Gaussian 09 GINC-KIMIK2131 CBGUSER 000051505 EM64L-G09RevD.01 15-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 288.2154999999998 0 1 AuxInfo=1/0/N:11,12,13,14,16,19,20,21,22,6,7,10,8,9,15,18,23,5,17,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,19.3,22.1/rA:55OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s8;s8;s9;s9;s1s10;s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s6;s7;s7;s8;s9;s3;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19495.inp" -scrdir="/scratch/" chk=000051505.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 000051505 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 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 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 R51 R52 R53 R54 R55 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 15 17 17 5 10 31 23 54 55 6 7 24 8 25 26 9 27 28 11 12 29 13 14 30 15 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 46 47 48 49 18 19 20 21 50 22 51 23 52 23 53 1.4272 1.3592 1.2212 1.4673 1.4528 1.0191 1.4104 1.0114 1.0114 1.5444 1.5431 1.094 1.5433 1.0957 1.0987 1.5445 1.0959 1.0995 1.532 1.5289 1.0964 1.5291 1.532 1.0956 1.5307 1.096 1.0979 1.0953 1.096 1.0935 1.0953 1.0951 1.095 1.0957 1.0961 1.0909 1.0953 1.0952 1.0953 1.5234 1.0983 1.0958 1.094 1.0957 1.4847 1.3949 1.3949 1.3947 1.0868 1.3948 1.0864 1.395 1.0871 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 5 5 10 23 23 54 3 3 3 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 11 11 12 7 7 7 13 13 14 3 3 3 15 15 32 8 8 8 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 9 9 9 43 43 44 1 1 1 10 10 16 15 15 15 47 47 48 1 1 2 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 4 4 21 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 10 31 31 54 55 55 6 7 24 7 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 12 29 12 29 29 13 14 30 14 30 30 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 10 16 46 16 46 46 47 48 49 48 49 49 2 18 18 19 20 20 21 50 50 22 51 51 23 52 52 23 53 53 21 22 22 115.84 110.5656 110.3032 108.5957 120.0383 120.0246 119.9364 107.2658 111.31 109.7506 112.3287 109.5206 106.6621 116.028 111.3138 108.5467 107.9352 106.5382 105.9137 116.0093 111.4483 106.8257 109.729 107.1424 104.9617 109.6426 112.5642 109.2748 109.686 108.2027 107.3539 112.4 109.6298 110.104 109.6758 108.3314 106.521 112.1204 111.7996 110.2232 108.0929 108.4196 105.9344 111.5942 110.5046 112.0274 107.6146 108.5844 106.276 111.2034 110.9865 110.6046 108.1159 108.006 107.7929 111.0428 110.3525 113.1884 107.4213 108.1531 106.4139 111.303 110.8135 110.8423 108.0843 107.9874 107.6698 108.6951 107.6112 110.4331 113.1086 109.9403 107.0226 110.8646 111.9605 110.2911 108.6438 106.5887 108.3073 126.1904 110.5481 123.2615 120.0078 119.9963 119.9959 120.0097 121.1246 118.8657 120.0024 122.4865 117.511 119.9931 119.3199 120.6869 119.9989 119.3363 120.6648 120.0106 119.9894 119.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 17 17 17 15 15 10 10 10 31 31 31 5 5 5 31 31 31 54 54 55 55 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 12 12 12 29 29 29 6 6 6 11 11 11 29 29 29 7 7 7 14 14 14 30 30 30 7 7 7 13 13 13 30 30 30 3 3 3 32 32 32 33 33 33 1 1 1 10 10 10 46 46 46 1 1 2 2 17 17 20 20 17 17 19 19 18 18 50 50 18 18 51 51 19 19 52 52 20 20 53 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 17 17 5 5 5 5 5 5 10 10 10 10 10 10 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 16 46 2 18 6 7 24 6 7 24 15 32 33 15 32 33 21 22 21 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 11 12 29 11 12 29 11 12 29 13 14 30 13 14 30 13 14 30 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 1 16 46 1 16 46 1 16 46 47 48 49 47 48 49 47 48 49 19 20 19 20 21 50 21 50 22 51 22 51 23 52 23 52 23 53 23 53 4 22 4 22 4 21 4 21 89.6154 -147.5562 -31.067 -0.009 -179.9392 -157.1982 79.5522 -38.2918 -37.0679 -160.3175 81.8384 178.237 -60.1872 57.358 57.0887 178.6646 -63.7902 -179.8616 0.1947 -0.1809 179.8754 79.7162 -44.2282 -160.4177 -157.6638 78.3918 -37.7977 -39.3383 -163.2827 80.5278 82.1057 -44.425 -158.5416 -38.2007 -164.7314 81.152 -158.1999 75.2694 -38.8471 60.0018 -177.6109 -58.4353 -174.3209 -51.9336 67.2421 -60.9463 61.441 -179.3833 -59.9976 177.7496 60.8741 67.3914 -54.8614 -171.7368 -179.1778 58.5694 -58.306 51.8599 171.5622 -70.1378 -72.2247 47.4776 165.7776 170.9594 -69.3383 48.9616 -61.2858 178.3147 58.7191 61.0771 -59.3224 -178.918 178.4253 58.0258 -61.5698 -54.3592 -173.3627 67.5082 67.8675 -51.136 -170.2651 -176.2442 64.7523 -54.3768 62.2533 -58.0564 -177.5402 -61.6096 178.0807 58.5969 -178.6398 61.0506 -58.4332 -178.925 61.6248 -57.9391 57.3973 -62.0528 178.3833 -57.0099 -176.4601 63.976 -61.5358 176.959 56.283 58.5359 -62.9693 176.3547 179.7625 58.2573 -62.4187 179.9364 -0.0874 0.0038 179.9799 179.9795 -0.0182 0.0033 -179.9943 -179.9793 0.0143 -0.0031 179.9905 -0.0034 -179.9825 179.9943 0.0152 0.003 179.9894 -179.9909 -0.0045 -179.9404 0.0033 0.0385 179.9821 179.9406 -0.0031 -0.0456 -179.