.000000 2.598790 2.608748 7.327982 8.607524 4.163389 3.916361 3.911735 2.158368 4.057687 4.800550 3.502019 1.101840 5.091751 6.179749 4.648908 5.222780 6.613119 7.195692 5.932410 7.094442 6.885543 6.628806 7.543401 5.272154 4.580044 4.618493 4.455108 4.621009 3.105583 3.794893 3.805962 4.356606 0.000000 2.645175 3.366481 8.319018 9.878814 4.863516 4.091170 4.597809 2.170317 5.203631 4.929745 2.805633 1.102639 6.429421 6.268984 4.789703 6.783423 8.201078 7.270169 6.038997 7.176024 8.463643 8.011919 8.775521 5.889934 4.426645 4.947041 5.397161 5.642649 4.449105 3.135368 2.610277 3.829585 1.795469 0.000000 3.367689 2.629641 7.250413 8.870476 4.855824 4.607468 4.078378 2.166923 5.187434 5.790621 2.817395 1.102575 6.085231 7.075158 5.921026 6.185195 7.439746 8.242470 7.275116 8.333471 7.397092 6.811096 7.690585 5.882989 4.896696 4.451559 4.609020 5.926828 4.408162 2.596957 3.191892 3.824146 1.793593 1.799325 0.000000 5.129838 4.537554 4.095234 4.145269 2.872212 4.302960 3.533306 5.499282 2.231377 4.693316 6.468327 6.453141 1.103852 4.891092 5.423162 2.120801 2.770383 5.747865 6.209630 6.356641 3.949619 4.008825 3.841727 2.617426 4.925307 4.267802 3.112126 2.597137 3.128277 7.014628 7.280010 6.146599 6.070385 7.284905 6.971851 0.000000 4.127118 5.363246 7.056681 8.142110 3.199193 2.727697 4.405891 5.144120 4.090732 2.182511 5.326142 6.460749 5.005751 1.097951 3.439551 6.347386 7.451013 2.174793 3.916326 3.440670 8.440977 8.006832 7.658968 2.649870 2.574794 4.327452 5.125429 3.730048 4.874804 6.312957 5.546674 4.657471 6.613366 6.688485 7.301413 4.759922 0.000000 2.362057 4.531845 8.496509 9.488125 3.756203 2.764420 4.784618 3.754819 3.600895 2.164978 4.754305 4.049039 5.069492 3.428287 1.093463 5.894101 7.380048 3.920292 2.188250 3.450025 8.330793 8.288533 8.730259 4.476152 3.635332 5.365435 5.603500 3.170286 3.314549 5.722951 4.651615 5.034141 3.763393 3.942628 5.146734 5.682255 4.334895 0.000000 5.041241 3.926494 4.986847 5.089053 3.941575 5.109003 3.958381 4.999821 2.776707 5.777543 6.354689 5.228906 2.121092 6.629258 5.986775 1.102770 2.234279 7.533968 6.978094 7.693032 2.878198 3.422283 4.400671 4.541393 5.971109 5.032559 3.444060 3.506316 2.444171 6.642692 7.164188 6.543569 4.498368 6.178008 5.527559 3.095708 6.824493 5.661287 0.000000 7.391012 6.273886 5.265545 4.164604 5.746706 7.120860 5.900497 7.454265 4.576069 7.571935 8.699966 7.824525 3.243586 8.072067 7.859180 2.160220 1.109581 8.783638 8.592198 9.029485 2.166630 3.522900 4.128268 5.916109 7.917872 6.836872 5.127875 5.005633 4.707575 8.979942 9.568322 8.699480 7.108566 8.776446 8.087624 3.496243 8.143218 7.756779 2.612494 0.000000 7.076826 5.882681 3.902698 2.747916 5.001878 6.510995 5.129900 7.130686 4.190736 7.037350 8.164503 7.826062 2.677627 7.316931 7.625176 2.161024 1.106286 8.118257 8.400733 8.630306 2.188128 2.891294 2.857716 4.887370 7.130110 5.887524 4.281421 4.690014 4.676747 8.468508 9.092819 7.951061 7.313120 8.797701 8.103507 2.429978 7.169792 7.710025 3.129156 1.776942 0.000000 5.856660 7.514754 9.216378 9.920214 5.288550 4.709273 6.696314 7.150179 5.653434 3.449113 7.470118 8.240849 6.526792 2.176698 3.922916 7.838901 8.888634 1.095971 3.439032 