Gaussian 09 GINC-KIMIK2023 CBGUSER 000218357 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.20299999999975 0 1 AuxInfo=1/0/N:25,21,24,22,23,19,20,10,11,8,9,13,14,18,12,16,17,15,7,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:49OO1OO1O1NNCCCCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s12;s7;s1s2s12;s4s13;s3s5s14;s16;s18;s18;s3;s19;s20;s22s23;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s1;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9383.inp" -scrdir="/scratch/" chk=000218357.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000218357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 25 15 39 15 17 21 16 17 8 9 12 10 11 14 10 26 27 11 28 29 30 31 32 33 13 15 34 16 35 36 17 37 38 18 19 20 22 40 23 41 25 42 43 24 44 24 45 46 47 48 49 1.3777 0.9941 1.2059 1.377 1.4632 1.2136 1.2052 1.4989 1.5051 1.5002 1.4988 1.4999 1.4936 1.5436 1.1142 1.1112 1.5382 1.1147 1.1131 1.1119 1.1121 1.1117 1.116 1.5357 1.5352 1.1302 1.5155 1.1134 1.115 1.5211 1.1151 1.1128 1.4933 1.4025 1.4051 1.397 1.0901 1.3967 1.0944 1.5141 1.1046 1.1048 1.3996 1.0893 1.3983 1.0894 1.0902 1.1016 1.0974 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 8 8 9 10 10 11 6 6 6 10 10 26 6 6 6 11 11 28 7 7 7 8 8 30 7 7 7 9 9 32 6 6 6 13 13 15 12 12 12 16 16 35 7 7 7 17 17 37 1 1 2 4 4 13 3 3 5 16 16 19 18 18 22 18 18 23 3 3 3 25 25 42 19 19 24 20 20 24 22 22 23 21 21 21 47 47 48 1 3 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 39 21 9 12 12 11 14 14 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 13 15 34 15 34 34 16 35 36 35 36 36 17 37 38 37 38 38 2 12 12 13 18 18 5 14 14 19 20 20 22 40 40 23 41 41 25 42 43 42 43 43 24 44 44 24 45 45 23 46 46 47 48 49 48 49 49 112.8095 118.0845 109.1732 114.3775 109.9622 110.0271 111.141 110.961 108.9478 112.433 109.1859 109.9141 108.3784 107.8958 108.986 108.6014 112.4678 109.3482 109.9109 107.4707 109.1425 108.4204 112.9181 108.8578 109.64 107.7751 108.8953 112.988 107.9749 109.9337 109.6783 107.3094 115.2516 103.7304 112.4469 107.6093 108.5619 108.896 112.3408 110.208 109.8624 111.3836 108.7718 103.9275 106.6642 110.5918 114.5563 107.7108 110.0208 107.1248 119.7944 109.661 130.4989 121.3106 121.5162 117.1718 122.5035 108.9328 128.4865 122.7385 117.6194 119.6372 119.9921 120.7545 119.2518 120.2363 119.2554 120.5075 109.7407 108.4737 100.9327 112.6346 113.3904 110.9432 120.1653 119.8895 119.9451 119.9018 119.9498 120.1478 120.063 119.9308 120.0059 111.0554 111.6593 111.6233 106.7942 107.5009 107.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 21 21 17 17 17 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 15 15 15 34 34 34 6 6 13 13 34 34 12 12 35 35 36 36 7 7 37 37 38 38 4 4 13 13 16 16 20 20 16 16 19 19 18 18 40 40 18 18 41 41 3 3 3 42 42 42 43 43 43 19 19 44 44 20 20 45 45 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 15 15 17 17 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 2 12 5 14 25 42 43 10 26 27 10 26 27 11 28 29 11 28 29 13 15 34 13 15 34 8 30 31 8 30 31 9 32 33 9 32 33 17 37 38 17 37 38 7 30 31 7 30 31 7 30 31 7 32 33 7 32 33 7 32 33 16 35 36 16 35 36 16 35 36 1 2 1 2 1 2 4 18 4 18 4 18 3 5 3 5 3 5 19 20 19 20 22 40 22 40 23 41 23 41 24 44 24 44 24 45 24 45 47 48 49 47 48 49 47 48 49 23 46 23 46 22 46 22 46 3.6559 -178.5529 5.7069 -177.2399 76.6914 -46.7432 -163.3817 61.2109 -60.8852 179.4022 -175.1201 62.7837 -56.9289 -61.6416 179.3146 60.5004 172.1149 53.0712 -65.7431 31.2525 148.612 -93.8944 154.497 -88.1435 29.3501 60.0271 178.466 -62.1832 -176.662 -58.223 61.1278 -60.2801 62.1753 -179.3078 176.3037 -61.2409 57.276 151.0672 34.2153 -86.9492 -86.1585 156.9896 35.8251 -60.1764 -178.3413 63.9863 63.4309 -54.7341 -172.4065 -178.8745 62.9605 -54.7119 60.6517 -63.6273 178.6093 179.2285 54.9495 -62.8138 -63.0222 172.6988 54.9355 -89.5576 35.2851 149.2187 155.2893 -79.868 34.0656 37.5792 162.4219 -83.6446 82.9643 -99.5567 -154.4688 23.0103 -36.9753 140.5038 -12.847 166.7296 -137.0405 42.5361 108.9997 -71.4236 81.9322 -101.2429 -159.3181 17.5068 -42.8724 133.9525 -160.8969 18.2966 19.5274 -161.2791 179.6856 0.1541 0.5077 -179.0238 -179.9964 -0.3404 -0.7768 178.8792 0.0455 -179.8758 179.5841 -0.3372 0.4897 -179.769 -179.162 0.5793 -67.6057 51.473 172.4452 53.3501 172.4288 -66.599 -179.6149 -60.5362 60.4359 -0.3359 179.8326 179.5854 -0.2461 0.0677 179.8991 -179.6731 0.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 15939 LenP2D= 48500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.25D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00287 0.00349 0.00482 0.00506 0.00519 0.00577 0.00621 0.00749 0.00756 0.00819 0.00961 0.01076 0.01538 0.01690 0.01962 0.02024 0.02037 0.02074 0.02091 0.02101 0.02107 0.02111 0.02115 0.02122 0.02596 0.03272 0.03660 0.03889 0.04021 0.04077 0.04508 0.04766 0.04999 0.05067 0.05259 0.05335 0.05435 0.05558 0.05636 0.05664 0.05761 0.05837 0.06081 0.06170 0.06392 0.07109 0.07695 0.08701 0.08771 0.08805 0.08828 0.08918 0.09451 0.09588 0.09877 0.11675 0.12233 0.12809 0.13057 0.13780 0.14987 0.15223 0.15754 0.15969 0.16000 0.16000 0.16004 0.16016 0.16020 0.16080 0.16273 0.17152 0.17971 0.19005 0.20133 0.21004 0.21997 0.22008 0.22120 0.22366 0.23495 0.23722 0.24558 0.24766 0.25187 0.25521 0.25827 0.26319 0.26521 0.27197 0.27695 0.28693 0.28741 0.29466 0.29752 0.30321 0.30813 0.30899 0.31245 0.31636 0.31780 0.32075 0.32088 0.32129 0.32147 0.32194 0.32324 0.32376 0.32391 0.32421 0.32491 0.32607 0.32736 0.33076 0.33171 0.33311 0.33592 0.33747 0.34080 0.34230 0.34337 0.34784 0.34827 0.34885 0.34957 0.35305 0.37630 0.39341 0.41533 0.41784 0.45211 0.45806 0.45874 0.46840 0.48547 0.49012 0.50547 0.84898 1.00589 1.01884 RFO step: Lambda=-3.18437050D-08. 