Gaussian 09 GINC-KIMIK2077 CBGUSER 000160263 EM64L-G09RevD.01 4-Sep-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 272.2160999999998 0 1 AuxInfo=1/0/N:15,8,21,22,9,19,20,12,14,5,7,10,13,16,11,18,17,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:44O1NNCCC3CCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s2s9;s6;s7;s2;s11s13;s8;s11;s1s3s12;s3s16;s16;s18;s19;s20s21;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26437.inp" -scrdir="/scratch/" chk=000160263.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 000160263 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 18 19 19 20 20 21 21 22 17 6 10 13 17 18 40 5 6 7 8 9 23 24 11 12 25 26 15 27 28 10 29 30 31 32 14 16 17 33 34 14 35 36 37 38 39 18 19 20 21 41 22 42 22 43 44 1.2333 1.3851 1.4511 1.3675 1.3819 1.4092 1.0167 1.5637 1.5208 1.5582 1.5433 1.5249 1.096 1.0989 1.392 1.5273 1.0962 1.0978 1.5107 1.0917 1.098 1.5186 1.096 1.0952 1.0965 1.0955 1.4254 1.4551 1.5251 1.0904 1.0999 1.3712 1.0817 1.0817 1.0923 1.0925 1.0974 1.4083 1.4042 1.4002 1.395 1.0881 1.3945 1.0875 1.3926 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 6 10 17 17 18 5 5 5 6 6 7 4 4 4 9 9 23 2 2 4 4 4 4 12 12 25 4 4 4 15 15 27 5 5 5 10 10 29 2 2 2 9 9 31 6 6 14 7 7 7 17 17 33 2 2 14 11 11 13 8 8 8 37 37 38 11 11 18 1 1 3 3 3 16 16 16 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 13 13 18 40 40 6 7 8 7 8 8 9 23 24 23 24 24 4 11 11 12 25 26 25 26 26 15 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 14 16 16 17 33 34 33 34 34 14 35 35 13 36 36 37 38 39 38 39 39 18 19 19 3 12 12 16 20 20 21 41 41 22 42 42 22 43 43 21 44 44 125.7914 110.9914 123.1252 126.4654 116.9665 116.4367 109.8472 108.3543 105.4207 109.8237 112.0076 111.2386 112.9318 111.3268 110.3375 106.726 108.1887 107.0734 120.7784 105.934 133.2431 116.7637 110.1414 109.0083 108.2816 107.5469 104.3581 110.8231 112.3865 110.4939 107.7621 109.4317 105.7678 109.9257 110.1128 110.6616 109.5232 110.1239 106.4327 113.285 106.1824 108.1196 110.3485 110.3109 108.3994 107.8501 127.2686 124.8806 114.3421 112.9719 107.4238 112.9419 104.0619 103.9466 107.5508 121.3868 131.0577 107.6698 126.9767 125.3527 113.6318 113.8186 108.3279 109.4832 105.5873 105.316 121.9702 117.7148 119.1559 122.0107 120.5279 117.0586 122.8294 117.3225 119.7655 120.5071 120.6639 118.788 120.295 120.5783 119.0835 120.0171 119.9578 119.9873 120.0627 119.9535 119.9837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 6 6 6 13 13 13 6 6 10 10 18 18 40 40 17 17 40 40 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 23 23 23 24 24 24 2 2 4 4 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 16 16 6 6 14 14 7 7 33 33 34 34 2 2 35 35 11 11 19 19 11 11 18 18 3 3 16 16 16 16 41 41 18 18 42 42 19 19 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 10 10 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 11 4 11 9 31 32 9 31 32 14 35 14 35 1 12 1 12 16 20 16 20 9 23 24 9 23 24 9 23 24 2 11 2 11 2 11 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 10 29 30 10 29 30 10 29 30 14 16 14 16 17 33 34 17 33 34 17 33 34 37 38 39 37 38 39 37 38 39 2 31 32 2 31 32 2 31 32 13 36 13 36 18 19 18 19 1 3 1 3 1 3 11 36 11 36 3 20 3 20 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -6.1773 175.9413 177.2364 -0.645 18.3925 -102.8773 140.9698 -165.4137 73.3165 -42.8365 0.474 179.7668 -176.2197 3.0731 -161.7837 25.4692 22.5519 -150.1952 50.5627 -132.7561 -133.7527 42.9285 -46.847 -166.8893 74.37 73.128 -46.9144 -165.655 -167.6998 72.2578 -46.4828 19.5935 -163.2036 -99.4836 77.7194 136.3888 -46.4083 175.4796 51.4802 -62.4559 -64.5307 171.4698 57.5338 60.0429 -63.9565 -177.8926 -59.2273 -179.8671 62.2481 -178.6572 60.7029 -57.1819 58.0088 -62.6311 179.4842 60.3053 -178.9441 -61.5528 -177.0466 -56.296 61.0953 -62.1219 58.6287 176.02 0.5563 -179.1626 -176.9447 3.3363 90.7888 -40.2412 -154.2829 -144.2677 84.7023 -29.3394 -32.0351 -163.0651 82.8932 -61.0209 65.2148 -178.0162 62.3251 -171.4393 -54.6702 176.8811 -56.8832 59.8858 -43.9356 74.9598 -165.2889 -165.0409 -46.1455 73.6058 78.2421 -162.8625 -43.1111 -0.2867 -179.975 179.4407 -0.2477 -94.6135 97.8029 85.7126 -81.8709 62.6458 -124.4934 -166.3096 6.5513 -54.2342 118.6266 -0.1076 179.5871 -179.3069 0.3878 13.6653 -162.9379 -178.9242 4.4726 166.9565 -10.6862 -0.9876 -178.6302 178.2715 0.6836 -4.941 177.4711 -2.0845 -179.8475 175.6018 -2.1612 1.8643 -178.2027 179.488 -0.5789 1.657 -178.276 179.4194 -0.5136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14384 LenP2D= 46853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.11D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00282 0.00416 0.00608 0.00679 0.00716 0.01033 0.01075 0.01404 0.01561 0.01778 0.01818 0.01932 0.02061 0.02072 0.02088 0.02114 0.02137 0.02164 0.02171 0.02182 0.02295 0.02342 0.02994 0.03128 0.03272 0.03439 0.03596 0.04425 0.04542 0.04756 0.04850 0.04916 0.05066 0.05257 0.05318 0.05465 0.05765 0.05785 0.06062 0.07264 0.07482 0.07907 0.07977 0.08284 0.08496 0.09009 0.09065 0.09314 0.09543 0.09907 0.11923 0.12655 0.12749 0.13646 0.14264 0.14943 0.15576 0.15968 0.15983 0.15999 0.16000 0.16001 0.16014 0.16094 0.16123 0.16196 0.18322 0.19806 0.21849 0.22055 0.22576 0.22718 0.23028 0.24005 0.24174 0.24505 0.24823 0.25011 0.26297 0.26690 0.27692 0.28708 0.29244 0.29683 0.30348 0.31395 0.32767 0.33734 0.33798 0.33876 0.33978 0.33992 0.34074 0.34140 0.34150 0.34206 0.34279 0.34373 0.34610 0.34753 0.34893 0.35036 0.35134 0.35272 0.35302 0.35395 0.35792 0.35820 0.36556 0.37062 0.39156 0.40336 0.40599 0.41652 0.42223 0.44542 0.44727 0.45210 0.45858 0.46515 0.46927 0.47889 0.50142 0.50863 0.86855 RFO step: Lambda=-2.74858055D-07. 