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 330 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 16446 LenP2D= 49585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.51D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00189 0.00265 0.00325 0.00345 0.00351 0.00368 0.00394 0.00421 0.00470 0.00541 0.00919 0.00957 0.01215 0.01554 0.01554 0.01781 0.01970 0.02134 0.02154 0.02156 0.02157 0.02157 0.02157 0.02161 0.02178 0.02691 0.03393 0.03465 0.03501 0.03541 0.04113 0.04144 0.04615 0.04650 0.04678 0.04848 0.04921 0.05007 0.05047 0.05135 0.05340 0.05354 0.05447 0.05474 0.05537 0.05551 0.05571 0.05582 0.05626 0.05668 0.05698 0.05804 0.06047 0.06342 0.07654 0.08800 0.09022 0.09250 0.11629 0.12401 0.12677 0.12806 0.14474 0.15174 0.15578 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16004 0.16012 0.16017 0.16024 0.16058 0.16082 0.16469 0.16514 0.16879 0.17141 0.17360 0.17740 0.18666 0.19378 0.20247 0.22068 0.22680 0.23003 0.23216 0.23605 0.23886 0.24535 0.25006 0.25091 0.25118 0.25784 0.26920 0.28182 0.28456 0.29022 0.29322 0.29408 0.29579 0.29897 0.30132 0.30765 0.31743 0.33198 0.33784 0.33834 0.33891 0.33926 0.34124 0.34129 0.34132 0.34146 0.34157 0.34161 0.34175 0.34184 0.34200 0.34210 0.34215 0.34227 0.34233 0.34260 0.34319 0.34357 0.34449 0.34486 0.34708 0.35002 0.35153 0.35180 0.35238 0.35328 0.36161 0.37369 0.38302 0.40379 0.42240 0.42971 0.43728 0.44496 0.45744 0.45757 0.46244 0.46486 0.46569 0.50476 0.52541 0.93159 RFO step: Lambda=-1.41463818D-08. 1 2 0.00114436 0.00000075 0.00000036 0.00000000 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 R51 R52 R53 R54 R55 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 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0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 2.83210 2.65787 2.38423 2.82380 2.79662 1.94850 2.62796 1.92011 1.92013 2.92813 2.94518 2.11747 2.93935 2.09542 2.09657 2.93704 2.09763 2.09917 2.92479 2.92463 2.10223 2.92402 2.92705 2.09752 2.91992 2.08907 2.10802 2.09325 2.08976 2.08792 2.09291 2.08973 2.09030 2.09435 2.09209 2.08348 2.09349 2.09137 2.09070 2.88557 2.09374 2.08787 2.08455 2.08521 2.79561 2.68688 2.68694 2.64856 2.06975 2.65083 2.06666 2.70010 2.07262 2.69977 2.07281 2.03359 2.00742 1.92089 1.91519 2.11034 2.10996 2.06288 1.90901 1.96814 1.90814 1.95578 1.87962 1.83959 2.02625 1.88975 1.89399 1.90041 1.88551 1.86130 2.07063 1.90299 1.85606 1.89109 1.88286 1.84791 1.96000 1.91802 1.90213 1.92683 1.87940 1.87495 1.97312 1.91256 1.88947 1.92492 1.88601 1.87466 1.91868 1.90378 1.96731 1.89995 1.89736 1.87531 1.92761 1.93420 1.95793 1.88133 1.88323 1.87676 1.92984 1.94146 1.94348 1.88040 1.88090 1.88529 1.92521 1.93410 1.93611 1.88150 1.87334 1.91180 1.93138 1.94751 1.93823 1.88089 1.87811 1.88509 1.89144 1.85545 1.87247 1.98948 1.90142 1.94875 1.92833 1.90190 1.93915 1.89329 1.89356 1.90697 2.13825 1.95629 2.18861 2.07001 2.14061 2.07256 2.11158 2.06464 2.10697 2.10764 2.07555 2.10000 2.09938 2.09655 2.08725 2.10239 2.09486 2.08593 2.10517 2.10519 2.07282 1.46519 -2.67256 -0.58539 0.00917 -3.14083 -2.74648 1.34799 -0.69227 -0.57279 -2.76150 1.48143 -3.04228 -0.96026 1.12119 1.06423 -3.13694 -1.05549 3.14148 -0.00041 0.00066 -3.14122 1.23242 -0.91038 -2.92425 -2.85494 1.28545 -0.72842 -0.83960 -2.98239 1.28692 1.32127 -0.85344 -2.83877 -0.84187 -3.01657 1.28128 -2.88142 1.22706 -0.75827 1.14954 -2.98161 -0.93134 -2.99645 -0.84442 1.20585 -0.98146 1.17057 -3.06235 -1.19922 2.92916 0.88961 0.98128 -1.17351 3.07012 2.97441 0.81961 -1.21994 1.04238 3.12601 -1.05923 -1.10471 0.97892 3.07686 3.13651 -1.06304 1.03490 -1.07472 3.11984 1.01586 1.09664 -0.99199 -3.09596 3.14136 1.05273 -1.05125 -1.10394 3.09701 0.96942 1.04403 -1.03821 3.11738 3.08842 1.00619 -1.12141 1.05872 -1.03554 -3.13980 -1.12419 3.06473 0.96048 3.10758 1.01331 -1.09094 -2.95238 1.26883 -0.92042 1.24645 -0.81553 -3.00477 -0.79135 -2.85332 1.24062 -0.96675 -3.04526 1.13591 1.11573 -0.96278 -3.06480 -3.00348 1.20119 -0.90083 3.13573 -0.00762 -0.01456 3.12529 3.13977 -0.00077 -0.00014 -3.14068 -3.13888 0.00034 0.00097 3.14018 -0.00063 3.14109 3.13988 -0.00159 -0.00101 3.14025 -3.14019 0.00107 -3.14129 0.00059 0.00018 -3.14113 -3.14108 0.00023 0.00084 -3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.006218 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.392346e-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 R51 R52 R53 R54 R55 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 15 17 17 5 10 31 23 54 55 6 7 24 8 25 26 9 27 28 11 12 29 13 14 30 15 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 46 47 48 49 18 19 20 21 50 22 51 23 52 23 53 1.4987 1.4065 1.2617 1.4943 1.4799 1.0311 1.3907 1.0161 1.0161 1.5495 1.5585 1.1205 1.5554 1.1088 1.1095 1.5542 1.11 1.1108 1.5477 1.5476 1.1125 1.5473 1.5489 1.11 1.5452 1.1055 1.1155 1.1077 1.1058 1.1049 1.1075 1.1058 1.1061 1.1083 1.1071 1.1025 1.1078 1.1067 1.1063 1.527 1.108 1.1049 1.1031 1.1034 1.4794 1.4219 1.4219 1.4016 1.0953 1.4028 1.0936 1.4288 1.0968 1.4287 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 15 5 5 10 23 23 54 3 3 3 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 11 11 12 7 7 7 13 13 14 3 3 3 15 15 32 8 8 8 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 9 9 9 43 43 44 1 1 1 10 10 16 15 15 15 47 47 48 1 1 2 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 4 4 21 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 10 31 31 54 55 55 6 7 24 7 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 12 29 12 29 29 13 14 30 14 30 30 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 10 16 46 16 46 46 47 48 49 48 49 49 2 18 18 19 20 20 21 50 50 22 51 51 23 52 52 23 53 53 21 22 22 116.5187 115.0169 110.0516 109.7264 120.9145 120.8927 118.1928 109.3737 112.768 109.3309 112.0561 107.6955 105.4019 116.0946 108.2736 108.518 108.8868 108.0308 106.6465 118.6363 109.0338 106.3441 108.3529 107.8799 105.8778 112.2965 109.8939 108.9846 110.4026 107.6809 107.4274 113.0534 109.5816 108.2558 110.289 108.0594 107.4131 109.9281 109.0817 