2.181152 10.121886 9.964527 9.621748 4.821205 4.806565 6.772503 7.362309 4.858017 6.381568 8.529210 7.474876 6.939624 8.230941 8.288920 9.215893 6.225378 2.500148 5.016191 8.318031 9.352151 8.558160 0.000000 4.788671 6.959573 10.378105 11.068664 5.656216 4.741205 6.966368 6.237204 5.321265 3.443543 7.085594 6.533163 6.588571 3.914506 2.175945 7.489328 8.842628 3.438205 1.096080 2.178461 10.045062 10.208722 10.511732 6.035126 5.460033 7.494007 7.718631 4.451384 5.296865 8.114993 6.846516 7.210730 6.186544 6.292334 7.633341 6.969235 5.012373 2.520215 7.405479 9.029489 9.029417 4.346619 0.000000 7.366682 5.590149 4.545120 4.016686 6.035404 7.392574 5.552841 6.938162 5.215976 8.262219 8.059701 7.118031 4.115032 8.987984 8.640498 2.844368 2.189331 9.967306 9.658506 10.279626 1.107551 2.159715 3.482482 6.420079 8.053833 6.408529 4.629638 6.034781 5.046073 8.036796 9.020486 8.192590 6.525426 8.176440 7.042258 4.631592 8.969595 8.329956 2.724714 2.476399 3.097709 10.641244 10.122093 0.000000 8.411203 6.664929 4.153931 2.779679 6.649764 8.149238 6.259860 8.073804 5.931236 8.947028 9.070671 8.500139 4.554142 9.429408 9.485534 3.498600 2.180254 10.359745 10.414595 10.824851 1.105859 2.178451 2.791004 6.745675 8.718676 6.978241 5.228338 6.662277 6.069504 9.087233 10.081702 9.006949 7.986001 9.567228 8.472660 4.655602 9.265827 9.356609 3.892399 2.477517 2.483112 10.879882 10.972353 1.783196 0.000000 6.112980 8.153608 10.682538 11.256938 6.242717 5.459538 7.717921 7.583196 6.152571 3.938491 8.179483 8.279074 7.203288 3.442495 3.447332 8.335154 9.512193 2.182172 2.182347 1.095868 10.837777 10.934048 10.895118 6.169615 5.900827 8.047691 8.428234 5.159704 6.555773 9.271419 8.006198 7.968157 8.072212 8.141556 9.359574 7.198643 4.345792 4.358460 8.570502 9.756585 9.404060 2.515065 2.513090 11.154359 11.654369 0.000000 5.881497 3.793804 2.475794 3.285582 4.352657 5.739231 3.475158 5.264653 4.168662 6.877908 6.083409 5.838882 3.322355 7.531156 7.581810 2.756850 2.862463 8.716995 8.763381 9.279753 2.200880 1.103455 2.141934 4.658847 6.142771 4.115069 2.425160 5.203620 4.210941 6.021202 7.135936 6.034287 5.595315 6.926984 5.736550 3.719451 7.305952 7.384052 2.941795 3.851209 3.283841 9.350944 9.428336 2.528406 3.105503 10.266505 0.000000 7.615779 5.417507 2.840807 3.008222 6.096369 7.493832 5.158360 6.887570 5.884458 8.637926 7.597935 7.342267 4.865830 9.236301 9.343842 4.073687 3.545501 10.406121 10.504671 10.995922 2.187415 1.109005 2.122453 6.304277 7.837648 5.646839 4.094194 6.878539 5.913084 7.370361 8.672147 7.548022 7.102209 8.443554 7.067968 5.110227 8.948626 9.131089 4.242212 4.340611 3.895548 10.986421 11.152496 2.465400 2.524918 11.961925 1.772209 0.000000 7.427184 5.700368 0.996456 2.383544 5.299738 6.672491 4.599697 6.977258 5.760861 7.707353 7.218182 8.079086 4.882170 7.780296 8.837288 5.054754 4.802203 8.945026 9.880583 9.933323 4.484320 3.278067 1.970309 4.872325 6.622473 4.517806 3.737141 6.570707 6.367897 7.222393 8.269347 6.640814 8.142976 9.050458 8.064386 4.435039 7.109075 9.027078 5.792696 5.846614 4.308927 9.220300 10.786616 5.375743 4.740944 10.869293 3.445647 3.679801 0.000000 