1 2 3 0.00188656 0.00000154 0.00000000 0.00000104 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.64390 1.88330 2.37193 2.64300 2.83043 2.39573 2.36520 2.78802 2.79580 2.79546 2.80263 2.80472 2.80132 2.91094 2.11077 2.08863 2.90557 2.08669 2.10237 2.08931 2.11484 2.11595 2.08440 2.93183 2.89453 2.08259 2.89257 2.08791 2.09851 2.89077 2.08345 2.10702 2.83900 2.68682 2.68776 2.66682 2.06917 2.66078 2.06947 2.89309 2.08698 2.08204 2.67286 2.06988 2.67684 2.06991 2.07069 2.08360 2.08585 2.09004 1.90492 2.03202 1.97488 2.05997 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0.00039 0.00035 0.00017 0.00028 0.00024 0.00044 0.00033 0.00022 0.00044 0.00033 0.00022 0.00036 0.00025 0.00014 -0.00039 -0.00042 -0.00044 -0.00048 -0.00029 -0.00033 0.00090 0.00093 0.00104 0.00107 0.00107 0.00111 -0.00148 -0.00176 -0.00152 -0.00179 -0.00170 -0.00197 0.00038 0.00032 0.00035 0.00028 -0.00009 -0.00005 -0.00003 0.00001 0.00006 0.00006 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00015 -0.00020 -0.00015 -0.00028 -0.00034 -0.00028 -0.00019 -0.00025 -0.00019 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 2.64398 1.88332 2.37197 2.64292 2.83044 2.39571 2.36522 2.78788 2.79571 2.79544 2.80280 2.80484 2.80136 2.91093 2.11079 2.08864 2.90555 2.08671 2.10238 2.08932 2.11483 2.11596 2.08437 2.93182 2.89448 2.08257 2.89252 2.08795 2.09849 2.89074 2.08345 2.10709 2.83901 2.68684 2.68776 2.66681 2.06917 2.66079 2.06948 2.89312 2.08696 2.08202 2.67287 2.06989 2.67684 2.06992 2.07069 2.08362 2.08584 2.09004 1.90482 2.03202 1.97495 2.05997 2.06279 1.94155 1.98404 1.98402 1.91729 1.95206 1.90945 1.88729 1.89969 1.89722 1.91461 1.90156 1.94999 1.91060 1.90625 1.88026 1.92006 1.89944 1.95179 1.90475 1.89447 1.89269 1.92236 1.93464 1.89707 1.90309 1.91476 1.89163 2.04519 1.83023 1.87360 1.91310 1.90213 1.89406 1.98011 1.91950 1.90684 1.93351 1.88089 1.83688 1.92567 1.90689 1.96533 1.85680 1.91431 1.89133 2.12950 1.95247 2.20028 2.10721 2.10466 2.07103 2.15316 1.93728 2.19270 2.13916 2.06492 2.07909 2.09977 2.10387 2.07954 2.10356 2.06004 2.11959 1.93313 1.89077 1.80644 1.94349 1.95988 1.92450 2.09635 2.09291 2.09392 2.09410 2.09494 2.09415 2.09350 2.09412 2.09557 1.93276 1.93734 1.91456 1.89939 1.88923 1.88939 0.05566 -3.04190 0.06863 -3.06310 1.45299 -0.68330 -2.72627 0.98185 -1.11397 3.06618 -2.78688 1.40048 -0.70256 -0.98182 -3.07305 1.13474 2.78800 0.69678 -1.37862 -0.71798 1.40751 -2.86343 1.76482 -2.39288 -0.38063 1.01811 3.10416 -1.08848 -2.99862 -0.91257 1.17798 -1.02090 1.08680 -3.11912 2.99581 -1.17967 0.89759 2.49080 0.45531 -1.64716 -1.54743 2.70027 0.59780 -0.97726 -3.06008 1.16348 1.15748 -0.92534 -2.98497 -3.06755 1.13282 -0.92681 0.97786 -1.14867 3.06537 3.06356 0.93702 -1.13212 -1.16482 2.99183 0.92269 -1.29591 0.88047 2.88842 2.90539 -1.20141 0.80654 0.83485 3.01123 -1.26400 1.68441 -1.41099 -2.38909 0.79869 -0.31356 2.87423 -0.15598 3.01094 -2.32479 0.84214 1.95752 -1.15874 1.30983 -1.82163 -2.90694 0.24478 -0.86492 2.28680 -3.10914 0.02661 0.00716 -3.14027 3.13619 -0.00194 0.00048 -3.13766 -3.13854 0.00242 -0.00258 3.13839 0.00211 -3.14075 3.14030 -0.00256 0.00207 -3.13940 -3.13887 0.00284 -1.13514 0.97664 3.06387 0.97012 3.08190 -1.11405 3.13800 -1.03341 1.05383 -0.00263 3.13895 3.14023 -0.00138 0.00055 -3.14104 -3.14117 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.009498 0.001887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.603310e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 25 15 39 15 17 21 16 17 8 9 12 10 11 14 10 26 27 11 28 29 30 31 32 33 13 15 34 16 35 36 17 37 38 18 19 20 22 40 23 41 25 42 43 24 44 24 45 46 47 48 49 1.3991 0.9966 1.2552 1.3986 1.4978 1.2678 1.2516 1.4754 1.4795 1.4793 1.4831 1.4842 1.4824 1.5404 1.117 1.1053 1.5376 1.1042 1.1125 1.1056 1.1191 1.1197 1.103 1.5515 1.5317 1.1021 1.5307 1.1049 1.1105 1.5297 1.1025 1.115 1.5023 1.4218 1.4223 1.4112 1.095 1.408 1.0951 1.531 1.1044 1.1018 1.4144 1.0953 1.4165 1.0954 1.0958 1.1026 1.1038 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 8 8 9 10 10 11 6 6 6 10 10 26 6 6 6 11 11 28 7 7 7 8 8 30 7 7 7 9 9 32 6 6 6 13 13 15 12 12 12 16 16 35 7 7 7 17 17 37 1 1 2 4 4 13 3 3 5 16 16 19 18 18 22 18 18 23 3 3 3 25 25 42 19 19 24 20 20 24 22 22 23 21 21 21 47 47 48 1 3 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 39 21 9 12 12 11 14 14 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 13 15 34 15 34 34 16 35 36 35 36 36 17 37 38 37 38 38 2 12 12 13 18 18 5 14 14 19 20 20 22 40 40 23 41 41 25 42 43 42 43 43 24 44 44 24 45 45 23 46 46 47 48 49 48 49 49 109.1439 116.4262 113.1525 118.0274 118.1807 111.2561 113.6969 113.6808 109.8497 111.8421 109.403 108.1339 108.8477 108.7048 109.6996 108.9479 111.7236 109.4714 109.2192 107.736 110.0063 108.8291 111.8349 109.1371 108.5434 108.442 110.1439 110.8518 108.6911 109.0379 109.7061 108.382 117.185 104.8635 107.3547 109.6111 108.9773 108.5217 113.4503 109.985 109.2505 110.7839 107.7596 105.2501 110.3148 109.2621 112.6054 106.3959 109.6817 108.3694 122.0137 111.8674 126.0648 120.7344 120.5882 118.6613 123.3676 110.9884 125.6412 122.5652 118.3108 119.1231 120.3077 120.5438 119.1481 120.5249 118.0316 121.4435 110.769 108.3331 103.4961 111.3558 112.2904 110.2619 120.1123 119.9144 119.9733 119.9835 120.0311 119.9854 119.9482 119.9845 120.0673 110.7417 111.0024 109.6919 108.8273 108.2455 108.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 21 21 17 17 17 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 15 15 15 34 34 34 6 6 13 13 34 34 12 12 35 35 36 36 7 7 37 37 38 38 4 4 13 13 16 16 20 20 16 16 19 19 18 18 40 40 18 18 41 41 3 3 3 42 42 42 43 43 43 19 19 44 44 20 20 45 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 15 15 17 17 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 2 12 5 14 25 42 43 10 26 27 10 26 27 11 28 29 11 28 29 13 15 34 13 15 34 8 30 31 8 30 31 9 32 33 9 32 33 17 37 38 17 37 38 7 30 31 7 30 31 7 30 31 7 32 33 7 32 33 7 32 33 16 35 36 16 35 36 16 35 36 1 2 1 2 1 2 4 18 4 18 4 18 3 5 3 5 3 5 19 20 19 20 22 40 22 40 23 41 23 41 24 44 24 44 24 45 24 45 47 48 49 47 48 49 47 48 49 23 46 23 46 22 46 22 3.1918 -174.2835 3.9496 -175.4704 83.2625 -39.1464 -156.1933 56.2673 -63.8114 175.6928 -159.6865 80.2348 -40.261 -56.2551 -176.0742 65.0122 159.7581 39.9391 -78.9746 -41.1304 80.6512 -164.054 101.1032 -137.1152 -21.8204 58.3315 177.8538 -62.3648 -171.774 -52.2517 67.5297 -58.4827 62.2823 -178.6986 171.6143 -67.6207 51.3984 142.6691 26.04 -94.4318 -88.6625 154.7084 34.2366 -55.9987 -175.3333 66.6593 66.3082 -53.0264 -171.0337 -175.7633 64.9021 -53.1052 56.0137 -65.8336 175.6152 175.5125 53.6652 -64.886 -66.7491 171.4036 52.8525 -74.2752 50.4283 165.4821 166.4417 -68.8548 46.199 47.8127 172.5163 -72.43 96.5317 -80.8198 -136.8594 45.7891 -17.9488 164.6997 -8.9884 172.461 -133.2599 48.1895 112.0959 -66.4547 75.1328 -104.2712 -166.4681 14.1279 -49.4591 131.1369 -178.1625 1.5067 0.3902 -179.9406 179.6961 -0.1084 0.0295 -179.775 -179.8284 0.1356 -0.1475 179.8165 0.1186 -179.9541 179.9258 -0.1469 0.1169 -179.875 -179.8458 0.1623 -65.0302 55.969 175.5557 55.5996 176.5989 -63.8144 179.8051 -59.1957 60.391 -0.1501 179.8489 179.9226 -0.0783 0.0326 -179.9665 -179.