1 2 0.00093229 0.00000073 0.00000062 0.00000048 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.39722 2.66422 2.78938 2.63233 2.63592 2.72278 1.93798 2.95940 2.89714 2.96733 2.96273 2.91467 2.08882 2.09737 2.67685 2.92366 2.09272 2.09051 2.91991 2.08739 2.09510 2.90137 2.08967 2.08866 2.09663 2.08864 2.72680 2.82197 2.89506 2.08300 2.09285 2.63581 2.05713 2.05758 2.08862 2.08832 2.08951 2.69987 2.68477 2.67571 2.66837 2.07062 2.66704 2.07058 2.67296 2.07047 2.07034 2.20094 1.92197 2.15461 2.19637 1.99703 2.06057 1.90666 1.87009 1.89584 1.94997 1.89758 1.94268 1.97429 1.90039 1.90593 1.91490 1.89929 1.86594 2.11570 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0.00610 0.37441 -1.73078 2.50722 -2.89195 1.28604 -0.75914 -0.00381 3.13971 -3.03814 0.10538 -2.86164 0.37307 0.01717 -3.03130 1.03390 -2.14407 -1.83626 1.26896 -0.79914 -2.93305 1.31870 1.31644 -0.81747 -2.84891 -2.86611 1.28317 -0.74827 0.29416 -2.84039 -1.77217 1.37646 2.36004 -0.77451 -3.12533 1.02498 -0.98993 -1.03755 3.11276 1.09784 1.08748 -1.04540 -3.06032 -1.04193 3.08603 1.09302 -3.11462 1.01335 -0.97967 1.01317 -1.14205 -3.13506 1.11552 -3.07335 -1.00459 -3.04181 -0.94749 1.12127 -1.00590 1.08842 -3.12600 -0.00595 3.10633 3.12937 -0.04155 1.50689 -0.71941 -2.76751 -2.65317 1.40372 -0.64438 -0.65272 -2.87902 1.35606 -1.08857 1.03466 3.11704 1.07477 -3.08519 -1.00281 3.07578 -1.08417 0.99820 -0.84142 1.25835 -2.94567 -2.95260 -0.85283 1.22633 1.28559 -2.89782 -0.81866 0.00376 3.12792 -3.11204 0.01212 -1.51099 1.76183 1.59796 -1.41241 1.03840 -2.19693 -3.01898 0.02888 -1.00496 2.04290 -0.00001 -3.12399 3.13939 0.01541 0.09923 -3.00534 3.11306 0.00849 3.00952 -0.11570 -0.00572 -3.13095 -3.10625 0.04364 -0.00126 -3.13455 -0.00432 -3.13784 3.12059 -0.01293 -0.00897 3.13977 3.12415 -0.01029 0.01171 -3.13706 -3.13798 -0.00357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000021 0.005566 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.633218e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 18 19 19 20 20 21 21 22 17 6 10 13 17 18 40 5 6 7 8 9 23 24 11 12 25 26 15 27 28 10 29 30 31 32 14 16 17 33 34 14 35 36 37 38 39 18 19 20 21 41 22 42 22 43 44 1.2686 1.4098 1.4761 1.393 1.3949 1.4408 1.0255 1.566 1.5331 1.5702 1.5678 1.5424 1.1054 1.1099 1.4165 1.5471 1.1074 1.1062 1.5451 1.1046 1.1087 1.5353 1.1058 1.1053 1.1095 1.1053 1.443 1.4933 1.532 1.1023 1.1075 1.3948 1.0886 1.0888 1.1052 1.1051 1.1057 1.4287 1.4207 1.4159 1.412 1.0957 1.4113 1.0957 1.4145 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 6 6 10 17 17 18 5 5 5 6 6 7 4 4 4 9 9 23 2 2 4 4 4 4 12 12 25 4 4 4 15 15 27 5 5 5 10 10 29 2 2 2 9 9 31 6 6 14 7 7 7 17 17 33 2 2 14 11 11 13 8 8 8 37 37 38 11 11 18 1 1 3 3 3 16 16 16 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 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107.2931 121.4877 120.4197 117.6815 120.9386 121.5408 117.2949 120.1796 119.0177 120.7699 121.6642 118.2078 120.1211 120.4779 118.7446 120.7757 119.8868 119.9267 120.1849 119.5153 120.0521 120.4313 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 13 13 6 6 6 13 13 13 6 6 10 10 18 18 40 40 17 17 40 40 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 23 23 23 24 24 24 2 2 4 4 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 16 16 6 6 14 14 7 7 33 33 34 34 2 2 35 35 11 11 19 19 11 11 18 18 3 3 16 16 16 16 41 41 18 18 42 42 19 19 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 10 10 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 11 4 11 9 31 32 9 31 32 14 35 14 35 1 12 1 12 16 20 16 20 9 23 24 9 23 24 9 23 24 2 11 2 11 2 11 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 10 29 30 10 29 30 10 29 30 14 16 14 16 17 33 34 17 33 34 17 33 34 37 38 39 37 38 39 37 38 39 2 31 32 2 31 32 2 31 32 13 36 13 36 18 19 18 19 1 3 1 3 1 3 11 36 11 36 3 20 3 20 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -5.8085 173.9809 -179.4126 0.3767 21.5907 -99.0145 143.808 -165.611 73.7838 -43.3937 -0.1963 179.8792 -174.0038 6.0717 -163.8601 21.5165 1.0118 -173.6116 59.102 -122.9647 -105.2762 72.6571 -45.7654 -168.022 75.5757 75.4337 -46.8228 -163.2251 -164.2172 73.5262 -42.8761 16.8885 -162.8386 -101.4882 78.7847 135.278 -44.4491 -179.0286 58.7565 -56.6811 -59.4092 178.3758 62.9383 62.3466 -59.8684 -175.3059 -59.7196 176.8132 62.6126 -178.4994 58.0334 -56.1673 58.0165 -65.4507 -179.6513 63.9121 -176.0924 -57.5574 -174.2966 -54.3011 64.2339 -57.6433 62.3522 -179.1128 -0.4048 177.9615 179.3518 -2.2819 86.32 -41.255 -158.592 -152.0306 80.3944 -36.9426 -37.4175 -164.9925 77.6705 -62.3821 59.2868 178.5875 61.5496 -176.7814 -57.4807 176.2077 -62.1233 57.1774 -48.287 72.0163 -168.8615 -169.2438 -48.9405 70.1817 73.575 -166.1217 -46.9995 0.2942 179.2591 -178.2682 0.6968 -86.6884 100.8415 91.4921 -80.978 59.4309 -125.9802 -173.0163 1.5726 -57.6436 116.9453 -0.0625 -179.0173 179.8521 0.8973 5.7292 -172.1674 178.3977 0.5011 172.4146 -6.6327 -0.3359 -179.3831 -178.0003 2.4748 -0.0795 -179.6044 -0.2541 -179.7888 178.7752 -0.7594 -0.5211 179.9014 178.9941 -0.5834 0.6846 -179.7394 -179.7819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:15,8,21,22,9,19,20,12,14,5,7,10,13,16,11,18,17,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:44O1NNCCC3CCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s2s9;s6;s7;s2;s11s13;s8;s11;s1s3s12;s3s16;s16;s18;s19;s20s21;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517424 0.000000 2.288519 4.539591 0.000000 4.164222 2.527339 4.133688 0.000000 5.240109 2.811058 5.596631 1.563706 0.000000 3.987196 1.385138 3.639858 1.520825 2.524459 0.000000 3.072655 3.427307 3.624512 1.558153 2.531300 2.519522 0.000000 5.185166 3.716665 4.627477 1.543263 2.471882 2.540389 2.559624 0.000000 5.186334 2.480758 5.949239 2.574634 1.524919 2.902060 3.157291 3.855407 0.000000 5.287341 1.451103 5.756655 3.017777 2.491993 2.524940 3.856173 4.286486 1.518621 0.000000 4.017218 2.216952 2.957210 2.674171 3.883211 1.391988 3.400268 3.223988 4.255411 3.628129 0.000000 2.399565 4.245533 2.480521 2.627537 3.949211 3.139350 1.527342 3.136511 4.588428 5.026659 3.414293 0.000000 4.847937 1.367507 4.580073 3.702658 4.166131 2.268431 4.494617 4.725934 3.765956 2.478831 2.258052 4.991712 0.000000 4.573698 2.209370 3.695527 3.783131 4.685063 2.277271 4.500590 4.516211 4.655540 3.603115 1.425448 4.597501 1.371244 0.000000 5.887090 4.937533 5.631029 2.514265 2.884199 3.871235 2.987451 1.510725 4.369046 5.205162 4.679652 3.646713 6.081730 5.977515 0.000000 4.232681 3.638679 2.474055 3.316095 4.759431 2.551114 3.801849 3.315824 5.421484 5.002920 1.455136 3.288108 3.660660 2.553759 4.680787 0.000000 1.233296 4.180776 1.381860 3.476442 4.799377 3.328284 2.564971 4.245493 5.067548 5.147492 3.201800 1.525130 4.555570 4.044086 5.042188 3.150944 0.000000 3.589465 4.553794 1.409162 4.047576 5.584592 3.483060 3.993006 4.137075 6.179290 5.891291 2.504185 2.972587 4.540596 3.417898 5.279032 1.408329 2.491975 0.000000 5.615129 4.478216 3.737478 4.084501 5.398531 3.443193 4.843778 3.603284 6.242542 5.785757 2.447431 4.409462 4.443935 3.323823 4.928626 1.404238 4.490559 2.425331 0.000000 4.647939 5.898791 2.399521 5.262929 6.816658 4.801620 5.179530 5.061651 7.524130 7.252983 3.758921 3.988715 5.804096 4.573889 6.073567 2.429402 3.593699 1.400223 2.789247 0.000000 6.329886 