112.718 108.8588 108.7107 107.4494 110.4437 110.8237 112.1793 107.7921 107.9006 107.5312 110.5728 111.237 111.3525 107.7383 107.7677 108.0198 110.3095 110.8148 110.9305 107.8011 107.3346 109.5366 110.6597 111.5851 111.0532 107.767 107.6073 108.0069 108.3754 106.3106 107.287 113.9853 108.9403 111.6556 110.483 108.9685 111.1103 108.4781 108.4918 109.2609 122.5113 112.0893 125.3975 118.6036 122.6484 118.7479 120.9849 118.2933 120.7218 120.7593 118.9192 120.3214 120.2862 120.124 119.5898 120.4582 120.0282 119.5136 120.6176 120.6188 118.7636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 17 17 17 15 15 10 10 10 31 31 31 5 5 5 31 31 31 54 54 55 55 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 12 12 12 29 29 29 6 6 6 11 11 11 29 29 29 7 7 7 14 14 14 30 30 30 7 7 7 13 13 13 30 30 30 3 3 3 32 32 32 33 33 33 1 1 1 10 10 10 46 46 46 1 1 2 2 17 17 20 20 17 17 19 19 18 18 50 50 18 18 51 51 19 19 52 52 20 20 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 15 17 17 5 5 5 5 5 5 10 10 10 10 10 10 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 16 46 2 18 6 7 24 6 7 24 15 32 33 15 32 33 21 22 21 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 11 12 29 11 12 29 11 12 29 13 14 30 13 14 30 13 14 30 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 1 16 46 1 16 46 1 16 46 47 48 49 47 48 49 47 48 49 19 20 19 20 21 50 21 50 22 51 22 51 23 52 23 52 23 53 23 53 4 22 4 22 4 21 4 83.9352 -153.142 -33.5541 0.5334 -179.9468 -157.3891 77.2112 -39.6913 -32.8592 -158.2589 84.8386 -174.3876 -55.0976 64.1652 60.912 -179.798 -60.5352 179.9938 -0.0232 0.0372 -179.9798 70.616 -52.1568 -167.5454 -163.5742 73.6529 -41.7356 -48.1028 -170.8757 73.7358 75.6766 -48.9258 -162.6771 -48.2561 -172.8585 73.3902 -165.1148 70.2828 -43.4685 65.8691 -170.8264 -53.3541 -171.6802 -48.3757 69.0966 -56.2273 67.0772 -175.4505 -68.7077 167.8312 50.9717 56.2266 -67.2345 175.906 170.4251 46.964 -69.8955 59.7454 179.13 -60.6659 -63.2735 56.1112 176.3152 179.7289 -60.8865 59.3176 -61.565 178.7657 58.217 62.8431 -56.8263 -177.375 179.9976 60.3282 -60.2205 -63.2382 177.4582 55.5584 59.8318 -59.4718 178.6285 176.9696 57.666 -64.2337 60.6709 -59.3219 -179.8868 -64.4028 175.6044 55.0396 178.0596 58.0668 -62.498 -169.1412 72.7144 -52.7153 71.4326 -46.7118 -172.1416 -45.3266 -163.471 71.0992 -55.3499 -174.438 65.1242 63.9708 -55.1172 -175.5551 -172.0498 68.8622 -51.5757 179.6859 -0.413 -0.8109 179.0902 179.8965 -0.0442 -0.0085 -179.9492 -179.847 0.0162 0.0539 179.9171 -0.0344 179.9727 179.9048 -0.088 -0.0562 179.9249 -179.9175 0.0636 -179.9843 0.0324 0.0086 -179.9748 -179.9707 0.0127 0.0482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:11,12,13,14,16,19,20,21,22,6,7,10,8,9,15,18,23,5,17,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,19.3,22.1/rA:55OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s8;s8;s9;s9;s1s10;s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s6;s7;s7;s8;s9;s3;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168524 0.0903954 0.0815676 -9.95281 -9.94586 -9.91117 -9.90488 -9.90196 -9.90073 -9.89975 -9.89836 -9.89750 -9.89374 -9.88287 -9.87841 -9.87415 -9.87346 -9.87292 -9.87013 -9.86552 -9.85495 -1.02153 -0.93879 -0.84516 -0.83415 -0.77551 -0.73686 -0.71893 -0.71187 -0.68167 -0.67670 -0.65613 -0.61094 -0.61030 -0.60112 -0.59792 -0.58450 -0.56294 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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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -2.8373 -1.1135 1.5646 3.4261 -100.4991 -141.4978 -143.3101 9.6054 -10.1319 -0.0692 27.9366 -13.0621 -14.8744 9.6054 -10.1319 -0.0692 -477.7098 2.1350 -16.3998 -73.0169 -6.1545 96.7511 -27.4819 3.7676 5.2018 -0.9204 -11219.6345 -2748.4356 -1027.0584 146.5938 -742.3752 73.0466 -5.2085 16.2347 -18.2749 -2663.2821 -2579.7968 -655.9669 -32.1092 -64.5984 10.6565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:11,12,13,14,16,19,20,21,22,6,7,10,8,9,15,18,23,5,17,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,19.3,22.1/rA:55OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s8;s8;s9;s9;s1s10;s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s6;s7;s7;s8;s9;s3;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4044801 0.0880679 0.0782475 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= 276 276 276 276 277 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 16284 LenP2D= 48918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.00D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 277 277 277 277 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1001.22533403641 -1001.33500416366 -0.109670127257 -1001.67589412686 -0.340889963200 -1000.10096713002 1.574926996848 -1001.63303820654 -1.532071076529 -1001.82758661995 -0.194548413404 -1001.82774917339 -0.000162553439 -1001.82824593169 -0.000496758307 -1001.82828258898 -0.000036657288 -1001.82838198995 -0.000099400972 -1001.82838060172 0.000001388235 -1001.82838304948 -0.000002447765 -1001.82838313487 -0.000000085384 -1001.82838321181 -0.000000076942 -1001.82838321719 -0.000000005383 -1001.82838321755 -0.000000000353 -1001.82838321762 -0.000000000078 -1001.82838321760 0.000000000026 -1001.82838322 18 9.980363606694e+02 -6.205319765814e+03 2.269231629523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401419. IVT= 282084 IEndB= 282084 NGot= 4160749568 MDV= 3220184190 LenX= 3220184190 LenY= 3220097313 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11627468e+00 -4.38082248e-01 