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.20299999999975 AuxInfo=1/0/N:25,21,24,22,23,19,20,10,11,8,9,13,14,18,12,16,17,15,7,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:49OO1OO1O1NNCCCCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s12;s7;s1s2s12;s4s13;s3s5s14;s16;s18;s18;s3;s19;s20;s22s23;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s1;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236806 0.000000 7.011242 8.225913 0.000000 4.822975 4.959219 7.706612 0.000000 8.302706 9.224546 2.265505 7.676469 0.000000 2.981440 3.249825 5.432734 3.509006 6.080704 0.000000 5.372983 5.991469 2.993706 5.297286 3.278793 2.894438 0.000000 4.453450 4.405441 5.405292 3.356071 5.480784 1.498947 2.479237 0.000000 3.033556 4.176135 4.325453 4.134067 5.307340 1.505112 2.471866 2.448286 0.000000 5.350992 5.398269 4.441845 4.814687 4.410175 2.476326 1.498836 1.543613 2.894111 0.000000 4.232259 5.204454 3.043722 5.387345 4.204640 2.477445 1.499941 2.898782 1.538175 2.456861 0.000000 2.382867 2.493162 6.726334 2.770091 7.380430 1.500223 4.316009 2.520683 2.461259 3.851685 3.808665 0.000000 3.649777 2.873595 7.885503 2.383516 8.215789 2.564141 5.188447 2.871627 3.821285 4.347151 5.023273 1.535727 0.000000 6.622479 7.215694 2.359881 6.742445 2.459265 4.289559 1.493558 3.820125 3.811421 2.468196 2.466447 5.755090 6.599320 0.000000 1.377667 1.205940 7.320035 4.166899 8.321356 2.387651 5.170820 3.705575 3.121824 4.771795 4.325802 1.535213 2.478275 6.481948 0.000000 4.760639 4.347754 8.148519 1.213601 8.143188 3.368809 5.478088 3.177968 4.387881 4.694928 5.586141 2.534668 1.515498 6.901825 3.803899 0.000000 7.329420 8.262748 1.377041 7.282846 1.205245 5.231861 2.418108 4.830746 4.406175 3.707524 3.145552 6.593616 7.542374 1.521054 7.391333 7.668725 0.000000 6.121223 5.335185 9.261961 2.365861 8.991396 4.598599 6.467711 4.092975 5.738706 5.474318 6.795413 3.897520 2.567770 7.790832 5.032961 1.493262 8.622331 0.000000 6.547828 5.299422 10.220283 3.619213 10.024454 5.262313 7.324565 4.861118 6.575751 6.169780 7.595563 4.500133 2.979512 8.597869 5.315843 2.542087 9.582875 1.402534 0.000000 7.237857 6.663444 9.556771 2.810304 8.981603 5.482663 6.871870 4.720096 6.453531 5.957889 7.411321 4.961534 3.820289 8.115221 6.248082 2.479870 8.798312 1.405147 2.427066 0.000000 7.896695 9.341936 1.463226 8.502185 2.729760 6.578489 4.284529 6.594208 5.322798 5.764066 4.256853 7.746211 8.953770 3.741327 8.359582 9.097811 2.436066 10.247769 11.300824 10.444892 0.000000 7.937394 6.594988 11.327323 4.776156 10.937224 6.554177 8.401987 5.988004 7.875971 7.174135 8.813612 5.881145 4.366101 9.591696 6.688168 3.813144 10.585297 2.424378 1.397007 2.795769 12.413215 0.000000 8.515508 7.732916 10.731125 4.199668 9.988804 6.731469 8.008823 5.872861 7.773716 6.990623 8.654011 6.241368 4.978272 9.159409 7.450254 3.774146 9.879108 2.429377 2.802127 1.396722 11.638516 2.423875 0.000000 8.821581 7.703239 11.560284 5.009150 10.919993 7.194197 8.707467 6.424352 8.403488 7.539660 9.287783 6.628474 5.197369 9.846754 7.638690 4.293628 10.719573 2.801419 2.423971 2.419393 12.567727 1.399626 1.398335 0.000000 7.624779 9.221543 2.435175 7.780165 3.177864 6.420417 4.473964 6.452339 5.093165 5.930541 4.418926 7.387494 8.576427 4.376415 8.134158 8.538486 3.096679 9.716055 10.876071 9.820528 1.514085 11.994149 11.045943 12.071450 0.000000 4.903803 5.098075 5.484207 2.723631 5.300506 2.182429 2.757875 1.114219 2.739679 2.189949 3.331926 2.847680 3.099682 4.120965 4.266832 2.877036 4.843411 3.794061 4.827002 4.152634 6.508865 5.906620 5.369362 6.135659 6.144964 0.000000 4.859889 4.282005 6.414543 3.436557 6.364153 2.139246 3.434114 1.111201 3.415909 2.167747 3.893708 2.751457 2.521540 4.625910 3.841902 2.885394 5.758985 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5.494765 4.713834 4.103340 4.626028 0.000000 4.160562 2.857437 7.675423 3.225760 7.754605 2.802580 5.019299 2.675381 3.947396 4.201051 5.097698 2.190774 1.104875 6.433522 2.836939 2.182653 7.240660 2.824228 2.821647 4.183930 8.649762 4.164816 5.183555 5.177675 8.130242 2.540249 2.388491 4.476557 3.933955 4.589244 4.673376 5.534971 5.958837 3.089099 0.000000 3.612876 2.996675 8.683248 3.083786 9.120903 3.496791 6.188736 4.004334 4.501755 5.512072 5.877620 2.185463 1.110484 7.652989 2.645755 2.147818 8.469931 2.906947 3.023878 4.222265 9.633512 4.367359 5.267384 5.328296 9.072897 4.063010 3.764967 4.615909 4.575731 6.099906 5.805114 6.174916 6.670028 2.589519 1.760505 0.000000 7.287361 6.777783 3.315711 7.222199 2.583213 4.767267 2.119281 3.987242 4.585142 2.520263 3.384273 6.218924 6.956547 1.102516 6.655853 7.325407 2.123147 8.220320 8.730626 8.867133 4.574370 9.776063 9.894813 10.316465 5.232194 4.226401 4.611758 5.486479 4.854772 2.268782 2.824892 3.641668 3.723893 6.790912 6.601236 7.970956 0.000000 6.834054 6.912819 2.610560 7.143231 3.237718 4.652957 2.170563 4.424286 4.125656 3.066759 2.622820 6.103175 7.146959 1.114988 6.529723 7.492558 2.175356 8.611642 9.320332 9.219179 4.069773 10.486748 10.393644 10.980941 4.993672 4.881135 5.178950 4.745546 4.606872 3.432663 3.042626 2.553276 2.712056 6.422196 7.055824 8.125009 1.798206 0.000000 0.996598 2.395112 8.749220 5.915465 9.607141 3.934911 6.243555 4.779843 4.926204 5.481874 5.605843 3.293019 4.390960 7.348529 1.966008 5.682797 8.623502 6.946631 7.198292 8.156862 10.060472 8.560259 9.378514 9.559397 10.126203 5.702183 4.427436 4.686020 5.822992 6.332241 4.930760 5.077427 6.516011 3.429182 4.771289 4.265544 7.675723 7.246132 0.000000 5.948460 4.608240 9.449674 4.063248 9.341425 4.962847 7.008100 4.778641 5.905006 6.257442 7.146329 4.159624 2.640956 8.392559 4.735902 2.805574 9.007893 2.191530 1.094957 3.450780 10.228691 2.166963 3.924453 3.434550 9.459751 4.320768 4.454757 6.349657 5.616732 6.450311 6.826584 7.693338 7.891442 4.774343 2.237689 2.511417 8.505437 9.123394 6.502672 0.000000 7.307227 7.166015 8.048801 2.461331 8.500091 5.506521 6.886400 5.871779 5.314938 7.059855 6.605122 5.112267 4.196040 8.178611 6.521226 2.673260 8.156345 2.164770 3.433608 1.095117 8.285475 3.921103 2.188733 3.448490 7.102310 5.143056 6.384989 5.478963 4.434231 7.492412 7.897864 7.476094 6.755046 4.976789 4.651013 4.625460 8.718775 8.900817 8.229282 4.343254 0.000000 10.162998 10.270519 2.122180 8.286062 2.458547 