5.841898 4.206501 5.261198 6.635583 4.763242 5.824968 4.593054 7.556599 7.162662 3.728263 5.112914 5.747565 4.530942 5.717782 2.430389 5.165247 2.798744 1.395003 2.414459 0.000000 5.927273 6.440286 3.687256 5.766262 7.264000 5.319535 5.974637 5.244044 8.122083 7.801382 4.236772 4.945145 6.319581 5.039715 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0.000000 4.292574 3.737467 2.487350 3.430751 4.878871 2.649658 3.919574 3.359444 5.520387 5.135096 1.493323 3.357143 3.710084 2.557869 4.724636 0.000000 1.268555 4.136599 1.394870 3.448345 4.735343 3.278599 2.573411 4.257160 4.960720 5.125123 3.198880 1.532001 4.551045 4.068746 5.169172 3.197701 0.000000 3.653220 4.621362 1.440834 4.112866 5.646799 3.540025 4.052835 4.171872 6.213202 5.986726 2.549503 2.984809 4.597096 3.464912 5.321971 1.428709 2.524946 0.000000 5.690013 4.653598 3.765659 4.255695 5.604266 3.608365 4.979050 3.692143 6.432864 5.998341 2.529212 4.483599 4.550200 3.362985 4.942845 1.420719 4.547129 2.438352 0.000000 4.709592 6.001192 2.461722 5.308484 6.869188 4.876699 5.175911 5.074118 7.558044 7.372748 3.843732 3.927176 5.917753 4.687239 6.029723 2.473033 3.606245 1.415924 2.813416 0.000000 6.421893 6.025744 4.266668 5.419028 6.832333 4.926600 5.929073 4.686421 7.737969 7.380924 3.832249 5.160603 5.882012 4.614449 5.695971 2.473556 5.228275 2.826391 1.412041 2.441222 0.000000 6.012822 6.599866 3.760707 5.872619 7.394927 5.451486 6.018877 5.302470 8.237460 7.984995 4.349357 4.933234 6.465596 5.162781 6.206855 2.862702 4.849409 2.454356 2.446432 1.411338 1.414469 0.000000 5.465789 3.879817 6.099919 2.189717 1.105356 3.471470 2.625709 2.880630 2.179685 3.475656 4.808849 4.124510 5.262723 5.734506 2.862556 5.610118 5.123765 6.234964 6.317502 7.372391 7.440130 7.918595 0.000000 6.064746 3.078605 6.240508 2.197192 1.109881 2.893735 3.477484 2.633820 2.171478 2.721947 4.152252 4.806906 4.336704 4.871197 3.180673 5.124380 5.579089 6.103173 5.604014 7.276133 6.860369 7.613294 1.779707 0.000000 3.913938 4.419891 4.574417 2.176260 2.702949 3.500525 1.107417 2.795167 3.562915 4.640081 4.460169 2.170334 5.615144 5.655747 2.751631 4.793961 3.460546 4.902018 5.705142 5.876904 6.561032 6.643172 2.337531 3.624269 0.000000 2.654858 3.388866 3.878770 2.207007 2.722246 2.842936 1.106248 3.546197 2.808158 3.631860 3.826450 2.151441 4.479585 4.707488 4.131801 4.516460 2.625732 4.576006 5.714529 5.791019 6.726867 6.764592 2.862822 3.795151 1.773151 0.000000 4.982582 4.099866 4.000563 2.198806 3.508553 2.736882 2.871367 1.104600 4.752608 4.998162 2.881263 2.902137 4.841790 4.283912 2.167253 2.595502 3.870224 3.302913 2.842112 4.051470 3.685536 4.222347 3.876100 3.669326 3.219534 3.886500 0.000000 5.997717 3.666776 5.311665 2.173154 2.761981 2.688849 3.528556 1.108677 4.085255 4.237570 3.251573 4.194036 4.537419 4.353521 2.176266 3.584317 5.074817 4.675620 3.628604 5.567561 4.720815 5.595288 3.286388 2.401477 3.792044 4.357422 1.763283 0.000000 5.965000 3.414112 6.960773 3.549127 2.189565 3.954586 4.105595 4.722510 1.105808 2.163048 5.331248 5.581406 4.653513 5.665828 5.192847 6.583539 6.013080 7.310018 7.427754 8.644699 8.742316 9.291740 2.489262 2.529288 4.278381 3.702016 5.649128 4.787047 0.000000 4.231829 2.842746 5.486536 2.834013 2.191320 3.161978 2.852439 4.326093 1.105272 2.176782 4.459240 4.180302 4.072399 4.895288 4.966265 5.625774 4.423899 6.075145 6.711255 7.422367 7.950264 8.265977 2.555120 3.096809 3.265376 2.136906 5.020345 4.718894 1.779669 0.000000 6.221954 2.117284 6.561603 3.616076 2.855450 3.146622 4.761622 4.586758 2.175490 1.109490 4.181020 5.932799 2.927065 4.070913 5.601197 5.594794 6.057532 6.624143 6.238424 7.964238 7.644628 8.414592 3.810229 2.612495 5.336875 4.578024 5.324770 4.226139 2.425817 3.082698 0.000000 5.296530 2.105991 6.098720 4.007397 3.483237 3.374165 4.647268 5.362344 2.193096 1.105260 4.331248 5.695688 2.722139 4.025398 6.421136 5.798665 5.478813 6.528777 6.757917 7.939261 8.127773 8.650226 4.337485 3.781808 5.357818 4.084894 5.956571 5.315740 2.585967 2.456432 1.789263 0.000000 3.346901 4.626737 2.591127 2.821272 4.282753 3.306968 2.208091 2.801207 5.165012 5.577236 3.331516 1.102275 5.306777 4.687880 3.409217 2.847311 2.195223 2.523283 3.733842 3.252056 4.262331 4.065744 4.471249 4.931784 2.668784 3.076980 2.186837 3.773819 6.158223 4.948598 6.267926 6.289625 0.000000 2.680829 5.283189 3.143685 3.543690 4.667274 4.218777 2.160444 4.012069 5.262240 5.960103 4.542162 1.107487 6.086480 5.724336 4.272269 4.363562 2.102199 3.775194 5.434082 4.479603 5.946549 5.538309 4.597168 5.577121 2.335203 2.578352 3.747116 5.077839 6.161886 4.710011 6.826339 6.490086 1.776368 0.000000 5.512507 2.166560 5.437865 4.698053 4.907093 3.323489 5.538209 5.706380 4.236133 2.788139 3.363793 6.044431 1.088586 2.262292 7.131204 4.739827 5.442205 5.581883 5.519933 6.878887 6.829145 7.423535 5.971934 4.990645 6.512498 5.261086 5.907412 5.471290 4.928224 4.520817 3.040324 2.614968 6.360434 7.033623 0.000000 5.149794 3.309612 3.952149 4.845359 5.797027 3.358840 5.560695 5.348280 5.762339 4.677741 2.259012 5.397524 2.222245 1.088826 6.886679 2.878982 4.639889 3.633727 3.468488 4.651353 4.526673 5.030429 6.808964 5.914954 6.614713 5.663707 5.019439 5.202991 6.722958 5.935543 5.016039 4.920807 5.343130 6.431516 2.755653 0.000000 5.662429 5.511619 5.514091 2.954271 3.544970 4.340286 2.860079 2.212021 4.941472 5.867785 5.044304 3.331029 6.630838 6.420501 1.105249 4.965021 4.822442 5.269593 5.347037 5.901720 5.969591 6.234172 3.119268 3.913944 2.226629 3.860532 2.544390 3.111966 5.549322 5.056980 6.243773 6.811865 3.004407 3.537127 7.622016 7.297731 0.000000 6.585408 5.197964 6.545226 2.934336 2.791579 4.314499 3.523075 2.214516 4.291200 5.228019 5.275053 4.513931 6.416179 6.476409 1.105094 5.561827 5.847745 6.241027 5.818926 7.050290 6.676965 7.255616 2.320687 2.738863 2.993922 4.336105 3.105889 2.560178 4.650831 4.749696 5.327280 6.253441 4.314710 4.937124 7.291874 7.436617 1.787206 0.000000 6.917501 5.857590 6.311342 3.579145 4.080890 4.703710 4.147387 2.183917 5.615813 6.277008 5.227646 4.582735 6.849670 6.549291 1.105723 5.048762 5.927700 5.682558 4.965029 6.184238 5.530108 6.123883 3.891319 3.961585 3.786333 5.180642 2.484512 2.491677 6.165278 6.033785 6.372395 7.336466 3.969129 5.025925 7.831791 7.348134 1.779423 1.780538 0.000000 2.475932 4.890231 1.025533 4.962700 6.314365 4.237593 4.488673 5.593481 6.415527 6.138574 3.473895 3.407289 4.700675 3.844120 6.729142 3.148146 