C19H26O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:11,12,16,17,20,13,18,19,21,14,15,9,22,7,10,5,23,6,8,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,21.1/rA:49OOOO1CCCCCC3CCC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1s2;s5;s6;s8;s8;s9;s10;s10;s13;s16;s14;s15;s18s19;s17;s21;s3s4s22;s5;s6;s7;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s21;s21;s20;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3508376 0.1326404 0.1139772 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= 18145 NPrTT= 91512 LenC2= 15548 LenP2D= 47923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.03D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 268 268 268 269 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1038.66734532083 -1038.72263227274 -0.055286951917 -1038.99856085967 -0.275928586923 -1037.63452997705 1.364030882621 -1039.00134723993 -1.366817262885 -1039.15126562921 -0.149918389278 -1039.15219006420 -0.000924434986 -1039.15288531122 -0.000695247025 -1039.15297675469 -0.000091443474 -1039.15298066668 -0.000003911982 -1039.15315163254 -0.000170965867 -1039.15315583568 -0.000004203132 -1039.15315390975 0.000001925921 -1039.15315647836 -0.000002568604 -1039.15315657624 -0.000000097885 -1039.15315657957 -0.000000003326 -1039.15315657989 -0.000000000317 -1039.15315657991 -0.000000000029 -1039.15315658 18 1.033900943261e+03 -6.331897313135e+03 2.304684758218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 2.72D+02 6.22D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 9.85D+01 3.00D+00. 147 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.95D-01 5.36D-02. 147 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 7.91D-05 5.46D-04. 79 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 9.22D-09 7.76D-06. 4 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 7.30D-13 5.91D-08. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 6.89D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 674 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.599 -19.815 209.906 2.079 -9.423 193.611 357.809 -34.699 356.355 -4.109 -36.267 368.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8302.700S Sun Jul 2 12:14:45 2017 -18.81254 -18.76897 -18.76281 -18.76060 -10.03924 -10.00167 -9.95705 -9.93915 -9.91537 -9.91328 -9.91042 -9.90591 -9.90534 -9.90386 -9.90332 -9.90180 -9.89807 -9.89416 -9.89362 -9.89338 -9.89037 -9.88770 -9.88193 -1.01728 -0.96294 -0.93712 -0.90115 -0.77776 -0.74831 -0.73703 -0.70705 -0.68660 -0.67929 -0.67112 -0.64982 -0.63054 -0.60685 -0.60508 -0.56850 -0.55195 -0.53790 -0.52316 -0.51521 -0.49061 -0.47167 -0.46227 -0.45165 -0.44773 -0.43095 -0.42734 -0.41981 -0.41507 -0.41068 -0.40822 -0.39622 -0.38985 -0.38318 -0.38011 -0.37042 -0.36833 -0.36582 -0.35675 -0.35208 -0.35007 -0.33677 -0.33596 -0.32746 -0.32404 -0.32073 -0.31785 -0.31343 -0.30740 -0.30458 -0.29960 -0.29600 -0.29270 -0.28277 -0.27711 -0.27403 -0.25803 -0.23485 -0.22554 -0.22185 -0.21369 -0.20626 -0.20400 -0.05338 -0.03856 -0.03415 -0.01292 0.03388 0.05722 0.06320 0.07393 0.08493 0.09515 0.09732 0.10202 0.10478 0.10843 0.11378 0.12253 0.12410 0.12445 0.12885 0.13256 0.13347 0.13760 0.14021 0.14496 0.14736 0.15349 0.15621 0.15811 0.16151 