6.15545818e-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 50 51 52 53 54 55 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004022395 -0.018319127 -0.000108123 0.027574817 0.049497564 -0.011267903 -0.005151960 -0.007496719 -0.003037093 0.014961064 0.003516524 -0.005199029 0.018713824 -0.006304192 -0.013690125 0.006387699 0.006724132 0.007535586 0.013437540 0.004970503 0.002514231 -0.003073095 -0.002140762 0.009599738 -0.008303558 -0.006123707 -0.001411239 -0.013268422 0.000211426 -0.003301978 -0.004713350 0.008474982 -0.000690886 0.000737160 -0.004006991 -0.004087635 0.004625715 -0.004062497 -0.006073904 0.001916320 0.000333037 0.002154699 0.035221270 -0.008459731 -0.017566758 -0.004224901 -0.006320326 -0.001171559 -0.051488585 -0.020016216 0.020093269 0.024377481 -0.000244876 -0.008906431 -0.010316301 0.011106960 0.003452869 -0.010864524 -0.018215972 0.004267898 0.005080026 0.019461583 -0.002147693 0.010984964 -0.014536139 -0.003511811 -0.040135675 -0.009342767 0.014101690 -0.005311378 0.008900276 0.010591019 -0.000847673 -0.006724572 -0.005565032 0.005260070 -0.000846575 0.004786347 -0.006789895 -0.003808973 -0.003295415 0.002026819 0.001342045 0.007851029 -0.007793830 0.002363023 -0.006276638 0.005248807 0.006892997 0.000897387 0.002820723 0.008251244 -0.007398586 0.002579868 -0.006882737 0.001329066 -0.007715982 0.009278947 0.007991563 0.004673280 -0.003040305 0.004706322 0.000708187 0.007214880 0.000550422 -0.006069876 -0.002641847 0.003577191 0.005682689 -0.001202211 0.004811241 -0.000624921 0.006504153 -0.000243937 0.003834618 -0.002231169 -0.006845781 -0.006289730 -0.001319665 -0.001051970 0.006228488 -0.006419425 -0.001823961 -0.004134485 0.005983954 -0.002344352 -0.006008941 -0.004550543 -0.000292401 0.001043652 0.000102185 0.007961751 0.005028963 -0.004262017 -0.002743462 -0.002088466 0.009342172 0.000680352 0.001609175 -0.005508764 0.004098206 0.005600513 0.001935222 0.000888411 -0.004293583 0.001415922 -0.005196878 0.005423699 0.003681294 -0.001993459 0.006519547 0.000813376 -0.002368363 -0.004912518 0.003788620 0.001636695 -0.003128455 -0.005592274 0.001184799 -0.002941834 -0.002672208 0.001069468 -0.003792646 0.001186284 0.001281152 0.051488585 0.010134488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.85256765847 -1001.85257547859 -0.000007820119 -1001.85257546972 0.000000008870 -1001.85257549845 -0.000000028736 -1001.85257550853 -0.000000010073 -1001.85257551081 -0.000000002287 -1001.85257551091 -0.000000000092 -1001.85257551 7 9.965879379070e+02 -6.145142992273e+03 2.240180225255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401419. IVT= 282084 IEndB= 282084 NGot= 4160749568 MDV= 3220184190 LenX= 3220184190 LenY= 3220097313 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V V V V -18.785294 -18.738776 -14.021867 -13.971643 -10.009649 -9.962724 -9.948191 -9.917152 -9.910043 -9.908377 -9.907733 -9.907438 -9.905666 -9.905517 -9.898779 -9.887600 -9.883400 -9.878530 -9.876738 -9.876247 -9.875351 -9.870361 -9.860083 -0.984292 -0.907766 -0.853478 -0.816610 -0.768791 -0.728971 -0.711856 -0.701582 -0.678982 -0.673940 -0.652569 -0.607111 -0.603305 -0.595813 -0.594135 -0.581010 -0.562116 -0.534567 -0.526027 -0.499385 -0.491235 -0.484134 -0.480578 -0.471193 -0.455969 -0.427310 -0.421542 -0.407039 -0.398527 -0.396780 -0.393684 -0.387121 -0.379441 -0.377119 -0.375427 -0.370460 -0.364992 -0.356672 -0.349809 -0.345353 -0.342723 -0.334134 -0.332486 -0.329444 -0.328619 -0.321089 -0.318040 -0.313299 -0.306482 -0.303145 -0.301391 -0.295411 -0.280002 -0.279767 -0.274617 -0.272698 -0.271146 -0.267131 -0.262004 -0.251755 -0.237654 -0.227632 -0.211469 -0.183576 -0.161502 -0.063725 -0.037059 0.023676 0.048508 0.056786 0.077959 0.088997 0.092956 0.095165 0.095957 0.098747 0.103072 0.111099 0.111715 0.117294 0.122090 0.124542 0.129534 0.135989 0.141218 0.144199 0.149317 0.153845 0.154796 0.157572 0.159075 0.164076 0.164221 0.170236 0.172319 0.173285 0.178084 0.184087 0.186754 0.189547 0.192896 0.197280 0.200300 0.202559 0.203667 0.207498 0.215142 0.217146 0.220414 0.225075 0.227906 0.235495 0.237371 0.243970 0.250716 0.254555 0.258924 0.264454 0.267133 0.271930 0.277455 0.283804 0.287615 0.293157 0.301490 0.303584 0.305939 0.308257 0.312250 0.316837 0.323173 0.331315 0.336749 0.345678 0.352926 0.354025 0.355362 0.356114 0.361077 0.363311 0.369521 0.374570 0.380810 0.384738 0.388227 0.393294 0.394733 0.402136 0.406846 0.416269 0.419389 0.420336 0.427788 0.432654 0.439097 0.448344 0.454054 0.460129 0.464640 0.467868 0.476126 0.477677 0.489876 0.495451 0.495765 0.502584 0.505957 0.520247 0.530592 0.536584 0.544325 0.551107 0.561038 0.588813 0.626522 0.629856 0.637070 0.650088 0.655758 0.664771 0.695414 0.721106 0.735639 0.749480 0.751837 0.772943 0.782623 0.797983 0.806542 0.843086 0.846979 0.867452 0.873646 0.881085 0.897034 0.900899 0.915496 0.931425 0.941058 0.950151 0.951875 0.959504 0.969499 0.978710 0.991814 0.992933 1.009423 1.019307 1.035112 1.040316 1.048476 1.055100 1.063534 1.068800 1.072533 1.079679 1.088585 1.098698 1.123930 1.127631 1.131510 1.139843 1.143186 1.147243 1.154058 1.178658 1.190470 1.206597 1.215685 1.221784 1.228873 1.249044 1.276562 1.283178 1.299480 1.307235 1.319738 1.340741 1.362507 1.371981 1.399029 1.409413 1.441316 1.472315 1.482817 1.594445 1.720243 1.798676 22.279955 22.479065 22.490702 22.516510 22.544464 22.574092 22.585227 22.604695 22.639588 22.646198 22.657652 22.661762 22.674602 22.676148 22.690481 22.701164 22.711254 22.716379 22.780402 31.479569 