2.044559 2.125547 4.379769 2.914912 4.817744 4.224610 6.900402 6.994753 5.441262 4.521772 4.970516 6.188586 7.500726 5.973920 6.995961 6.341971 3.605693 3.944147 5.464018 3.916519 6.519192 7.507000 7.319769 0.000000 6.371218 4.504918 4.647008 4.300791 5.438173 3.618394 5.322303 3.640822 6.286677 5.749424 2.717005 5.122227 4.395843 3.370781 4.916823 2.165799 5.284981 3.427605 1.095725 3.909059 2.178840 3.440595 6.214954 5.228060 6.009987 6.050170 3.028108 3.249163 7.199328 6.737385 5.797191 6.565894 4.424909 6.127281 5.298362 3.531696 5.527955 5.664106 4.875135 5.250443 0.000000 4.719041 6.758932 2.659097 6.014299 7.572351 5.663980 5.622217 5.880886 8.198976 8.094832 4.712609 4.206091 6.686981 5.504701 6.715142 3.455070 3.758110 2.167392 3.908911 1.095702 3.441107 2.185169 7.997114 8.084495 6.271086 6.154787 4.881139 6.487000 9.288306 7.934404 8.774714 8.589557 3.660944 4.522071 7.614956 5.440536 6.429197 7.741202 6.904249 2.918237 5.004534 0.000000 7.505918 6.806291 5.362275 6.199543 7.525572 5.749894 6.831854 5.289525 8.504610 8.118021 4.702353 6.147133 6.636145 5.397626 6.188252 3.460399 6.304616 3.922013 2.176688 3.436691 1.095647 2.181645 8.121932 7.421356 7.394618 7.676505 4.345754 5.165935 9.462073 8.810162 8.262559 8.907267 5.199334 6.916758 7.539576 5.250003 6.553845 7.141560 5.846130 5.895566 2.508550 4.352579 0.000000 6.873722 7.695361 4.637354 6.893977 8.417467 6.537939 6.967598 6.238022 9.300708 9.077939 5.444172 5.802304 7.540951 6.219491 7.006343 3.958274 5.737737 3.446049 3.442236 2.177346 2.184225 1.095579 8.888700 8.628659 7.521068 7.732691 5.140554 6.537107 10.350627 9.311062 9.501092 9.743006 4.908083 6.280969 8.481145 6.012071 6.975798 8.082047 6.816830 5.019360 4.350403 2.520665 2.520271 0.000000 0.4261300 0.2417398 0.2377483 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14337 LenP2D= 46573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.88D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.259095379982 -920.285589528842 -0.026494148860 -920.563723293563 -0.278133764721 -918.893916280400 1.669807013162 -920.504394781335 -1.610478500935 -920.703447111658 -0.199052330323 -920.709290405483 -0.005843293825 -920.710008757860 -0.000718352377 -920.710301688608 -0.000292930748 -920.710306320280 -0.000004631672 -920.710148699202 0.000157621078 -920.710152029088 -0.000003329887 -920.710150004840 0.000002024248 -920.710152945106 -0.000002940265 -920.710152994420 -0.000000049314 -920.710152995640 -0.000000001220 -920.710152995726 -0.000000000086 -920.710152995746 -0.000000000020 -920.710152995749 -0.000000000003 -920.710152996 19 9.173795756060e+02 -5.934333704371e+03 2.200208847318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 2.60169238e-01 -1.87665148e-02 1.19350221e+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 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 0.018700089 0.000527678 -0.043535529 0.015769074 -0.011238084 -0.005269144 -0.006112479 0.003436540 -0.002405766 0.004474718 0.001820475 0.002806615 0.003492124 0.001838265 -0.008667514 0.008140128 -0.007715634 0.005188324 0.006288120 0.001618971 -0.002094862 -0.001735700 -0.000035154 -0.005311887 -0.001492656 0.000616658 -0.002036928 0.008978577 0.008085139 -0.000077357 0.004040631 -0.009055502 -0.001526075 -0.002011396 -0.002963516 -0.000200793 0.009940710 0.014433532 -0.004935899 -0.021856483 0.009212463 -0.000711959 -0.006057107 -0.013907986 0.020695451 -0.001913535 0.008585299 0.001964731 -0.007658924 -0.006061156 0.032656783 -0.009010780 -0.003594277 -0.000859337 -0.004470334 -0.000400357 0.004839136 -0.009017913 -0.006930287 0.001134293 -0.002640613 0.003481830 0.013956504 -0.012534372 -0.001894781 -0.002294530 -0.002827317 -0.006385733 0.001828273 -0.001939599 0.002309024 0.006509127 0.003232323 -0.004506270 0.005252491 0.001873370 0.002851669 -0.005462408 -0.007956411 0.002507267 -0.003371093 0.001946204 0.005927029 0.002449012 0.006116907 0.001578419 0.001529604 -0.001294663 -0.003233000 -0.006117473 0.008519585 0.003291411 0.005775394 0.004056476 0.004290783 -0.004056266 -0.004421497 0.003929260 0.007541564 0.000833154 -0.003649087 -0.005698676 0.002043332 0.003776589 -0.001647228 -0.005183464 0.001540393 -0.000714248 0.000849335 -0.003730709 -0.006319821 0.006780812 -0.000218216 -0.000770544 -0.003284229 -0.003919226 0.006045839 0.002156786 0.005251921 -0.007775931 0.005922952 0.002105934 0.000592890 -0.001390940 -0.003452048 -0.005528504 -0.002703644 0.000950738 0.006115786 -0.006641350 -0.001076264 0.000507957 0.043535529 0.007773844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.731551481001 -920.731575325487 -0.000023844486 -920.731574947774 0.000000377713 -920.731575441754 -0.000000493980 -920.731575494588 -0.000000052834 -920.731575502422 -0.000000007833 -920.731575503499 -0.000000001077 -920.731575503515 -0.000000000015 -920.731575503579 -0.000000000065 -920.731575504 9 9.159997924762e+02 -5.888471774732e+03 2.178125322178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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 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 -18.718685 -14.038544 -14.017916 -9.989706 -9.948434 -9.940711 -9.920976 -9.920540 -9.919950 -9.912046 -9.911102 -9.910385 -9.909372 -9.907268 -9.904209 -9.897708 -9.895610 -9.891336 -9.890135 -9.888666 -9.882128 -9.879474 -0.932406 -0.895214 -0.844085 -0.773294 -0.758444 -0.742383 -0.698784 -0.685706 -0.673871 -0.669562 -0.655937 -0.627786 -0.597919 -0.577445 -0.562432 -0.554694 -0.538900 -0.522774 -0.505408 -0.494791 -0.484902 -0.461651 -0.445922 -0.433159 -0.424350 -0.419338 -0.416376 -0.403808 -0.396418 -0.390085 -0.388214 -0.384829 -0.377120 -0.373101 -0.356950 -0.351068 -0.342050 -0.338709 -0.334295 -0.324543 -0.322596 -0.319583 -0.316573 -0.312191 -0.306428 -0.304237 -0.299402 -0.289666 -0.280465 -0.270306 -0.266726 -0.239256 -0.224613 -0.203029 -0.197353 -0.189127 -0.173991 -0.047733 -0.044717 -0.010501 0.003489 0.037986 0.073091 0.076184 0.078284 0.089075 0.089553 0.098836 0.103433 0.107421 0.110496 0.119136 0.123855 0.127642 0.131107 0.133261 0.136289 0.143835 0.145923 0.150520 0.153197 0.158871 0.163959 0.167402 0.170134 0.174180 0.180843 0.184282 0.191726 0.200517 0.200782 0.205687 0.206757 0.211753 0.215561 0.227082 0.232354 0.233027 0.241388 0.246080 0.259308 0.262346 0.270021 0.271306 0.274737 0.282960 0.283631 0.295361 0.295837 0.300545 0.307356 0.314934 0.318798 0.328360 0.333369 0.338816 0.345776 0.350826 0.355305 