7.376210 4.874426 7.149334 6.294326 6.230857 5.237778 8.713210 9.318936 4.071837 9.715770 8.932945 2.592346 9.660963 10.612749 9.638839 1.104382 11.451435 10.552379 11.424796 2.189723 6.919834 8.154038 6.850221 5.977998 6.290609 6.837641 5.888587 4.464742 8.820623 9.300181 10.409529 4.623451 4.373238 10.833789 10.849032 9.067056 0.000000 9.607088 10.116554 2.056099 7.837020 3.764237 7.112550 5.004337 7.253803 5.817126 6.479427 4.832572 8.347657 9.112720 4.454728 9.375160 8.681829 3.289935 9.571543 10.677036 9.518030 1.101767 11.616548 10.558487 11.564040 2.199384 7.153991 8.318098 6.095285 5.578845 6.836014 6.972794 5.379747 3.825108 8.237274 9.303969 10.146553 5.311718 4.472810 10.319003 10.935197 8.803117 1.810059 0.000000 8.417419 7.029523 11.163357 5.836097 10.784771 7.289180 8.984207 6.949071 8.064262 8.321509 9.264741 6.589264 5.047742 10.280071 7.224776 4.737097 10.675237 3.448816 2.175558 3.921623 11.727385 1.095336 3.443606 2.179069 10.754512 6.262069 6.674092 8.546821 7.560898 8.317573 9.017651 9.941707 9.897602 7.114460 4.647047 4.885163 10.318394 11.134810 8.956261 2.490798 5.016422 12.258636 12.508180 0.000000 9.456960 8.944032 10.028235 4.885906 10.082758 7.697647 8.914431 7.766138 7.671319 8.964951 8.881775 7.256855 6.034404 10.129970 8.530883 4.684666 9.988556 3.449499 3.924931 2.173949 10.097467 3.443368 1.095352 2.181108 8.770555 6.877278 8.114776 7.951613 6.756062 9.171031 9.879523 9.803781 9.044986 7.281753 6.204309 6.265375 10.517184 10.978890 10.308579 5.019791 2.527531 10.731909 10.715849 4.348315 0.000000 9.900143 8.880947 11.420487 6.151354 11.119001 8.399782 9.798863 8.192167 8.784123 9.484420 9.994874 7.823127 6.345616 11.041209 8.801902 5.435647 11.109327 3.934096 3.440561 3.438646 11.678013 2.179542 2.182326 1.095761 10.465840 7.320794 8.222636 9.201270 8.021326 9.513685 10.340783 10.838404 10.387642 8.115154 6.195439 6.356051 11.212548 11.949789 10.599049 4.336217 4.357610 12.213955 12.421237 2.509266 2.512949 0.000000 9.255791 9.178367 2.796501 6.378281 2.848603 6.229372 4.326577 5.985695 5.195539 5.557111 4.703373 7.370388 7.636281 4.273004 8.607115 6.984366 3.013967 7.490077 8.468491 7.307597 2.180637 9.186442 8.126286 9.031781 1.102594 5.437784 7.018654 5.848120 4.497349 5.635181 6.458094 5.694919 4.088531 7.493195 7.625041 8.718952 4.855272 4.998776 10.046927 8.855556 6.752808 2.514347 3.110844 10.035705 8.255252 9.782994 0.000000 8.593916 8.950835 2.729116 5.724970 4.005021 5.858566 4.423070 6.051550 4.551367 5.782645 4.201239 6.878116 7.323000 4.603864 8.167266 6.599572 3.603178 7.313809 8.487617 7.090412 2.184825 9.331631 8.079423 9.150500 1.103783 5.670460 7.150714 4.894853 3.889818 6.187097 6.554144 5.128766 3.338160 6.744210 7.567842 8.344479 5.479205 5.059503 9.442876 8.898966 6.339562 3.107851 2.553754 10.278928 8.183922 9.985585 1.794312 0.000000 10.329423 10.555956 3.446967 7.331489 4.135518 7.497144 5.706610 7.493223 6.260092 7.066274 5.753939 8.569785 8.920591 5.537587 9.848655 8.140792 4.187711 8.673920 9.786314 8.307115 2.169832 10.478623 9.110356 10.170841 1.105999 7.019453 8.568180 6.668315 5.583860 7.265771 7.868586 6.644765 4.885677 8.498983 9.062762 9.962282 6.248771 6.014860 11.156064 10.259780 7.578726 2.552202 2.542468 11.398421 9.075770 10.892190 1.789568 1.790614 0.000000 0.2425093 0.1138572 0.0877549 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 16137 LenP2D= 48886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 280 280 280 281 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1183.90831926998 -1184.06522267298 -0.156903402999 -1184.21093632813 -0.145713655152 -1183.34851704053 0.862419287600 -1184.31113011514 -0.962613074607 -1184.38082563491 -0.069695519775 -1184.39247485646 -0.011649221547 -1184.39288406518 -0.000409208722 -1184.39291118036 -0.000027115179 -1184.39291983168 -0.000008651320 -1184.39275451069 0.000165320994 -1184.39275907680 -0.000004566114 -1184.39275736971 0.000001707091 -1184.39275935459 -0.000001984882 -1184.39275941739 -0.000000062802 -1184.39275941931 -0.000000001919 -1184.39275941944 -0.000000000131 -1184.39275941953 -0.000000000090 -1184.39275941952 0.000000000010 -1184.39275942 19 1.179690730606e+03 -7.149399243953e+03 2.593963402831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. -4.41074162e-01 1.10864746e-01 -5.17563757e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 7 7 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 0.023151046 -0.020442836 0.003747576 -0.042694523 0.032108276 -0.047503479 -0.001928492 -0.004832595 -0.020101796 0.038713449 -0.042963298 0.049515827 0.005165581 0.019503013 0.068391060 0.001704999 -0.004520976 0.016648150 -0.000637519 0.009983561 -0.016176378 -0.000245063 0.005259874 -0.006146015 0.004674713 0.002430371 -0.013224103 -0.002344371 -0.005120442 0.010859283 0.002536485 -0.010687816 0.013079048 -0.006098401 -0.007518628 -0.009164200 0.000364697 0.006541800 -0.013071683 -0.004698596 0.006801108 0.009255539 0.023876285 -0.024275083 0.042215972 -0.034904491 0.038698088 -0.040928223 -0.005042392 0.000099611 -0.056495203 0.006417105 -0.005446006 0.001150114 -0.000329246 0.001228680 -0.010161587 0.004441862 -0.002946905 0.010281058 0.008721345 -0.001411918 -0.004761239 -0.007193155 0.003190444 -0.007138184 0.001757026 -0.000236739 0.010463763 -0.009885811 0.006300551 0.002681174 -0.005123614 -0.004137440 0.009122138 0.002727263 -0.000183356 -0.000586177 0.005287262 -0.000792976 0.001534901 -0.001780810 0.005800043 0.004935046 -0.002617451 0.001915541 0.002013984 0.000969983 -0.002784928 -0.001856794 0.001091149 -0.000749690 -0.003450194 -0.001842979 0.003843147 -0.001766234 -0.007362408 0.003685514 -0.002120653 -0.000004137 0.010177262 -0.005103924 -0.001440804 -0.005870144 0.001366926 0.003762453 -0.000047627 0.002444918 -0.000413331 -0.008008588 -0.000710181 -0.001377965 -0.002622224 -0.001710803 -0.003051614 0.003136524 -0.001077828 0.000705181 -0.000349597 -0.003299258 0.001163858 -0.000704735 -0.000997327 0.001588367 -0.001953720 0.001327043 0.003535152 -0.002183008 0.005863468 -0.002979095 0.001283613 -0.002573775 -0.000466340 0.000897285 0.003939390 -0.003030708 0.002001838 0.001204923 0.000674203 0.001875522 0.001076821 -0.000786822 -0.002714287 -0.004845300 0.005250672 -0.003256104 0.001852419 0.068391060 0.014635063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.41786125176 -1184.41789641481 -0.000035163041 -1184.41789494362 0.000001471188 -1184.41789673489 -0.000001791278 -1184.41789675317 -0.000000018277 -1184.41789676281 -0.000000009639 -1184.41789676338 -0.000000000564 -1184.41789676335 0.000000000025 -1184.41789676345 -0.000000000098 -1184.41789676 9 1.178768002464e+03 -7.130013540722e+03 2.584965052499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811233 -18.800451 -18.766482 -18.762282 -18.754991 -13.994576 -13.992944 -10.034684 -10.021576 -9.998738 -9.952790 -9.951579 -9.933041 -9.930622 -9.928009 -9.927534 -9.924544 -9.922895 -9.921006 -9.918943 -9.918124 -9.916322 -9.912100 -9.909338 -9.889863 -1.016075 -1.000158 -0.957604 -0.935412 -0.923566 -0.860251 -0.826956 -0.794411 -0.729111 -0.707129 -0.699404 -0.692339 -0.688652 -0.666848 -0.642679 -0.595135 -0.582132 -0.579069 -0.571600 -0.560871 -0.535677 -0.506987 -0.494543 -0.485164 -0.477292 -0.460394 -0.454504 -0.444811 -0.429233 -0.423971 -0.423834 -0.417267 -0.413495 -0.408047 -0.405825 -0.402019 -0.397784 -0.391253 -0.389581 -0.384144 -0.381402 -0.370351 -0.364808 -0.356986 -0.353140 -0.348163 -0.342204 -0.336255 -0.335331 -0.332672 -0.325337 -0.323430 -0.318946 -0.316590 -0.312278 -0.301574 -0.298976 -0.294448 -0.283659 -0.275439 -0.251282 -0.245707 -0.242387 -0.235327 -0.224600 -0.212331 -0.167466 -0.161788 -0.104491 -0.054658 -0.051968 -0.043784 -0.016216 0.036924 0.053649 0.074588 0.083479 0.088403 0.091678 0.093427 0.095540 0.101901 0.104088 0.113064 0.115310 0.118502 0.123169 0.125436 0.128966 0.130553 0.137653 0.144086 0.146844 0.149381 0.153329 0.157778 0.160041 0.163692 0.166407 0.168966 0.176431 0.181044 0.183627 0.191001 0.195498 0.197532 0.202585 0.206750 0.212923 0.214265 0.217299 0.219542 0.221629 0.229032 0.231313 0.243216 0.253523 0.255555 0.260891 0.264357 0.269774 0.271637 0.275415 0.281001 0.282808 0.294379 0.295955 0.305673 0.310294 0.314286 0.315619 0.323734 0.330734 0.341229 0.347182 0.351502 0.354474 0.358300 0.362853 0.364108 0.367650 0.370331 0.373726 0.382087 0.389014 0.392135 0.394035 0.397644 0.403957 0.409434 0.413801 0.421531 0.425381 0.430149 0.442315 0.456199 0.462001 0.469906 0.477272 0.483298 0.487947 0.495380 0.496949 0.507579 0.511692 0.519493 0.529415 0.536638 0.545149 0.570626 0.571602 0.585472 0.601502 0.602636 0.611470 0.622956 0.643694 0.658303 0.669955 0.674236 0.692279 0.716413 0.726616 0.734934 0.742722 0.765468 0.770591 0.793168 0.801523 0.805979 0.820835 0.829462 0.834494 0.849637 0.869703 0.874790 0.876982 0.880062 0.898032 0.901396 0.915452 0.918266 0.929931 0.934443 0.947456 0.957228 0.959870 0.971815 0.989401 0.994468 1.002807 1.020345 1.021695 1.040548 1.044586 1.052119 1.068667 1.082313 1.091888 1.103391 1.109623 1.117923 1.126495 1.127365 1.136805 1.153856 1.162042 1.173743 1.187219 1.215313 1.226952 1.242335 1.268685 1.277350 1.285263 1.308411 1.334621 1.364974 1.434739 1.478407 1.500592 1.534466 1.573165 1.646053 1.669461 1.692804 1.721925 1.732396 22.293128 22.401830 22.442701 22.488172 22.490717 22.525255 22.538086 22.577420 22.587115 22.595491 22.613884 22.617031 22.653456 22.657750 22.671119 22.683082 22.703351 22.761673 31.532891 31.542888 41.452093 41.509851 41.539680 41.541424 41.548574 29.116063 29.115939 29.117153 29.116812 29.117096 22.048886 22.049487 15.956503 15.957039 15.955761 15.959773 15.957495 15.956382 15.953397 15.954449 15.956021 15.955486 15.955622 15.954455 15.957755 15.957319 15.954293 15.957611 15.957040 15.956866 2.507059 2.485557 2.610708 2.849050 2.818300 1.687351 1.816482 1.510921 1.551281 1.586552 1.590475 1.619615 1.467107 1.570664 1.654615 1.688897 1.615794 1.465759 1.615360 1.492453 1.714527 1.390533 1.664431 1.303424 1.276614 1.235163 1.460815 1.297630 1.242180 1.436828 1.417850 1.998914 1.441826 1.305862 1.632874 1.358414 1.221178 1.515004 1.297080 1.450909 1.712488 1.703220 1.850774 1.348255 1.291776 1.349822 1.301444 1.374384 1.713077 1.563053 1.605628 1.375263 1.485231 1.455160 1.482433 1.279534 1.470031 1.480303 1.905334 2.398912 2.341576 1.202612 1.278730 2.369753 2.393084 2.355523 1.815517 1.720324 1.744336 1.520555 2.241448 2.339274 1.696189 1.564066 2.078522 1.286693 1.210501 1.757814 1.336160 1.574388 1.257171 1.230840 1.171617 1.342465 1.422065 1.430055 1.368674 1.527941 1.609961 1.286024 1.247953 1.628376 1.266778 1.328438 1.309710 1.454148 1.460545 1.420821 1.329233 1.185341 1.302070 1.416224 1.437397 1.328886 1.333757 1.537676 1.497646 1.658531 1.451930 1.265128 1.614301 1.523484 1.283506 1.709742 1.586867 1.791428 1.320532 1.569160 1.530012 1.428358 1.762724 1.589315 1.467032 1.539568 1.737063 1.907292 1.718384 1.583910 1.583380 1.510529 1.618738 1.618717 2.084298 1.971554 1.739030 1.539922 1.967544 1.762611 1.964752 1.687040 1.593265 1.964692 2.131550 2.116873 1.883356 1.876393 1.850526 1.897433 2.177252 1.688729 2.135158 2.192821 2.074523 2.302047 2.448791 2.085739 2.205042 2.196862 1.659091 2.614913 2.458880 2.569551 1.992363 2.014463 2.321851 2.297038 2.541826 2.332976 2.077382 2.246015 2.127420 2.171735 2.224629 2.719239 2.711011 2.381755 2.280235 2.211451 2.339572 2.454880 2.331484 2.717588 2.438094 2.566269 2.566001 2.459265 2.576651 2.613000 2.664853 2.502396 2.708398 2.624694 2.773902 2.721099 2.700946 2.785049 2.749108 2.870942 2.954154 2.720254 2.762021 2.660234 2.853257 2.871169 2.784584 2.848805 2.916697 2.971163 2.806482 2.792907 2.847530 2.957039 2.867887 2.920137 2.862313 2.847410 2.707492 2.580293 2.720832 2.735056 2.795412 2.697087 2.669190 2.632021 2.742549 2.812833 2.877667 2.615668 2.708527 2.821819 2.811662 2.846773 2.760858 3.114547 2.772487 2.757723 2.859170 2.930651 3.089741 2.946672 4.107199 3.062696 3.917389 4.661661 5.089163 5.180410 5.210462 5.147399 57.410772 57.406285 57.405189 57.406939 57.411756 57.402138 57.405755 57.407128 57.406252 57.392527 57.396431 57.382071 57.385018 57.391602 57.388665 57.394243 57.388112 57.380195 80.072722 80.071293 105.854278 105.849469 105.842675 105.842846 105.842832 1.178768002464D+03 PT15832.400S 2017-11-29T09:05:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N 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 -0.425672 -0.197294 -0.262752 -0.183930 -0.199721 -0.124012 -0.099083 -0.370299 -0.384724 -0.385740 -0.389612 -0.076143 -0.665998 -0.452301 0.154983 0.136810 0.269050 0.308198 -0.355990 -0.373394 -0.258520 -0.254106 -0.231969 -0.226818 -0.681609 0.225040 0.201340 0.249522 0.211393 0.211986 