31.548019 41.548981 41.581812 29.115632 29.117250 22.046878 22.048535 15.956495 15.957990 15.959522 15.959539 15.957467 15.954399 15.953507 15.954819 15.954874 15.955017 15.959789 15.960011 15.956777 15.957225 15.957039 15.955741 15.957163 15.957043 15.956911 2.464562 2.787325 1.859978 1.707432 1.571002 1.378990 1.341074 1.569219 1.613009 1.672661 1.482815 1.336804 1.378949 1.363218 1.469757 1.701485 1.410737 1.646846 1.365678 1.286021 1.419409 1.282368 1.383734 1.355792 1.569382 1.183552 1.066339 1.202540 1.225212 1.464017 1.216441 1.167296 1.447295 1.246481 1.428574 1.170061 1.257451 1.133440 1.121405 1.418915 1.220156 1.245009 1.130127 1.235780 1.101056 1.076867 1.198925 1.302948 1.347595 1.172096 1.323654 1.269912 1.248199 1.599120 1.482838 1.247997 1.399715 1.272336 1.377307 1.293528 2.101687 1.290577 2.439739 1.565450 1.674461 1.908608 1.377702 1.955237 1.286530 1.806569 1.456517 1.152779 1.080906 1.169161 1.187955 1.060300 1.313467 1.145617 1.067853 1.785150 1.097825 1.076551 1.158594 1.132444 1.251326 1.098695 1.206280 1.331471 1.268137 1.292097 1.326139 1.239391 1.083529 1.129215 1.284610 1.261893 1.345609 1.299335 1.084915 1.070294 1.708327 1.395475 1.063343 1.472154 1.258904 1.387427 1.124882 1.227063 1.255437 1.429285 1.146142 1.217122 1.516589 1.498367 1.486878 1.540899 1.704959 1.314493 1.583658 1.367352 1.368461 1.443042 1.446905 1.560750 1.577373 1.619707 1.367985 1.637719 1.478837 1.655900 1.554721 1.328111 1.378366 1.446060 1.585775 1.833418 1.756446 1.825568 1.658422 1.536761 1.667707 1.597789 2.013210 1.786768 1.808936 1.734066 1.786710 1.833389 1.802807 2.211070 1.666266 1.917034 2.287249 2.266728 2.348663 2.020185 2.286402 2.328947 2.033661 2.327077 2.126347 1.984318 2.041438 2.136932 1.880824 2.188944 2.170076 2.066408 2.222838 1.912953 2.240078 2.166802 2.321343 2.047124 2.795577 2.578622 2.397697 2.022878 2.312241 2.051688 2.353320 2.485738 2.123418 2.194525 2.371458 2.338001 2.576821 2.337714 2.448723 2.719630 2.733292 2.852410 2.793618 2.796626 2.969795 3.019864 2.860232 2.885423 2.894336 2.942563 3.104744 2.888482 3.018510 3.002875 2.963649 2.893774 2.984496 2.781650 2.762283 2.785607 2.822952 3.056440 2.675765 2.654821 2.737583 2.792929 2.822784 2.723376 2.679812 2.684166 2.667279 2.622448 2.728224 2.612025 2.704611 2.686339 2.673298 2.698191 2.795299 2.916789 2.694750 2.644400 2.701958 2.755082 2.721949 2.958234 2.869173 2.800910 2.809216 2.790252 2.889022 3.421736 2.950921 3.077352 2.967218 3.826066 5.050599 5.340916 57.410715 57.416867 57.409684 57.414528 57.412927 57.406563 57.399491 57.404872 57.394023 57.387600 57.396181 57.391195 57.392405 57.397010 57.380520 57.378486 57.383930 57.398823 57.381555 80.071074 80.072195 105.847914 105.839746 9.965879379070D+02 PT7065.400S 2017-05-15T22:32:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13228 0.85934 0.94214 0.89864 1.05750 1.16806 1.24254 0.21766 0.31364 0.43250 1.13244 0.85924 0.96954 0.84098 1.26287 1.09105 1.05733 0.40418 0.24177 0.38294 1.15936 0.83087 0.83475 0.80528 0.93487 1.11797 1.00356 0.11272 0.30006 0.21231 1.15904 0.83141 0.81108 0.75836 0.97679 0.98076 1.19395 0.24144 0.20881 0.53416 1.17432 0.81398 0.72855 0.58785 0.86591 0.90266 0.83742 -0.01306 0.07674 0.00123 1.17426 0.81407 0.72154 0.66969 0.88246 0.87109 0.92265 0.14895 0.07456 0.24489 1.17429 0.81410 0.72508 0.63099 0.89514 0.87825 0.89537 0.17150 0.07948 0.19544 1.17430 0.81411 0.72386 0.53635 0.88332 0.86376 0.87725 0.05094 0.04522 0.05614 1.17430 0.81416 0.72699 0.52344 0.89112 0.87370 0.86148 0.13211 0.00083 -0.00386 1.17425 0.81413 0.73292 0.61952 0.81624 0.95705 0.89543 0.02572 0.25066 0.13277 1.17423 0.81429 0.72687 0.68159 0.92273 0.91590 0.88199 0.23684 0.22413 0.15130 1.17423 0.81427 0.72671 0.68765 0.88757 0.91384 0.91896 0.16223 0.21571 0.22568 1.17423 0.81427 0.72718 0.68586 0.91835 0.92555 0.87716 0.19525 0.23671 0.14670 1.17424 0.81425 0.72565 0.69701 0.91981 0.88801 0.91020 0.23545 0.16438 0.21147 1.17435 0.81401 0.74337 0.53667 0.71490 0.96261 0.90305 0.00222 0.07398 0.07539 1.17420 0.81428 0.72644 0.68569 0.93907 0.88679 0.90741 0.21062 0.16283 0.20074 1.17449 0.81384 0.80463 0.17395 0.90293 0.83235 0.76651 0.08778 0.10962 0.15808 1.17424 0.81387 0.74926 0.45127 0.88722 0.92898 0.83882 -0.01890 -0.23622 0.20876 1.17437 0.81399 0.75515 0.54035 0.90649 0.96042 0.75658 0.07202 0.17347 0.20153 1.17437 0.81394 0.75504 0.55110 0.91995 0.94690 0.75647 0.08205 0.12807 0.20503 1.17427 0.81411 0.74432 0.52811 0.92147 0.91218 0.82678 0.17039 0.07600 0.25382 1.17427 0.81410 0.74441 0.52026 0.91167 0.92307 0.82527 0.11532 0.13789 0.24988 1.17444 0.81405 0.77422 0.28168 0.82835 0.96108 0.77922 -0.04678 -0.23730 0.14957 0.52759 0.28025 0.51928 0.25730 0.51803 0.28953 0.51928 0.27327 0.51876 0.28905 0.52420 0.28593 0.52564 0.26043 0.51438 0.24296 0.52009 0.26618 0.52172 0.25213 0.51478 0.27418 0.51549 0.26969 0.51776 0.25907 0.51450 0.27665 0.51538 0.26595 0.51609 0.26824 0.51479 0.27372 0.51699 0.29115 0.51784 0.25063 0.51526 0.27676 0.51654 0.27276 0.51581 0.26931 0.51750 0.26508 0.51350 0.27527 0.51039 0.25226 0.51326 0.26344 0.51537 0.21797 0.51619 0.21509 0.51911 0.25333 0.51947 0.25469 0.49745 0.19703 0.49746 0.19703 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 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264285 -0.242332 -0.311739 -0.695800 0.024400 -0.524169 -0.459631 -0.025249 0.005732 -0.418700 -0.729876 -0.726857 -0.701269 -0.740469 -0.000552 -0.708053 0.175830 0.202689 -0.354372 -0.332933 -0.421457 -0.416141 0.521462 0.192160 0.223428 0.192440 0.207453 0.192187 0.189867 0.213930 0.242660 0.213723 0.226146 0.211035 0.214820 0.223169 0.208859 0.218674 0.215673 0.211490 0.191857 0.231527 0.207975 0.210705 0.214873 0.217426 0.211224 0.237350 0.223297 0.266667 0.268726 0.227560 0.225838 0.305521 0.305511 0.00000 -9.96272 -9.94819 -9.91715 -9.91004 -9.90838 -9.90773 -9.90744 -9.90567 -9.90552 -9.89878 -9.88760 -9.88340 -9.87853 -9.87674 -9.87625 -9.87535 -9.87036 -9.86008 -0.98429 -0.90777 -0.85348 -0.81661 -0.76879 -0.72897 -0.71186 -0.70158 -0.67898 -0.67394 -0.65257 -0.60711 -0.60331 -0.59581 -0.59414 -0.58101 -0.56212 -0.53457 -0.52603 -0.49939 -0.49123 -0.48413 -0.48058 -0.47119 -0.45597 -0.42731 -0.42154 -0.40704 -0.39853 -0.39678 -0.39368 -0.38712 -0.37944 -0.37712 -0.37543 -0.37046 -0.36499 -0.35667 -0.34981 -0.34535 -0.34272 -0.33413 -0.33249 -0.32944 -0.32862 -0.32109 -0.31804 -0.31330 -0.30648 -0.30315 -0.30139 -0.29541 -0.28000 -0.27977 -0.27462 -0.27270 -0.27115 -0.26713 -0.26200 -0.25175 -0.23765 -0.22763 -0.21147 -0.18358 -0.16150 -0.06373 -0.03706 0.02368 0.04851 0.05679 0.07796 0.08900 0.09296 0.09517 0.09596 0.09875 0.10307 0.11110 0.11171 0.11729 0.12209 0.12454 0.12953 0.13599 0.14122 0.14420 0.14932 0.15385 0.15480 0.15757 0.15907 0.16408 0.16422 0.17024 0.17232 0.17329 0.17808 0.18409 0.18675 0.18955 0.19290 0.19728 0.20030 0.20256 0.20367 0.20750 0.21514 0.21715 0.22041 0.22507 0.22791 0.23550 0.23737 0.24397 0.25072 0.25455 0.25892 0.26445 0.26713 0.27193 0.27746 0.28380 0.28761 0.29316 0.30149 0.30358 0.30594 0.30826 0.31225 0.31684 0.32317 0.33132 0.33675 0.34568 0.35293 0.35403 0.35536 0.35611 0.36108 0.36331 0.36952 0.37457 0.38081 0.38474 0.38823 0.39329 0.39473 0.40214 0.40685 0.41627 0.41939 0.42034 0.42779 0.43265 0.43910 0.44834 0.45405 0.46013 0.46464 0.46787 0.47613 0.47768 0.48988 0.49545 0.49577 0.50258 0.50596 0.52025 0.53059 0.53658 0.54433 0.55111 0.56104 0.58881 0.62652 0.62986 0.63707 0.65009 0.65576 0.66477 0.69541 0.72111 0.73564 0.74948 0.75184 0.77294 0.78262 0.79798 0.80654 0.84309 0.84698 0.86745 0.87365 0.88108 0.89703 0.90090 0.91550 0.93142 0.94106 0.95015 0.95187 0.95950 0.96950 0.97871 0.99181 0.99293 1.00942 1.01931 1.03511 1.04032 1.04848 1.05510 1.06353 1.06880 1.07253 1.07968 1.08858 1.09870 1.12393 1.12763 1.13151 1.13984 1.14319 1.14724 1.15406 1.17866 1.19047 1.20660 1.21568 1.22178 1.22887 1.24904 1.27656 1.28318 1.29948 1.30723 1.31974 1.34074 1.36251 1.37198 1.39903 1.40941 1.44132 1.47232 1.48282 1.59445 1.72024 1.79868 22.27995 22.47906 22.49070 22.51651 22.54446 22.57409 22.58523 22.60469 22.63959 22.64620 22.65765 22.66176 22.67460 22.67615 22.69048 22.70116 22.71125 22.71638 22.78040 31.47957 31.54802 41.54898 41.58181 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 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1.13251 0.85918 0.97176 0.85972 1.23838 1.09017 1.05122 0.39990 0.27685 0.39620 1.15938 0.83094 0.82934 0.81286 0.92464 1.08325 1.02888 0.14215 0.27725 0.26928 1.15903 0.83140 0.81212 0.75661 0.97455 0.98401 1.19595 0.22152 0.21890 0.53092 1.17439 0.81403 0.72659 0.60051 0.84690 0.88804 0.83753 0.00429 0.07449 0.02153 1.17430 0.81413 0.72107 0.66825 0.87773 0.86250 0.91763 0.15219 0.07312 0.23439 1.17433 0.81412 0.72399 0.64467 0.89156 0.87074 0.88480 0.16101 0.07407 0.17505 1.17435 0.81414 0.72323 0.55399 0.87896 0.85399 0.86748 0.06696 0.03574 0.04753 1.17435 0.81418 0.72501 0.54296 0.87939 0.86987 0.85359 0.12500 0.03416 0.00923 1.17432 0.81418 0.73275 0.63518 0.80734 0.94243 0.88647 0.04225 0.23692 0.12607 1.17427 0.81433 0.72536 0.69171 0.91643 0.90912 0.87492 0.23171 0.21906 0.15352 1.17427 0.81430 0.72513 0.69766 0.88320 0.90613 0.90856 0.17063 0.21336 0.22154 1.17427 0.81431 0.72489 0.69737 0.90527 0.91856 0.87785 0.17803 0.23808 0.16827 1.17428 0.81429 0.72513 0.70055 0.90821 0.88574 0.90157 0.22204 0.17716 0.20991 1.17450 0.81397 0.74792 0.55604 0.67445 0.95354 0.89808 0.01028 0.06826 0.07550 1.17421 0.81429 0.72490 0.70245 0.93754 0.87501 0.91002 0.21167 0.15524 0.20676 1.17461 0.81385 0.80325 0.23461 0.89622 0.80504 0.74804 0.07687 0.10371 0.17088 1.17428 0.81395 0.74650 0.47174 0.87738 0.91862 0.83581 -0.04191 -0.23859 0.21994 1.17442 0.81401 0.75587 0.55408 0.90777 0.94941 0.74334 0.07039 0.16000 0.20746 1.17441 0.81398 0.75533 0.56328 0.91561 0.93948 0.74552 0.06947 0.14126 0.21147 1.17431 0.81415 0.74363 0.54036 0.91518 0.89941 0.82223 0.15323 0.08215 0.26275 1.17431 0.81415 0.74381 0.53338 0.90725 0.90758 0.82127 0.12617 0.11270 0.26012 1.17447 0.81411 0.77294 0.30796 0.82480 0.95340 0.76779 -0.04592 -0.22959 0.16005 0.51668 0.30312 0.51300 0.26941 0.51252 0.29591 0.51440 0.29227 0.51354 0.30045 0.51810 0.29957 0.51985 0.26809 0.50709 0.24657 0.51660 0.27818 0.51277 0.25454 0.50989 0.28705 0.51098 0.27546 0.51257 0.26595 0.51012 0.28500 0.51128 0.27397 0.51156 0.27354 0.51053 0.29808 0.51204 0.29236 0.50848 0.24368 0.51036 0.28516 0.51197 0.27949 0.51121 0.27689 0.51259 0.26841 0.50903 0.27805 0.50655 0.25024 0.51019 0.26664 0.51099 0.22402 0.51238 0.22131 0.51474 0.26468 0.51483 0.26598 0.49471 0.19496 0.49468 0.19474 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 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.306054 -0.275896 -0.357951 -0.685019 0.011711 -0.495307 -0.414356 -0.016382 -0.027744 -0.397916 -0.710427 -0.714797 -0.696899 -0.718875 0.027470 -0.712080 0.172916 0.222287 -0.336734 -0.329815 -0.407400 -0.400738 0.499984 0.180208 0.217594 0.191566 0.193331 0.186017 