0.363634 0.366226 0.372024 0.377577 0.381464 0.392651 0.398103 0.401484 0.401820 0.413733 0.414069 0.422067 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31.555795 41.586523 29.117511 22.045340 22.044280 15.957906 15.955406 15.958242 15.953348 15.955135 15.958990 15.955601 15.954411 15.955751 15.955547 15.954191 15.956910 15.956885 15.955479 15.956745 15.953334 15.957193 15.957074 15.954376 2.443152 1.805527 2.032042 1.601987 1.343217 1.486099 1.562869 1.499035 1.582075 1.602190 1.588085 1.617074 1.510873 1.468204 1.469739 1.523058 1.443901 1.439602 1.411263 1.449175 1.212450 1.432680 1.205748 1.115741 1.363557 1.268765 1.238166 1.131600 1.111423 1.264467 1.330527 1.203601 1.316653 1.129798 1.273547 1.261554 1.613477 1.471415 1.220637 1.292231 1.262301 1.368897 1.319633 1.334685 1.412480 1.371424 1.233815 1.267733 1.430902 1.288705 1.371278 1.420647 1.263774 1.858311 1.465625 2.316164 1.306663 1.482113 1.457053 2.040884 1.724156 1.492095 1.358668 1.242328 1.168610 1.374638 1.515051 1.082668 1.294970 1.137248 1.217020 1.259988 1.263266 1.224677 1.089538 1.140346 1.190937 1.312513 1.219984 1.197108 1.218046 1.199025 1.287183 1.220507 1.263543 1.313771 1.773018 1.218074 1.507751 1.308873 1.227817 1.257307 1.319167 1.435663 1.233407 1.553972 1.443043 1.449037 1.303518 1.626480 1.673161 1.396088 1.419154 1.667869 1.398353 1.490764 1.899279 1.469841 1.578683 1.467484 1.672574 1.575015 1.602428 1.685514 1.885052 1.985338 1.459463 1.829008 1.798214 1.636502 1.653681 1.749710 1.877904 1.836403 1.952974 1.950332 2.171417 2.022286 2.071365 2.020190 1.962413 1.991703 2.041612 2.052268 2.427426 2.356711 1.913063 2.285091 2.215416 2.090533 2.014529 2.290726 2.141559 2.673205 2.429803 2.269502 2.139985 2.175483 2.219657 2.161343 1.827882 1.981040 2.269133 2.395120 2.483853 2.115377 2.726400 2.257336 2.151730 2.418125 2.676912 2.525529 2.145326 2.158244 2.293716 2.309091 2.159890 2.220305 2.435972 2.232853 2.395702 2.590247 2.714282 2.640050 2.814759 2.789357 2.664772 2.907954 2.839357 2.901700 2.933989 2.993255 2.831871 2.843855 2.930155 2.825502 2.957919 2.865045 2.964799 2.799458 2.803257 2.592081 2.966721 2.669772 2.644045 2.770052 2.738564 2.750519 2.835752 2.708437 2.692338 2.711444 2.600684 2.819755 2.927495 2.892151 2.874327 3.093102 2.771948 2.868590 3.093942 3.003414 2.864325 2.888012 2.988145 3.185915 3.063380 3.900989 4.018339 5.188951 57.410561 57.405275 57.402407 57.408237 57.409715 57.409299 57.407165 57.406876 57.402779 57.400618 57.391604 57.382464 57.390156 57.401299 57.394776 57.394172 57.396254 57.381816 57.399114 80.072830 80.072999 105.843282 9.159997924762D+02 PT7984.600S Mon Sep 4 11:21:49 2017 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 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 -0.215968 -0.146429 -0.420435 0.397988 -0.534484 0.249114 -0.506340 -0.479561 -0.471305 -0.400050 0.064188 -0.541900 -0.246125 -0.431783 -0.777775 0.199776 0.079624 0.259011 -0.390502 -0.439590 -0.264480 -0.233197 0.231437 0.217142 0.217416 0.253596 0.239269 0.213893 0.213080 0.233569 0.225354 0.232571 0.254441 0.232067 0.247338 0.261355 0.233339 0.240345 0.222791 0.311227 0.256834 0.247414 0.232831 0.232913 0.00000 -9.94071 -9.92098 -9.92054 -9.91995 -9.91205 -9.91110 -9.91038 -9.90937 -9.90727 -9.90421 -9.89771 -9.89561 -9.89134 -9.89014 -9.88867 -9.88213 -9.87947 -0.93241 -0.89521 -0.84409 -0.77329 -0.75844 -0.74238 -0.69878 -0.68571 -0.67387 -0.66956 -0.65594 -0.62779 -0.59792 -0.57744 -0.56243 -0.55469 -0.53890 -0.52277 -0.50541 -0.49479 -0.48490 -0.46165 -0.44592 -0.43316 -0.42435 -0.41934 -0.41638 -0.40381 -0.39642 -0.39009 -0.38821 -0.38483 -0.37712 -0.37310 -0.35695 -0.35107 -0.34205 -0.33871 -0.33429 -0.32454 -0.32260 -0.31958 -0.31657 -0.31219 -0.30643 -0.30424 -0.29940 -0.28967 -0.28047 -0.27031 -0.26673 -0.23926 -0.22461 -0.20303 -0.19735 -0.18913 -0.17399 -0.04773 -0.04472 -0.01050 0.00349 0.03799 0.07309 0.07618 0.07828 0.08907 0.08955 0.09884 0.10343 0.10742 0.11050 0.11914 0.12385 0.12764 0.13111 0.13326 0.13629 0.14383 0.14592 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1.23142 1.25175 1.27874 1.28792 1.30406 1.32820 1.37168 1.38379 1.41943 1.42709 1.44321 1.45895 1.50793 1.57588 1.58501 1.73682 22.33874 22.46736 22.47741 22.53143 22.53478 22.57239 22.58772 22.60552 22.61539 22.63906 22.66888 22.67252 22.68264 22.69463 22.70446 22.70977 22.75906 22.78459 22.81174 31.52926 31.55579 41.58652 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 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 -18.71868 -14.03854 -14.01792 -9.98971 -9.94843 -9.94071 -9.92098 -9.92054 -9.91995 -9.91205 -9.91110 -9.91038 -9.90937 -9.90727 -9.90421 -9.89771 -9.89561 -9.89134 -9.89014 -9.88867 -9.88213 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0.14152 1.17425 0.81419 0.71965 0.65285 0.91072 0.85093 0.91096 0.18207 0.06699 0.17040 1.17430 0.81426 0.73463 0.62580 0.76083 0.92255 0.95761 0.07191 0.11488 0.20972 1.17422 0.81391 0.73249 0.52842 0.88996 0.88785 0.86246 -0.12005 -0.06603 0.23450 1.17423 0.81412 0.72423 0.66098 0.89311 0.89417 0.90121 0.12616 0.18493 0.14760 1.17431 0.81425 0.75469 0.44973 0.90587 0.84653 0.86121 0.05831 0.11775 0.25404 1.17432 0.81407 0.74359 0.54306 0.91446 0.89524 0.82458 0.11595 0.13482 0.25661 1.17423 0.81433 0.72145 0.70659 0.91673 0.87980 0.91089 0.23446 0.16041 0.22735 1.17437 0.81369 0.75190 0.50068 0.89616 0.79331 0.90207 -0.08978 0.13171 -0.09252 1.17461 0.81400 0.79204 0.27791 0.79406 0.79248 0.86752 0.10869 0.17061 0.09166 1.17438 0.81385 0.75379 0.42155 0.90969 0.83711 0.81872 -0.05688 0.13723 0.02147 1.17440 0.81394 0.75314 0.56184 0.90654 0.79659 0.90481 0.07794 0.23666 0.15905 1.17439 0.81398 0.75143 0.56031 0.90208 0.79893 0.91198 0.10489 0.23009 0.12407 1.17441 0.81413 0.75361 0.53946 0.90265 0.78978 0.91307 0.03888 0.19045 0.13988 1.17441 0.81415 0.75395 0.54780 0.92230 0.79148 0.89141 0.14131 0.19048 0.00795 0.51553 0.26352 0.51339 0.27711 0.51619 0.27923 0.51269 0.24015 0.51723 0.25166 0.51372 0.28202 0.51267 0.27878 0.51352 0.25451 0.51402 0.26470 0.51515 0.25328 0.51450 0.24320 0.50776 0.26570 0.51365 0.24239 0.51412 0.22693 0.51250 0.26532 0.51337 0.25894 0.51044 0.26970 0.48816 0.19595 0.51460 0.23474 0.51365 0.23178 0.51583 0.25499 0.51565 0.25411 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 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 -0.258362 -0.181242 -0.427837 0.341198 -0.509269 0.268425 -0.471173 -0.452380 -0.453012 -0.386482 