0.193099 0.196201 0.239437 0.260423 0.259916 0.268684 0.228466 0.213671 0.372508 0.256955 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0.95987 0.97182 0.98940 0.99447 1.00281 1.02034 1.02170 1.04055 1.04459 1.05212 1.06867 1.08231 1.09189 1.10339 1.10962 1.11792 1.12650 1.12737 1.13680 1.15386 1.16204 1.17374 1.18722 1.21531 1.22695 1.24234 1.26869 1.27735 1.28526 1.30841 1.33462 1.36497 1.43474 1.47841 1.50059 1.53447 1.57317 1.64605 1.66946 1.69280 1.72192 1.73240 22.29313 22.40183 22.44270 22.48817 22.49072 22.52525 22.53809 22.57742 22.58711 22.59549 22.61388 22.61703 22.65346 22.65775 22.67112 22.68308 22.70335 22.76167 31.53289 31.54289 41.45209 41.50985 41.53968 41.54142 41.54857 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13238 0.85935 0.95704 0.88674 1.25294 1.16829 1.01985 0.49518 0.40304 0.22913 1.13253 0.85917 0.97504 0.85602 1.03252 1.08004 1.26407 0.36972 0.27997 0.40346 1.13243 0.85927 0.95239 0.89590 1.21755 1.10693 1.08590 0.44155 0.28194 0.29760 1.13253 0.85915 0.97376 0.87844 1.07781 1.00503 1.28360 0.31316 0.28523 0.41901 1.13254 0.85916 0.97697 0.85218 1.04880 1.14364 1.18385 0.39041 0.32036 0.33258 1.15923 0.83111 0.81499 0.71657 0.97578 0.91125 1.16296 0.16083 0.02807 0.35103 1.15937 0.83094 0.82829 0.74136 0.93094 0.91012 1.17357 0.10502 0.04247 0.37515 1.17430 0.81417 0.72988 0.64324 0.90438 0.79104 0.94760 0.11759 0.06086 0.19356 1.17432 0.81416 0.73418 0.62983 0.83899 0.89938 0.89734 0.05273 0.14814 0.17379 1.17434 0.81414 0.73245 0.63973 0.84534 0.90086 0.88164 0.06640 0.16138 0.17073 1.17432 0.81413 0.73071 0.63899 0.90905 0.78704 0.94074 0.10210 0.06899 0.19930 1.17432 0.81403 0.73043 0.61241 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0.13028 0.06584 1.17423 0.81441 0.72772 0.67584 0.88513 0.93782 0.89579 0.15087 0.23318 0.16764 0.51121 0.28845 0.51252 0.25186 0.51519 0.27934 0.51060 0.26806 0.51550 0.27220 0.50998 0.30080 0.51007 0.30464 0.51251 0.24830 0.50956 0.22773 0.50859 0.22574 0.50389 0.24111 0.51086 0.25812 0.50855 0.28265 0.47363 0.15261 0.51755 0.23301 0.50977 0.21278 0.51027 0.25599 0.51629 0.26276 0.51524 0.25161 0.51513 0.24993 0.51512 0.24962 0.50798 0.23728 0.50849 0.26497 0.50715 0.27810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N 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 -0.403942 -0.252545 -0.271450 -0.227713 -0.240490 -0.111830 -0.097236 -0.376626 -0.362858 -0.387022 -0.365369 -0.140323 -0.577515 -0.434263 0.161971 0.150039 0.286461 0.286885 -0.339459 -0.347753 -0.256769 -0.245850 -0.228666 -0.221710 -0.662616 0.200341 0.235613 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AuxInfo=1/0/N:25,21,24,22,23,19,20,10,11,8,9,13,14,18,12,16,17,15,7,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:49OO1OO1O1NNCCCCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s12;s7;s1s2s12;s4s13;s3s5s14;s16;s18;s18;s3;s19;s20;s22s23;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s1;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000218357 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20299999999975 0 1 AuxInfo=1/0/N:25,21,24,22,23,19,20,10,11,8,9,13,14,18,12,16,17,15,7,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:49OO1OO1O1NNCCCCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s12;s7;s1s2s12;s4s13;s3s5s14;s16;s18;s18;s3;s19;s20;s22s23;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s1;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23820.inp" -scrdir="/scratch/" chk=000218357-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 000218357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000344 0.000067 0.075823 0.024673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.674711e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2181.8625733771 298 696 298 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20299999999975 AuxInfo=1/0/N:25,21,24,22,23,19,20,10,11,8,9,13,14,18,12,16,17,15,7,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:49OO1OO1O1NNCCCCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s12;s7;s1s2s12;s4s13;s3s5s14;s16;s18;s18;s3;s19;s20;s22s23;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s1;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322672 0.000000 8.097601 8.341920 0.000000 4.958248 5.149560 6.792885 0.000000 9.030126 8.664918 2.334152 7.568855 0.000000 3.173109 3.103855 5.458251 3.284785 6.104968 0.000000 5.664248 5.447726 3.030673 5.189179 3.370142 2.863759 0.000000 4.209078 3.306348 5.400968 4.056656 5.462465 1.475358 2.477012 0.000000 4.085301 4.531728 4.369100 3.162434 5.441178 1.479475 2.477642 2.466163 0.000000 5.036073 4.333248 4.478887 5.282996 4.393583 2.468377 1.483089 1.540401 2.901324 0.000000 4.930315 5.318214 3.172197 4.633801 4.369620 2.467092 1.484195 2.898159 1.537561 2.449167 0.000000 2.428990 2.487014 6.823834 2.822585 7.515312 1.479297 4.336033 2.532998 2.538562 3.822045 3.822057 0.000000 3.635133 2.981452 7.621346 2.435918 8.019162 2.586969 5.148779 3.032393 3.554158 4.551571 4.909011 1.551458 0.000000 6.867026 6.673785 2.414301 6.602624 2.477488 4.294555 1.482393 3.823259 3.822499 2.482783 2.483480 5.773802 6.619979 0.000000 1.399093 1.255170 7.735024 4.298576 8.359935 2.386826 5.043024 3.137367 3.651201 4.217366 4.606369 1.531718 2.519600 6.349579 0.000000 4.816722 4.495067 7.431279 1.267767 7.894146 3.278305 5.416757 3.752126 3.674602 5.176849 5.118423 2.576845 1.530683 6.875062 3.891939 0.000000 8.042618 7.911826 1.398616 6.926618 1.251612 5.251551 2.472271 4.827909 4.481676 3.716207 3.259518 6.692091 7.385355 1.529730 7.501418 7.339787 0.000000 6.147073 5.496386 8.383030 2.408861 8.569270 4.614060 6.467705 4.762915 5.022192 6.180784 6.378867 3.963957 2.608813 7.871764 5.124458 1.502332 8.201408 0.000000 6.538202 5.447309 9.340461 3.704749 9.269789 5.268843 7.160920 5.158182 5.970922 6.611792 7.256959 4.540243 3.005302 8.542571 5.386159 2.564763 8.984360 1.421806 0.000000 7.297391 6.851484 8.587381 2.826733 8.816724 5.589738 7.115220 5.781249 5.674589 7.073657 6.985196 5.084089 3.899961 8.444618 6.374875 2.511312 8.531238 1.422302 2.452115 0.000000 9.346988 9.615206 1.497798 7.404416 2.770665 6.629264 4.357360 6.584473 5.435872 5.798436 4.464292 7.911032 8.563595 3.806141 8.963839 8.139016 2.462545 8.944240 9.976289 8.917985 0.000000 7.926118 6.753538 10.358268 4.865839 10.120240 6.626232 8.318385 6.404999 7.262988 7.795178 8.507297 5.949911 4.416481 