0.16936 0.17347 0.17579 0.18210 0.18339 0.19091 0.19764 0.20054 0.20245 0.20559 0.20781 0.20939 0.21456 0.21950 0.22524 0.22868 0.23532 0.23782 0.25335 0.26389 0.27157 0.27443 0.27488 0.27928 0.28672 0.29188 0.29844 0.30127 0.30807 0.30914 0.31908 0.32403 0.32485 0.33327 0.33516 0.34410 0.34931 0.35274 0.36195 0.36426 0.36930 0.37168 0.37520 0.38049 0.39005 0.39272 0.39856 0.39939 0.40185 0.41218 0.41369 0.41748 0.42205 0.42873 0.43936 0.44359 0.45444 0.45877 0.46393 0.46740 0.48229 0.48333 0.49346 0.49860 0.50154 0.51204 0.52655 0.54412 0.55093 0.55730 0.56552 0.59161 0.59478 0.60666 0.61119 0.62046 0.62374 0.63640 0.64157 0.65153 0.66935 0.67315 0.68311 0.71901 0.72824 0.73414 0.76939 0.78521 0.80854 0.82321 0.82740 0.84476 0.85347 0.86437 0.86926 0.89166 0.91257 0.91920 0.92706 0.93636 0.94206 0.95427 0.96496 0.97125 0.98667 0.99348 1.01274 1.01824 1.03021 1.04384 1.04955 1.05999 1.06932 1.09711 1.10235 1.10927 1.12018 1.12672 1.12984 1.14015 1.15122 1.17281 1.17747 1.18189 1.19311 1.20661 1.22228 1.26756 1.26925 1.29770 1.31032 1.32009 1.34355 1.35662 1.36892 1.39823 1.41717 1.44422 1.48893 1.50516 1.59300 1.71500 1.78499 1.86307 22.33854 22.37209 22.44325 22.46871 22.52608 22.55739 22.55957 22.57139 22.61971 22.63267 22.63972 22.64633 22.65501 22.68054 22.68558 22.69217 22.69730 22.75155 22.78220 41.45299 41.53612 41.56200 41.60183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300705 -0.246809 -0.423088 -0.239910 -0.085599 -0.182935 -0.396394 0.339086 -0.478785 0.407494 -0.700437 -0.716737 -0.185705 -0.415157 -0.395815 -0.197493 -0.475686 -0.236032 -0.230897 -0.241739 -0.384408 -0.476723 0.201162 0.210044 0.206517 0.188113 0.256327 0.228432 0.233835 0.233723 0.234692 0.215196 0.240325 0.216088 0.218696 0.221574 0.226239 0.274579 0.231208 0.206211 0.230752 0.223854 0.224272 0.205099 0.227214 0.226812 0.264526 0.247431 0.371552 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.300705 -0.246809 -0.051536 -0.239910 0.124445 0.023581 0.048046 0.339086 -0.016517 0.407494 -0.016827 -0.041628 0.035869 -0.188919 -0.121236 0.033715 -0.038723 -0.012178 -0.006625 -0.014926 0.047906 0.035235 0.201162 0.00000 2.00881051e-01 3.91374721e-01 5.25324907e-01 2.36599095e+02 -1.98145137e+01 2.09906155e+02 2.07866013e+00 -9.42283110e+00 1.93610758e+02 -3.3345 -0.0005 0.0003 0.0004 3.7962 6.7223 17.1711 21.7650 27.3848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4199 21.7341 26.9127 31.4867 33.7003 48.9672 65.7092 88.3604 90.9550 111.6542 139.2781 152.8766 160.1172 192.6156 203.0560 214.3692 217.1488 243.9312 264.4886 277.7922 307.3274 318.6322 349.2635 362.9909 400.6853 402.8424 412.7031 420.2970 466.2225 479.5370 487.0670 498.3283 507.0439 524.3524 553.9261 592.2147 617.1197 637.1045 655.3065 704.5822 709.0699 721.5506 740.4708 764.0514 780.8733 784.2215 831.6328 834.7977 855.6488 856.0988 871.0142 902.7884 911.8849 921.1272 923.6088 930.1053 949.0666 957.4342 976.8984 979.1760 989.8086 992.1772 999.1505 1002.0944 1014.8906 1028.8465 1035.8524 1054.0663 1080.6263 1087.3987 1094.5387 1108.9013 1120.6251 1145.7232 1156.4826 1171.4863 1173.7845 1183.8432 1188.1640 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