0.182337 0.212064 0.246345 0.205224 0.232687 0.203059 0.213562 0.221484 0.204887 0.214747 0.214895 0.191393 0.195595 0.247836 0.204481 0.208542 0.211893 0.219003 0.212926 0.243210 0.223175 0.264981 0.266310 0.220580 0.219183 0.310331 0.310576 0.00000 -1.47084126e+00 -3.48222970e-01 6.81822261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7385 -0.8851 1.7330 4.2146 -91.1661 -141.0648 -144.7790 7.0949 -9.7272 0.8535 34.5039 -15.3948 -19.1090 7.0949 -9.7272 0.8535 -570.7728 8.7256 -13.8206 -73.3889 7.5645 96.6321 -22.4199 3.2361 4.8663 -2.8202 -10857.7580 -2957.9118 -949.7052 216.6813 -820.7419 179.4323 -100.2762 -48.4268 -111.2341 -2789.7024 -2690.3872 -678.4047 -14.3004 -76.2720 52.0536 0 -1001.8525755 9.933E-9 9.781E-6 25.652776,-11.4456778,-14.2070982,5.2748585,-7.231968,0.634552 C01 [X(C19H32N2O2)] -1.4708413 -0.348223 0.6818223 @ -0.000022693 0.000001569 0.000016910 -0.000020256 -0.000034981 0.000000043 -0.000006867 0.000013488 0.000032857 -0.000006273 0.000000532 -0.000000668 -0.000004453 0.000017484 -0.000024357 -0.000004201 0.000002020 0.000015067 -0.000000711 -0.000017648 0.000003897 0.000000087 -0.000005100 0.000008076 0.000004423 -0.000007094 0.000024291 -0.000009553 -0.000002491 -0.000025168 0.000005021 -0.000002296 -0.000001734 -0.000000869 0.000003717 0.000002337 -0.000010904 -0.000002001 -0.000020670 -0.000002610 0.000013994 -0.000001452 0.000034957 -0.000015354 -0.000000742 0.000003783 0.000001589 0.000008803 0.000031033 0.000037978 -0.000009431 -0.000030048 -0.000012533 0.000006299 0.000024096 -0.000014310 -0.000005827 0.000013821 0.000014780 -0.000009201 -0.000010947 -0.000005048 0.000000635 -0.000007344 0.000007926 0.000001135 0.000005965 0.000005486 -0.000003477 -0.000004567 -0.000003973 -0.000001004 0.000006503 -0.000004952 -0.000008824 -0.000003253 -0.000000614 -0.000005763 -0.000003949 -0.000005035 0.000003411 -0.000004000 0.000000944 -0.000006168 0.000000780 -0.000002665 -0.000002744 0.000010385 -0.000005384 0.000001632 0.000001298 -0.000005086 0.000000581 -0.000003039 -0.000001979 0.000005256 0.000003729 0.000003290 -0.000000178 0.000000438 -0.000001521 0.000000354 0.000001089 0.000002596 -0.000004613 -0.000002045 0.000001490 0.000000132 -0.000002242 -0.000002893 0.000001701 0.000001352 0.000005230 -0.000002134 -0.000000102 -0.000001258 0.000000616 0.000004992 0.000005120 0.000005792 0.000008462 -0.000005423 -0.000000441 -0.000004488 -0.000002080 0.000009451 -0.000002853 0.000000630 0.000003018 -0.000002164 0.000002928 0.000000250 0.000000630 -0.000002917 -0.000001749 -0.000005596 0.000008348 -0.000001245 0.000003807 0.000003853 0.000000342 0.000002850 -0.000002769 -0.000000496 -0.000006611 0.000004268 -0.000001200 -0.000004684 0.000001746 -0.000002134 -0.000001261 -0.000000419 0.000001700 0.000003839 0.000001941 -0.000001739 0.000005196 0.000001345 -0.000003476 0.000004423 0.000001265 -0.000003552 0.000005624 0.000002269 -0.000004399 288.2154999999998 AuxInfo=1/0/N:11,12,13,14,16,19,20,21,22,6,7,10,8,9,15,18,23,5,17,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,19.3,22.1/rA:55OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s8;s8;s9;s9;s1s10;s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s6;s7;s7;s8;s9;s3;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000051505 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:11,12,13,14,16,19,20,21,22,6,7,10,8,9,15,18,23,5,17,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,19.3,22.1/rA:55OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s8;s8;s9;s9;s1s10;s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s6;s7;s7;s8;s9;s3;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22149.inp" -scrdir="/scratch/" chk=000051505-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051505 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 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 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| 0.000215 0.000063 0.071587 0.023316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.089687e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.5222555944 294 680 294 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C19H32N2O2 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 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:11,12,13,14,16,19,20,21,22,6,7,10,8,9,15,18,23,5,17,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)/CRV:6.3,7.3,8.3,9.3,16.3,17.3,19.3,22.1/rA:55OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s8;s8;s9;s9;s1s10;s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s6;s7;s7;s8;s9;s3;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4044801 0.0880679 0.0782475 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= 20503 NPrTT= 102054 LenC2= 16284 LenP2D= 48918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.00D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 276 276 276 276 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1001.28182277956 -1001.48295066480 -0.201127885237 -1001.64428034404 -0.161329679243 -1000.16830012778 1.475980216260 -1001.69204340139 -1.523743273608 -1001.84820990965 -0.156166508261 -1001.85098564243 -0.002775732782 -1001.85230545907 -0.001319816639 -1001.85246401694 -0.000158557870 -1001.85247174270 -0.000007725758 -1001.85257413243 -0.000102389734 -1001.85257789332 -0.000003760886 -1001.85257501216 0.000002881156 -1001.85257966586 -0.000004653691 -1001.85257986267 -0.000000196814 -1001.85257986870 -0.000000006029 -1001.85257986877 -0.000000000077 -1001.85257986882 -0.000000000040 -1001.85257987 18 9.965880392421e+02 -6.145143356832e+03 2.240180482127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 939524096 MDV= 939345475 LenX= 939345475 LenY= 939258598 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523248 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= 660000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 5.87D+02 1.91D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.76D+02 3.14D+00. 