0.062256 -0.520744 -0.236701 -0.416706 -0.746245 0.218423 0.116413 0.169099 -0.384913 -0.372153 -0.256327 -0.235233 0.220959 0.209501 0.204575 0.247155 0.231115 0.204260 0.208549 0.231969 0.221286 0.231565 0.242304 0.226547 0.243959 0.258943 0.222182 0.227692 0.219861 0.315895 0.250667 0.254568 0.229175 0.230237 0.00000 2.60045403e-01 1.45607913e-01 1.34057396e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6610 0.3701 3.4074 3.4906 -108.6958 -127.2045 -141.4827 3.8515 2.6931 -4.4906 17.0985 -1.4102 -15.6884 3.8515 2.6931 -4.4906 -23.2855 27.8524 45.5354 6.0589 14.5249 -7.9889 -34.9288 30.3786 -15.4714 -7.5030 -3855.9956 -1756.0995 -1837.5609 107.2838 -14.2646 25.3872 32.4872 47.7584 0.4385 -997.2152 -912.4447 -602.3896 17.5795 4.8974 -9.6631 0 -920.7315755 5.991E-9 4.63E-5 12.7123414,-1.0484263,-11.6639151,2.8634943,2.0022693,-3.3386709 C01 [X(C19H22N2O1)] 0.2600454 0.1456079 1.340574 @ 0.000049507 0.000002333 -0.000102385 0.000026435 -0.000012212 0.000077886 0.000021546 0.000001638 0.000124998 -0.000011587 -0.000016520 -0.000017191 0.000007614 0.000013695 -0.000025122 -0.000086570 0.000091049 -0.000168086 0.000036889 -0.000020211 0.000000226 -0.000006697 -0.000010962 0.000020815 -0.000000116 -0.000048460 0.000054415 0.000008242 0.000038611 -0.000018311 0.000096717 -0.000208262 0.000144935 -0.000038329 0.000015255 -0.000070962 -0.000055611 0.000016993 0.000037009 0.000010128 0.000077815 -0.000099319 -0.000011519 0.000009382 0.000019423 -0.000010286 0.000089508 0.000032323 -0.000111415 -0.000021690 0.000164223 0.000039642 -0.000051240 -0.000140074 -0.000011702 0.000025177 0.000005563 -0.000004285 0.000013166 0.000013571 0.000006762 -0.000004025 -0.000045815 0.000017165 -0.000002776 0.000005142 0.000007744 0.000013328 0.000013259 -0.000001265 -0.000005487 0.000002642 -0.000008145 0.000017767 -0.000016300 -0.000007316 -0.000011216 0.000035296 -0.000003397 0.000006993 0.000006824 -0.000004421 0.000002416 0.000002657 -0.000010858 0.000005227 -0.000010229 0.000009775 0.000015729 0.000010618 -0.000014363 -0.000002040 -0.000017369 -0.000007238 -0.000032849 -0.000001603 0.000028834 -0.000003733 -0.000003242 0.000002755 0.000000128 0.000029901 0.000018480 -0.000013057 0.000008464 -0.000009106 -0.000020411 -0.000009713 0.000000961 0.000014111 0.000024943 -0.000017976 0.000010564 0.000003402 0.000006866 0.000006381 -0.000021162 0.000037143 -0.000008297 -0.000037423 -0.000003090 -0.000008211 -0.000012658 0.000006497 0.000002657 -0.000003240 -0.000011696 0.000001565 -0.000015220 0.000007284 0.000010170 -0.000003109 272.2160999999998 AuxInfo=1/0/N:15,8,21,22,9,19,20,12,14,5,7,10,13,16,11,18,17,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:44O1NNCCC3CCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s2s9;s6;s7;s2;s11s13;s8;s11;s1s3s12;s3s16;s16;s18;s19;s20s21;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000160263 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:15,8,21,22,9,19,20,12,14,5,7,10,13,16,11,18,17,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:44O1NNCCC3CCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s2s9;s6;s7;s2;s11s13;s8;s11;s1s3s12;s3s16;s16;s18;s19;s20s21;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6027.inp" -scrdir="/scratch/" chk=000160263-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 000160263 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000335 0.000085 0.046822 0.014595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.996319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.6150714028 264 616 264 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 272.2160999999998 AuxInfo=1/0/N:15,8,21,22,9,19,20,12,14,5,7,10,13,16,11,18,17,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:44O1NNCCC3CCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s2s9;s6;s7;s2;s11s13;s8;s11;s1s3s12;s3s16;s16;s18;s19;s20s21;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.407025 0.000000 2.318260 4.490374 0.000000 4.110886 2.564905 4.135172 0.000000 5.116693 2.820761 5.568221 1.566048 0.000000 3.903231 1.409843 3.600749 1.533100 2.526954 0.000000 3.085198 3.518044 3.658131 1.570244 2.523541 2.568704 0.000000 5.197794 3.722823 4.651014 1.567809 2.545329 2.520222 2.590905 0.000000 4.988932 2.474321 5.865247 2.593878 1.542379 2.899748 3.183414 3.926439 0.000000 5.179991 1.476075 5.734778 3.079182 2.515709 2.572739 3.969694 4.336993 1.535339 0.000000 4.009854 2.264789 2.935852 2.697843 3.906236 1.416529 3.469724 3.164849 4.278905 3.698969 0.000000 2.447345 4.292340 2.500513 2.655727 3.966299 3.158660 1.547134 3.197523 4.592838 5.105390 3.442758 0.000000 4.797005 1.392967 4.536959 3.749836 4.194925 2.297640 4.618508 4.703605 3.793780 2.527027 2.292135 5.059328 0.000000 4.584560 2.254999 3.674190 3.823967 4.716550 2.308391 4.614516 4.463465 4.690334 3.671656 1.442961 4.659110 1.394813 0.000000 6.053691 5.059823 5.734657 2.642593 3.100114 3.946270 3.141210 1.545148 4.616011 5.394696 4.680731 3.806462 6.163280 5.997529 0.000000 4.292574 3.737467 2.487350 3.430751 4.878871 2.649658 3.919573 3.359445 5.520387 5.135096 1.493323 3.357143 3.710083 2.557868 4.724637 0.000000 1.268556 4.136599 1.394870 3.448344 4.735342 3.278599 2.573411 4.257159 4.960719 5.125123 3.198880 1.532001 4.551045 4.068746 5.169172 3.197701 0.000000 3.653220 4.621362 1.440834 4.112866 5.646799 3.540025 4.052834 4.171872 6.213202 5.986727 2.549503 2.984809 4.597096 3.464911 5.321971 1.428709 2.524946 0.000000 5.690013 4.653598 3.765659 4.255694 5.604266 3.608364 4.979049 3.692143 6.432863 5.998341 2.529211 4.483599 4.550200 3.362985 4.942845 1.420719 4.547129 2.438352 0.000000 4.709592 6.001192 2.461723 5.308485 6.869188 4.876700 5.175911 5.074119 7.558044 7.372749 3.843733 3.927175 5.917753 4.687239 6.029724 2.473034 3.606245 1.415925 2.813416 0.000000 6.421893 6.025743 4.266668 5.419028 6.832333 4.926600 5.929072 4.686421 7.737968 7.380924 3.832249 5.160602 5.882012 4.614448 5.695971 2.473556 5.228275 2.826391 1.412041 2.441222 0.000000 6.012822 6.599866 3.760708 5.872619 7.394928 5.451487 6.018877 5.302471 8.237460 7.984996 4.349358 4.933234 6.465597 5.162782 6.206855 2.862702 4.849410 2.454357 2.446433 1.411338 1.414470 0.000000 5.465790 3.879818 6.099920 2.189718 1.105356 3.471471 2.625710 2.880630 2.179685 3.475656 4.808850 4.124511 5.262723 5.734507 2.862556 5.610119 5.123765 6.234965 6.317502 7.372392 7.440130 7.918596 0.000000 6.064747 3.078605 6.240508 2.197192 1.109881 2.893734 3.477483 