9.641633 6.771761 3.851176 9.967022 2.457271 1.411217 2.826288 10.872772 0.000000 8.561021 7.927449 9.681683 4.234521 9.703855 6.881497 8.275942 6.913773 7.018774 8.187432 8.273749 6.372459 5.066166 9.551683 7.579706 3.814578 9.557445 2.457600 2.829582 1.408023 9.907930 2.451024 0.000000 8.839044 7.887506 10.515305 5.079790 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2.760550 2.153994 3.323128 2.177389 2.741985 1.119715 4.008948 5.317551 2.827973 4.452281 5.760873 3.870001 7.110869 7.921701 7.827524 5.153022 9.231851 9.148174 9.784229 5.587671 4.040328 4.101201 2.460751 3.093762 3.751549 2.574907 0.000000 5.800797 6.366229 2.416658 4.972744 4.102074 3.420854 2.113943 3.887229 2.173587 3.395889 1.103019 4.672838 5.692583 2.661683 5.576552 5.658968 2.945615 6.870434 7.876802 7.279236 3.582552 9.071170 8.554564 9.375015 3.855203 4.143763 4.916733 2.536106 2.458315 4.215583 3.760628 1.802600 0.000000 2.443414 3.321892 6.916775 2.558743 7.911584 2.091755 4.785810 3.419560 2.558083 4.557262 3.952773 1.102062 2.175684 6.193856 2.152479 2.727219 7.005832 4.200619 4.997157 5.133133 7.925559 6.381973 6.487115 7.022592 7.575553 3.825007 3.726151 2.236926 2.995862 5.494765 4.713835 4.103340 4.626028 0.000000 4.160562 2.857438 7.675423 3.225760 7.754605 2.802580 5.019299 2.675382 3.947397 4.201051 5.097698 2.190773 1.104874 6.433522 2.836939 2.182652 7.240660 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4.069774 10.486749 10.393645 10.980941 4.993673 4.881135 5.178950 4.745547 4.606874 3.432663 3.042626 2.553276 2.712056 6.422196 7.055825 8.125009 1.798207 0.000000 0.996598 2.395112 8.749220 5.915466 9.607141 3.934912 6.243555 4.779843 4.926205 5.481874 5.605843 3.293019 4.390961 7.348529 1.966009 5.682798 8.623502 6.946632 7.198292 8.156862 10.060473 8.560259 9.378515 9.559397 10.126203 5.702184 4.427436 4.686021 5.822993 6.332241 4.930760 5.077427 6.516011 3.429183 4.771290 4.265545 7.675723 7.246132 0.000000 5.948460 4.608240 9.449673 4.063248 9.341425 4.962847 7.008100 4.778641 5.905006 6.257442 7.146329 4.159623 2.640956 8.392558 4.735902 2.805574 9.007892 2.191530 1.094957 3.450780 10.228691 2.166963 3.924454 3.434550 9.459751 4.320768 4.454757 6.349656 5.616732 6.450311 6.826584 7.693338 7.891442 4.774343 2.237689 2.511417 8.505437 9.123394 6.502672 0.000000 7.307226 7.166014 8.048801 2.461330 8.500092 5.506521 6.886400 5.871779 5.314938 7.059855 6.605122 5.112267 4.196040 8.178611 6.521226 2.673259 8.156345 2.164770 3.433608 1.095118 8.285475 3.921102 2.188733 3.448490 7.102310 5.143057 6.384989 5.478962 4.434230 7.492412 7.897864 7.476094 6.755047 4.976789 4.651012 4.625459 8.718775 8.900818 8.229282 4.343254 0.000000 10.162998 10.270518 2.122180 8.286062 2.458547 7.376210 4.874426 7.149333 6.294326 6.230857 5.237778 8.713211 9.318936 4.071836 9.715770 8.932945 2.592346 9.660964 10.612749 9.638839 1.104382 11.451435 10.552379 11.424796 2.189724 6.919834 8.154038 6.850221 5.977999 6.290609 6.837641 5.888588 4.464742 8.820623 9.300181 10.409529 4.623451 4.373239 10.833790 10.849032 9.067056 0.000000 9.607088 10.116554 2.056099 7.837019 3.764237 7.112550 5.004337 7.253803 5.817126 6.479427 4.832572 8.347657 9.112720 4.454728 9.375160 8.681828 3.289935 9.571543 10.677036 9.518030 1.101766 11.616547 10.558487 11.564040 2.199384 7.153991 8.318097 6.095286 5.578845 6.836014 6.972794 5.379748 3.825108 8.237274 9.303969 10.146552 5.311719 4.472810 10.319003 10.935197 8.803117 1.810059 0.000000 8.417419 7.029523 11.163356 5.836097 10.784771 7.289180 8.984207 6.949071 8.064262 8.321508 9.264740 6.589264 5.047741 10.280070 7.224775 4.737096 10.675236 3.448815 2.175557 3.921622 11.727385 1.095336 3.443606 2.179069 10.754512 6.262068 6.674092 8.546820 7.560898 8.317573 9.017650 9.941707 9.897602 7.114459 4.647046 4.885163 10.318394 11.134810 8.956260 2.490798 5.016421 12.258635 12.508179 0.000000 9.456960 8.944032 10.028235 4.885906 10.082759 7.697647 8.914431 7.766138 7.671319 8.964951 8.881774 7.256855 6.034403 10.129971 8.530883 4.684666 9.988556 3.449499 3.924931 2.173950 10.097467 3.443368 1.095351 2.181107 8.770555 6.877278 8.114776 7.951613 6.756061 9.171031 9.879523 9.803782 9.044986 7.281753 6.204309 6.265375 10.517185 10.978890 10.308580 5.019791 2.527531 10.731910 10.715849 4.348314 0.000000 9.900143 8.880948 11.420487 6.151354 11.119001 8.399782 9.798863 8.192167 8.784124 9.484419 9.994874 7.823127 6.345616 11.041209 8.801903 5.435647 11.109327 3.934096 3.440561 3.438646 11.678013 2.179542 2.182326 1.095761 10.465840 7.320794 8.222636 9.201270 8.021326 9.513686 10.340784 10.838404 10.387642 8.115154 6.195439 6.356051 11.212548 11.949790 10.599050 4.336217 4.357611 12.213955 12.421237 2.509267 2.512949 0.000000 9.255792 9.178367 2.796501 6.378281 2.848604 6.229373 4.326578 5.985695 5.195540 5.557111 4.703373 7.370389 7.636281 4.273005 8.607115 6.984366 3.013968 7.490079 8.468491 7.307597 2.180637 9.186443 8.126286 9.031782 1.102593 5.437785 7.018655 5.848121 4.497349 5.635182 6.458094 5.694919 4.088532 7.493195 7.625041 8.718952 4.855273 4.998777 10.046928 8.855556 6.752809 2.514347 3.110843 10.035705 8.255252 9.782995 0.000000 8.593916 8.950835 2.729116 5.724969 4.005022 5.858566 4.423071 6.051549 4.551367 5.782645 4.201240 6.878117 7.323000 4.603865 8.167266 6.599571 3.603179 7.313810 8.487617 7.090412 2.184825 9.331631 8.079423 9.150500 1.103782 5.670460 7.150714 4.894853 3.889818 6.187098 6.554144 5.128767 3.338161 6.744210 7.567842 8.344479 5.479206 5.059504 9.442876 8.898966 6.339562 3.107852 2.553754 10.278928 8.183923 9.985585 1.794312 0.000000 10.329424 10.555956 3.446968 7.331489 4.135519 7.497145 5.706611 7.493223 6.260092 7.066275 5.753940 8.569786 8.920591 5.537587 9.848655 8.140792 4.187712 8.673921 9.786314 8.307116 2.169832 10.478623 9.110356 10.170841 1.105999 7.019454 8.568180 6.668315 5.583860 7.265771 7.868586 6.644765 4.885676 8.498983 9.062762 9.962282 6.248772 6.014861 11.156064 10.259780 7.578727 2.552202 2.542467 11.398421 9.075771 10.892191 1.789568 1.790614 0.000000 C18H24N2O5 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 0 324.20299999999975 AuxInfo=1/0/N:25,21,24,22,23,19,20,10,11,8,9,13,14,18,12,16,17,15,7,6,4,5,1,2,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:49OO1OO1O1NNCCCCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s12;s7;s1s2s12;s4s13;s3s5s14;s16;s18;s18;s3;s19;s20;s22s23;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s1;s19;s20;s21;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2425093 