165 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.84D-01 1.00D-01. 165 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.40D-04 2.39D-03. 76 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.23D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.32D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 7.68D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 743 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.430 1.586 231.280 -30.051 3.020 167.870 521.077 -17.843 411.802 -76.493 19.967 283.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7518.100S 2017-05-15T23:03:48.000+02:00 -18.78530 -18.73878 -14.02186 -13.97165 -10.00965 -9.96271 -9.94820 -9.91717 -9.91005 -9.90836 -9.90772 -9.90743 -9.90566 -9.90550 -9.89878 -9.88759 -9.88341 -9.87854 -9.87674 -9.87626 -9.87534 -9.87035 -9.86007 -0.98430 -0.90777 -0.85347 -0.81662 -0.76879 -0.72897 -0.71185 -0.70158 -0.67898 -0.67394 -0.65257 -0.60711 -0.60331 -0.59581 -0.59413 -0.58101 -0.56211 -0.53457 -0.52602 -0.49939 -0.49124 -0.48413 -0.48057 -0.47119 -0.45597 -0.42731 -0.42155 -0.40704 -0.39853 -0.39678 -0.39368 -0.38712 -0.37944 -0.37711 -0.37542 -0.37046 -0.36499 -0.35667 -0.34981 -0.34535 -0.34272 -0.33414 -0.33249 -0.32944 -0.32862 -0.32109 -0.31804 -0.31330 -0.30648 -0.30314 -0.30139 -0.29541 -0.28000 -0.27977 -0.27462 -0.27269 -0.27114 -0.26713 -0.26201 -0.25175 -0.23766 -0.22763 -0.21147 -0.18357 -0.16151 -0.06372 -0.03705 0.02368 0.04852 0.05678 0.07796 0.08900 0.09296 0.09517 0.09596 0.09875 0.10309 0.11111 0.11171 0.11730 0.12209 0.12455 0.12954 0.13598 0.14122 0.14420 0.14931 0.15385 0.15480 0.15758 0.15908 0.16408 0.16424 0.17025 0.17233 0.17329 0.17809 0.18409 0.18675 0.18955 0.19290 0.19728 0.20030 0.20256 0.20367 0.20750 0.21515 0.21717 0.22042 0.22508 0.22791 0.23549 0.23738 0.24397 0.25072 0.25456 0.25893 0.26446 0.26715 0.27207 0.27747 0.28382 0.28763 0.29320 0.30149 0.30359 0.30596 0.30826 0.31225 0.31689 0.32318 0.33130 0.33675 0.34568 0.35292 0.35404 0.35538 0.35612 0.36109 0.36333 0.36951 0.37457 0.38081 0.38476 0.38824 0.39331 0.39475 0.40220 0.40684 0.41627 0.41940 0.42035 0.42780 0.43268 0.43910 0.44835 0.45405 0.46014 0.46464 0.46787 0.47617 0.47772 0.48986 0.49546 0.49576 0.50258 0.50596 0.52025 0.53060 0.53658 0.54432 0.55109 0.56102 0.58881 0.62652 0.62984 0.63706 0.65008 0.65570 0.66469 0.69541 0.72108 0.73567 0.74949 0.75183 0.77296 0.78262 0.79797 0.80653 0.84308 0.84697 0.86747 0.87365 0.88108 0.89706 0.90091 0.91549 0.93144 0.94106 0.95017 0.95187 0.95953 0.96951 0.97872 0.99183 0.99294 1.00943 1.01931 1.03513 1.04031 1.04848 1.05504 1.06355 1.06880 1.07255 1.07971 1.08859 1.09870 1.12394 1.12763 1.13152 1.13986 1.14318 1.14725 1.15408 1.17867 1.19051 1.20665 1.21568 1.22179 1.22891 1.24904 1.27656 1.28321 1.29948 1.30725 1.31974 1.34074 1.36254 1.37198 1.39904 1.40942 1.44132 1.47231 1.48282 1.59444 1.72025 1.79868 22.27996 22.47906 22.49071 22.51650 22.54447 22.57411 22.58524 22.60469 22.63959 22.64619 22.65766 22.66176 22.67461 22.67615 22.69049 22.70116 22.71124 22.71640 22.78041 31.47958 31.54801 41.54898 41.58181 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 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.306108 -0.275920 -0.357857 -0.685027 0.011080 -0.495175 -0.414418 -0.016378 -0.027347 -0.397710 -0.710356 -0.714811 -0.696859 -0.718952 0.027326 -0.712199 0.173074 0.222341 -0.336727 -0.329895 -0.407491 -0.400660 0.500025 0.180317 0.217628 0.191605 0.193325 0.186065 0.182371 0.211993 0.246349 0.205209 0.232633 0.203042 0.213522 0.221483 0.204877 0.214737 0.214910 0.191344 0.195552 0.247805 0.204457 0.208547 0.211904 0.219029 0.212984 0.243249 0.223211 0.264959 0.266297 0.220588 0.219152 0.310327 0.310570 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 N N C C C C C C C C C C C C C C C C C C C -0.306108 -0.275920 -0.111507 -0.064130 0.191396 -0.085942 -0.035027 0.165993 0.184646 0.040132 -0.072309 -0.080286 -0.062158 -0.094043 0.246355 -0.032755 0.173074 0.222341 -0.071769 -0.063598 -0.186903 -0.181508 0.500025 0.00000 1.45847915e+00 -3.01913787e-01 -7.29165466e-01 3.27430283e+02 1.58608363e+00 2.31280334e+02 -3.00508959e+01 3.02025734e+00 1.67869538e+02 -9.7288 -3.7482 0.0003 0.0005 0.0007 4.6238 6.6671 16.9842 20.0474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.2520 15.5074 18.8234 20.2293 34.1665 53.1834 59.8048 70.5452 83.7416 99.0538 110.3750 118.2669 145.3143 181.2637 182.2428 198.6710 206.4847 219.0973 224.8383 230.2195 242.8358 255.1776 270.9041 283.0167 295.7492 312.3205 340.8269 357.5733 365.0702 380.6276 403.1891 403.5956 407.3496 409.0505 412.0086 414.8774 438.2055 443.6359 505.9171 512.5872 535.5784 605.5268 612.2078 633.9050 676.3818 698.5648 754.2273 775.9789 778.4508 813.1202 821.5821 823.7486 834.8385 841.9659 842.7789 867.4304 901.0684 912.0379 915.1766 916.7513 932.2628 946.7120 955.1083 958.3018 973.2440 978.9485 982.7684 997.0268 1016.4045 1024.3100 1048.7489 1056.4367 1063.8813 1096.7226 1103.8600 1122.6047 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