2.633820 2.171479 2.721947 4.152252 4.806906 4.336703 4.871196 3.180673 5.124380 5.579088 6.103172 5.604013 7.276133 6.860368 7.613294 1.779708 0.000000 3.913939 4.419891 4.574417 2.176260 2.702950 3.500526 1.107418 2.795167 3.562915 4.640082 4.460170 2.170334 5.615144 5.655748 2.751631 4.793962 3.460545 4.902018 5.705142 5.876904 6.561031 6.643172 2.337531 3.624270 0.000000 2.654858 3.388867 3.878770 2.207006 2.722246 2.842936 1.106248 3.546196 2.808158 3.631861 3.826450 2.151441 4.479585 4.707488 4.131801 4.516460 2.625731 4.576006 5.714528 5.791019 6.726866 6.764592 2.862823 3.795151 1.773151 0.000000 4.982583 4.099866 4.000563 2.198807 3.508554 2.736883 2.871366 1.104601 4.752608 4.998163 2.881264 2.902137 4.841790 4.283912 2.167254 2.595502 3.870224 3.302913 2.842111 4.051470 3.685535 4.222347 3.876101 3.669326 3.219534 3.886500 0.000000 5.997718 3.666777 5.311666 2.173155 2.761982 2.688850 3.528555 1.108677 4.085255 4.237571 3.251574 4.194036 4.537419 4.353521 2.176265 3.584317 5.074817 4.675620 3.628604 5.567562 4.720814 5.595289 3.286389 2.401477 3.792044 4.357422 1.763284 0.000000 5.965000 3.414113 6.960773 3.549127 2.189565 3.954586 4.105595 4.722510 1.105809 2.163048 5.331248 5.581407 4.653513 5.665829 5.192847 6.583539 6.013080 7.310018 7.427754 8.644700 8.742315 9.291740 2.489262 2.529289 4.278382 3.702017 5.649129 4.787047 0.000000 4.231830 2.842746 5.486537 2.834013 2.191319 3.161978 2.852439 4.326093 1.105272 2.176782 4.459240 4.180303 4.072398 4.895288 4.966265 5.625774 4.423899 6.075145 6.711255 7.422367 7.950263 8.265978 2.555120 3.096809 3.265377 2.136907 5.020346 4.718894 1.779669 0.000000 6.221954 2.117284 6.561603 3.616075 2.855449 3.146622 4.761622 4.586758 2.175490 1.109490 4.181020 5.932799 2.927065 4.070913 5.601197 5.594794 6.057531 6.624142 6.238424 7.964239 7.644627 8.414593 3.810229 2.612494 5.336875 4.578024 5.324770 4.226140 2.425817 3.082697 0.000000 5.296530 2.105992 6.098720 4.007397 3.483236 3.374165 4.647267 5.362344 2.193096 1.105260 4.331248 5.695688 2.722139 4.025399 6.421135 5.798666 5.478813 6.528776 6.757917 7.939262 8.127773 8.650227 4.337485 3.781808 5.357818 4.084894 5.956572 5.315740 2.585967 2.456432 1.789263 0.000000 3.346901 4.626738 2.591127 2.821272 4.282754 3.306968 2.208091 2.801207 5.165013 5.577237 3.331516 1.102275 5.306777 4.687880 3.409217 2.847311 2.195223 2.523283 3.733842 3.252056 4.262330 4.065744 4.471250 4.931784 2.668784 3.076980 2.186838 3.773820 6.158223 4.948598 6.267926 6.289626 0.000000 2.680829 5.283189 3.143685 3.543690 4.667274 4.218777 2.160444 4.012069 5.262239 5.960103 4.542162 1.107486 6.086479 5.724336 4.272269 4.363562 2.102198 3.775193 5.434082 4.479602 5.946548 5.538308 4.597168 5.577121 2.335203 2.578351 3.747116 5.077839 6.161886 4.710011 6.826338 6.490086 1.776368 0.000000 5.512507 2.166559 5.437865 4.698052 4.907092 3.323489 5.538208 5.706380 4.236133 2.788139 3.363793 6.044432 1.088586 2.262293 7.131204 4.739826 5.442205 5.581883 5.519933 6.878888 6.829144 7.423536 5.971934 4.990644 6.512498 5.261086 5.907412 5.471290 4.928224 4.520817 3.040324 2.614968 6.360435 7.033622 0.000000 5.149794 3.309611 3.952149 4.845359 5.797027 3.358840 5.560694 5.348280 5.762339 4.677741 2.259012 5.397524 2.222245 1.088826 6.886680 2.878982 4.639889 3.633727 3.468489 4.651354 4.526673 5.030430 6.808965 5.914953 6.614714 5.663707 5.019439 5.202992 6.722958 5.935543 5.016039 4.920807 5.343131 6.431515 2.755653 0.000000 5.662430 5.511619 5.514091 2.954271 3.544970 4.340285 2.860079 2.212020 4.941472 5.867785 5.044304 3.331029 6.630837 6.420500 1.105249 4.965021 4.822441 5.269593 5.347036 5.901720 5.969590 6.234172 3.119269 3.913944 2.226629 3.860532 2.544390 3.111966 5.549323 5.056980 6.243773 6.811865 3.004407 3.537127 7.622016 7.297731 0.000000 6.585408 5.197964 6.545226 2.934336 2.791579 4.314499 3.523074 2.214516 4.291200 5.228019 5.275053 4.513931 6.416178 6.476408 1.105093 5.561827 5.847744 6.241027 5.818926 7.050290 6.676965 7.255616 2.320686 2.738864 2.993921 4.336104 3.105889 2.560178 4.650831 4.749695 5.327280 6.253441 4.314711 4.937124 7.291873 7.436617 1.787206 0.000000 6.917501 5.857590 6.311342 3.579145 4.080890 4.703710 4.147386 2.183917 5.615813 6.277008 5.227646 4.582735 6.849670 6.549291 1.105723 5.048762 5.927700 5.682558 4.965029 6.184238 5.530108 6.123884 3.891319 3.961586 3.786333 5.180642 2.484512 2.491676 6.165278 6.033785 6.372395 7.336466 3.969129 5.025925 7.831791 7.348134 1.779423 1.780538 0.000000 2.475932 4.890230 1.025532 4.962699 6.314365 4.237593 4.488673 5.593481 6.415527 6.138574 3.473895 3.407289 4.700674 3.844120 6.729143 3.148145 2.044560 2.125547 4.379769 2.914912 4.817743 4.224610 6.900402 6.994752 5.441262 4.521772 4.970515 6.188587 7.500727 5.973920 6.995961 6.341972 3.605693 3.944147 5.464018 3.916519 6.519192 7.507000 7.319768 0.000000 6.371218 4.504918 4.647009 4.300792 5.438174 3.618394 5.322303 3.640823 6.286677 5.749424 2.717005 5.122227 4.395843 3.370781 4.916824 2.165800 5.284981 3.427605 1.095725 3.909060 2.178840 3.440596 6.214955 5.228060 6.009988 6.050170 3.028108 3.249164 7.199328 6.737386 5.797191 6.565894 4.424910 6.127281 5.298362 3.531697 5.527955 5.664106 4.875135 5.250444 0.000000 4.719041 6.758931 2.659097 6.014299 7.572351 5.663980 5.622216 5.880885 8.198975 8.094832 4.712608 4.206091 6.686981 5.504701 6.715142 3.455069 3.758110 2.167392 3.908910 1.095701 3.441107 2.185168 7.997114 8.084494 6.271086 6.154786 4.881139 6.486999 9.288306 7.934404 8.774714 8.589557 3.660943 4.522071 7.614956 5.440536 6.429196 7.741201 6.904249 2.918237 5.004534 0.000000 7.505918 6.806291 5.362276 6.199543 7.525572 5.749894 6.831854 5.289525 8.504611 8.118022 4.702353 6.147133 6.636145 5.397626 6.188253 3.460399 6.304616 3.922013 2.176689 3.436692 1.095648 2.181646 8.121932 7.421356 7.394619 7.676505 4.345753 5.165935 9.462074 8.810163 8.262560 8.907267 5.199334 6.916758 7.539576 5.250004 6.553845 7.141561 5.846130 5.895566 2.508550 4.352579 0.000000 6.873722 7.695361 4.637355 6.893977 8.417467 6.537940 6.967598 6.238023 9.300708 9.077939 5.444172 5.802304 7.540951 6.219491 7.006343 3.958275 5.737737 3.446049 3.442237 2.177346 2.184226 1.095579 8.888701 8.628658 7.521068 7.732690 5.140554 6.537107 10.350628 9.311062 9.501091 9.743006 4.908083 6.280969 8.481145 6.012072 6.975798 8.082047 6.816830 5.019360 4.350403 2.520665 2.520271 0.000000 C19H22N2O 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 0 272.2160999999998 