0.1138572 0.0877549 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= 19701 NPrTT= 100278 LenC2= 16137 LenP2D= 48886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 281 282 282 283 283 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1183.92428120086 -1184.07130427531 -0.147023074459 -1184.18330486297 -0.112000587653 -1183.39155565452 0.791749208450 -1184.35482455898 -0.963268904464 -1184.41270149301 -0.057876934029 -1184.41747834246 -0.004776849447 -1184.41778955358 -0.000311211127 -1184.41782417391 -0.000034620324 -1184.41783161855 -0.000007444647 -1184.41780046663 0.000031151927 -1184.41780487987 -0.000004413241 -1184.41780344490 0.000001434973 -1184.41780515669 -0.000001711789 -1184.41780520936 -0.000000052676 -1184.41780521016 -0.000000000802 -1184.41780521035 -0.000000000184 -1184.41780521035 0.000000000000 -1184.41780521 18 1.178768416071e+03 -7.130013956026e+03 2.584965161368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523304 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= 690000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 3.32D+02 8.21D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.23D+02 2.81D+00. 147 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.33D-01 5.64D-02. 147 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.46D-04 8.85D-04. 93 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.21D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 4.14D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.85D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 689 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.103 11.348 241.113 -28.453 5.124 192.228 354.165 17.996 400.713 -92.843 7.001 406.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7200.100S 2017-11-29T09:35:21.000+01:00 -18.81123 -18.80046 -18.76648 -18.76227 -18.75500 -13.99455 -13.99292 -10.03469 -10.02158 -9.99873 -9.95279 -9.95158 -9.93304 -9.93063 -9.92801 -9.92754 -9.92455 -9.92290 -9.92101 -9.91893 -9.91812 -9.91632 -9.91209 -9.90933 -9.88986 -1.01607 -1.00016 -0.95760 -0.93541 -0.92357 -0.86024 -0.82695 -0.79441 -0.72911 -0.70713 -0.69941 -0.69234 -0.68864 -0.66685 -0.64268 -0.59513 -0.58213 -0.57906 -0.57160 -0.56087 -0.53567 -0.50698 -0.49454 -0.48516 -0.47729 -0.46039 -0.45450 -0.44481 -0.42923 -0.42397 -0.42384 -0.41726 -0.41350 -0.40804 -0.40582 -0.40202 -0.39778 -0.39125 -0.38958 -0.38415 -0.38140 -0.37035 -0.36481 -0.35698 -0.35314 -0.34816 -0.34220 -0.33625 -0.33533 -0.33267 -0.32534 -0.32343 -0.31894 -0.31659 -0.31228 -0.30157 -0.29898 -0.29444 -0.28366 -0.27544 -0.25129 -0.24571 -0.24239 -0.23533 -0.22460 -0.21233 -0.16746 -0.16178 -0.10450 -0.05466 -0.05197 -0.04378 -0.01622 0.03693 0.05365 0.07460 0.08349 0.08841 0.09168 0.09343 0.09555 0.10192 0.10409 0.11307 0.11531 0.11850 0.12317 0.12545 0.12896 0.13055 0.13765 0.14410 0.14685 0.14938 0.15334 0.15779 0.16005 0.16369 0.16642 0.16897 0.17643 0.18107 0.18363 0.19100 0.19549 0.19754 0.20259 0.20676 0.21293 0.21426 0.21730 0.21954 0.22164 0.22904 0.23130 0.24322 0.25351 0.25557 0.26089 0.26432 0.26978 0.27164 0.27544 0.28104 0.28282 0.29436 0.29601 0.30570 0.31029 0.31430 0.31563 0.32374 0.33073 0.34124 0.34718 0.35150 0.35449 0.35831 0.36288 0.36411 0.36763 0.37033 0.37372 0.38207 0.38901 0.39212 0.39403 0.39763 0.40398 0.40940 0.41379 0.42153 0.42537 0.43014 0.44232 0.45620 0.46201 0.46998 0.47728 0.48332 0.48797 0.49540 0.49695 0.50758 0.51169 0.51950 0.52942 0.53666 0.54518 0.57063 0.57159 0.58546 0.60150 0.60264 0.61146 0.62295 0.64370 0.65834 0.66995 0.67422 0.69225 0.71641 0.72661 0.73491 0.74273 0.76549 0.77060 0.79322 0.80151 0.80600 0.82082 0.82946 0.83450 0.84962 0.86972 0.87479 0.87699 0.88007 0.89803 0.90140 0.91546 0.91826 0.92992 0.93444 0.94747 0.95724 0.95987 0.97181 0.98940 0.99448 1.00281 1.02035 1.02171 1.04052 1.04462 1.05211 1.06866 1.08232 1.09189 1.10340 1.10963 1.11792 1.12649 1.12736 1.13681 1.15387 1.16204 1.17375 1.18723 1.21532 1.22696 1.24234 1.26869 1.27736 1.28527 1.30839 1.33462 1.36499 1.43474 1.47840 1.50058 1.53447 1.57316 1.64605 1.66949 1.69283 1.72194 1.73243 22.29313 22.40183 22.44270 22.48817 22.49072 22.52526 22.53808 22.57742 22.58712 22.59550 22.61388 22.61703 22.65346 22.65775 22.67112 22.68308 22.70335 22.76167 31.53291 31.54291 41.45210 41.50984 41.53968 41.54142 41.54858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N 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 -0.403935 -0.252504 -0.271470 -0.227792 -0.240554 -0.111866 -0.096994 -0.376706 -0.362521 -0.386986 -0.365722 -0.140181 -0.577550 -0.434433 0.161772 0.150109 0.286619 0.286856 -0.339374 -0.347630 -0.256724 -0.245826 -0.228663 -0.221684 -0.662600 0.200308 0.235588 0.205392 0.221250 0.212280 0.189188 0.185294 0.239268 0.262676 0.265658 0.255004 0.231048 0.208825 0.373761 0.249440 0.277406 0.233744 0.220921 0.233118 0.234946 0.235247 0.254723 0.226541 0.214732 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 24 25 O O O O O N N C C C C C C C C C C C C C C C C C C -0.030174 -0.252504 -0.271470 -0.227792 -0.240554 -0.111866 -0.096994 0.059190 0.064121 0.014482 0.058840 0.122495 -0.056888 0.005440 0.161772 0.150109 0.286619 0.286856 -0.089934 -0.070224 0.197941 -0.012708 0.006283 0.013563 0.033396 0.00000 -8.35579915e-01 -1.72630426e-01 -2.80900559e-01 2.35102503e+02 1.13477710e+01 2.41112999e+02 -2.84527920e+01 5.12423462e+00 1.92227711e+02 -11.3161 -5.9710 -0.0010 -0.0006 -0.0003 3.1397 11.6720 15.5325 25.7256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9362 14.3221 25.4176 32.7583 41.3600 47.7896 52.5792 60.0258 75.6561 82.8882 88.9652 105.1250 139.5396 146.2221 173.9918 183.8449 199.5887 209.5538 242.3552 262.9697 273.8234 300.9485 308.0139 319.3941 339.0797 367.8325 379.3225 391.5627 400.4540 412.0723 431.4404 456.8908 478.2293 522.3670 554.8541 579.1733 607.7554 613.1994 616.1405 641.7125 647.8919 695.9981 697.8432 699.4917 739.5064 749.0605 769.1686 774.7396 784.4460 815.2204 848.6689 859.0230 885.3331 904.4135 918.1312 937.1630 948.9477 975.6561 987.9705 989.8659 992.7264 1004.5745 1010.4551 1015.0737 1021.3937 1026.5370 1042.7739 1055.8215 1072.9787 1082.9201 1087.2316 1096.1539 1112.5441 1129.9991 1144.6361 1152.4277 1155.4517 1173.9594 1182.6308 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