AuxInfo=1/0/N:15,8,21,22,9,19,20,12,14,5,7,10,13,16,11,18,17,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:44O1NNCCC3CCCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s2s9;s6;s7;s2;s11s13;s8;s11;s1s3s12;s3s16;s16;s18;s19;s20s21;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4261300 0.2417398 0.2377483 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= 15576 NPrTT= 79134 LenC2= 14337 LenP2D= 46573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.88D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.312757468969 -920.289247925780 0.023509543189 -920.566341348460 -0.277093422680 -920.510118003026 0.056223345434 -920.701996521347 -0.191878518321 -920.728922971941 -0.026926450594 -920.731141852648 -0.002218880707 -920.731628130424 -0.000486277776 -920.731662392524 -0.000034262100 -920.731601476619 0.000060915905 -920.731601691895 -0.000000215276 -920.731602063843 -0.000000371948 -920.731602234812 -0.000000170969 -920.731602336160 -0.000000101348 -920.731602340109 -0.000000003949 -920.731602340343 -0.000000000235 -920.731602340394 -0.000000000051 -920.731602340397 -0.000000000003 -920.731602340 18 9.159997135504e+02 -5.888471624492e+03 2.178125237198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135249. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.00D+02 7.48D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 9.09D+01 2.14D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.85D-01 4.21D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.05D-04 5.91D-04. 80 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.32D-08 1.45D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.79D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.69D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 618 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.397 -13.139 186.372 11.087 -0.729 187.399 447.266 -36.812 320.206 30.616 -10.102 365.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5802.900S Tue Sep 5 18:12:31 2017 -18.71869 -14.03855 -14.01792 -9.98971 -9.94843 -9.94072 -9.92097 -9.92053 -9.91996 -9.91205 -9.91110 -9.91038 -9.90937 -9.90726 -9.90422 -9.89771 -9.89562 -9.89134 -9.89013 -9.88866 -9.88213 -9.87947 -0.93241 -0.89522 -0.84409 -0.77329 -0.75845 -0.74239 -0.69878 -0.68571 -0.67387 -0.66956 -0.65594 -0.62779 -0.59792 -0.57745 -0.56243 -0.55469 -0.53890 -0.52277 -0.50541 -0.49479 -0.48490 -0.46165 -0.44592 -0.43316 -0.42435 -0.41934 -0.41638 -0.40381 -0.39642 -0.39009 -0.38821 -0.38483 -0.37712 -0.37310 -0.35695 -0.35107 -0.34205 -0.33871 -0.33429 -0.32454 -0.32260 -0.31958 -0.31657 -0.31219 -0.30643 -0.30424 -0.29941 -0.28967 -0.28047 -0.27031 -0.26673 -0.23926 -0.22461 -0.20303 -0.19735 -0.18913 -0.17398 -0.04773 -0.04472 -0.01050 0.00348 0.03799 0.07308 0.07619 0.07829 0.08907 0.08955 0.09883 0.10344 0.10742 0.11049 0.11914 0.12385 0.12764 0.13111 0.13327 0.13629 0.14384 0.14592 0.15052 0.15319 0.15886 0.16396 0.16740 0.17014 0.17417 0.18085 0.18427 0.19172 0.20052 0.20078 0.20568 0.20677 0.21175 0.21556 0.22708 0.23235 0.23302 0.24138 0.24608 0.25930 0.26234 0.27003 0.27132 0.27474 0.28294 0.28365 0.29537 0.29582 0.30054 0.30735 0.31493 0.31880 0.32837 0.33337 0.33881 0.34576 0.35084 0.35531 0.36362 0.36621 0.37203 0.37758 0.38147 0.39265 0.39809 0.40150 0.40182 0.41373 0.41406 0.42204 0.42605 0.42868 0.43663 0.44316 0.45157 0.46702 0.46874 0.47517 0.48262 0.49582 0.50375 0.50470 0.50831 0.51938 0.52625 0.53380 0.54965 0.55868 0.56434 0.56855 0.59378 0.59620 0.60597 0.61141 0.61622 0.62353 0.64192 0.65212 0.67213 0.68670 0.69223 0.70079 0.71939 0.73323 0.74273 0.76777 0.78320 0.78883 0.80094 0.82235 0.84094 0.86725 0.86872 0.88585 0.89573 0.90422 0.92100 0.92571 0.93794 0.94095 0.94366 0.96398 0.96790 0.98524 0.98947 1.01855 1.02186 1.05292 1.05938 1.07367 1.08081 1.08880 1.09597 1.11266 1.12522 1.12742 1.14722 1.14773 1.16130 1.16748 1.19629 1.20048 1.22794 1.23149 1.25185 1.27877 1.28792 1.30406 1.32821 1.37169 1.38377 1.41942 1.42708 1.44321 1.45894 1.50792 1.57587 1.58501 1.73682 22.33875 22.46736 22.47741 22.53143 22.53478 22.57239 22.58772 22.60552 22.61539 22.63905 22.66889 22.67252 22.68265 22.69463 22.70446 22.70977 22.75906 22.78460 22.81175 31.52925 31.55580 41.58652 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 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 -0.258324 -0.181340 -0.427626 0.341146 -0.509292 0.268694 -0.471141 -0.452572 -0.453109 -0.386463 0.062196 -0.521070 -0.236729 -0.416627 -0.746053 0.218404 0.116346 0.168876 -0.384831 -0.372098 -0.256341 -0.235236 0.220962 0.209512 0.204552 0.247166 0.231159 0.204302 0.208562 0.231986 0.221301 0.231552 0.242398 0.226606 0.243954 0.258948 0.222154 0.227673 0.219835 0.315885 0.250658 0.254598 0.229194 0.230233 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 O N N C C C C C C C C C C C C C C C C C C C -0.258324 -0.181340 -0.111741 0.341146 -0.078818 0.268694 -0.019423 -0.017112 -0.012561 0.066390 0.062196 -0.052065 0.007225 -0.157679 -0.076391 0.218404 0.116346 0.168876 -0.134173 -0.117500 -0.027148 -0.005002 0.00000 2.37240292e-01 5.95615684e-01 -1.21447775e+00 2.56396853e+02 -1.31391341e+01 1.86372177e+02 1.10870028e+01 -7.28915025e-01 1.87399178e+02 -10.3183 -5.6046 -0.0005 -0.0004 0.0003 5.7965 46.9911 50.8783 69.6790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9086 50.8401 69.6671 81.2400 91.0729 110.5012 139.1192 169.8773 180.9800 212.7519 215.1502 254.3570 288.8667 295.9428 299.1654 316.8687 331.1583 353.9222 374.7963 392.6699 415.2509 441.3323 451.2330 476.9723 494.9228 508.7775 526.8061 560.4067 580.7508 598.9259 618.3712 633.6278 650.4974 679.5052 694.5001 708.6459 728.9539 750.0176 760.9801 768.8915 778.8436 808.3529 835.8958 858.3142 877.3015 890.6508 900.5110 911.6124 923.6724 946.2234 959.7870 965.1469 985.2290 991.8433 995.0035 1034.8043 1042.9084 1059.4914 1071.5719 1082.3261 1084.1003 1089.4050 1122.0350 1132.0611 1158.3322 1167.2000 1169.8455 1185.1507 1200.5177 1211.2934 1216.7245 1235.2919 1248.0138 1258.5723 1276.5820 1294.1821 1300.4784 1319.1446 1335.9400 1337.6301 1338.7575 1342.3877 1352.9133 1356.4592 1371.4475 1384.6406 1385.6768 1391.1168 1419.0558 1434.3976 1454.7698 1459.6113 1465.1929 1467.5484 1471.7120 1477.9831 1482.2533 1487.2858 1491.9229 1501.5291 1549.8268 1571.8708 1605.7279 1620.5337 2964.2304 2969.6591 2980.0905 2982.2403 2985.2038 3003.3559 3004.8268 3038.4533 3040.2818 3042.2114 3046.1297 3065.0688 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