Gaussian 09 GINC-KIMIK2023 CBGUSER 000216124 EM64L-G09RevD.01 22-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 334.26229999999975 0 1 AuxInfo=1/0/N:27,25,26,21,23,22,24,10,12,11,13,17,18,19,20,16,15,6,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s15;s14;s14;s3s17;s3s18;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28968.inp" -scrdir="/scratch/" chk=000216124.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 000216124 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 9 15 9 16 19 20 5 6 7 8 6 9 28 29 30 10 12 11 13 21 31 22 32 23 33 24 34 17 18 27 35 16 36 37 38 39 19 40 41 20 42 43 44 45 46 47 25 48 26 49 25 50 26 51 52 53 54 55 56 1.38 1.4603 1.2074 1.4971 1.5012 1.5004 1.5415 1.5213 1.4975 1.499 1.5171 1.4895 1.1021 1.0929 1.0887 1.4024 1.4021 1.4021 1.4024 1.397 1.0914 1.3976 1.0884 1.3977 1.0882 1.3973 1.0897 1.5411 1.5412 1.5316 1.1175 1.5347 1.1026 1.1049 1.1128 1.1109 1.5362 1.1079 1.1043 1.537 1.1042 1.1082 1.112 1.1116 1.1112 1.112 1.3989 1.0888 1.3986 1.0888 1.3986 1.0887 1.3989 1.0889 1.0882 1.0882 1.0958 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 16 16 19 5 5 6 6 7 4 4 6 6 9 4 4 5 5 29 4 4 10 4 4 11 1 1 2 7 7 21 8 8 22 7 7 23 8 8 24 17 17 17 18 18 27 1 1 1 16 16 36 3 3 3 15 15 38 14 14 14 19 19 40 14 14 14 20 20 42 3 3 3 17 17 44 3 3 3 18 18 46 10 10 25 11 11 26 12 12 25 13 13 26 21 21 23 22 22 24 14 14 14 54 54 55 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 19 20 20 7 8 7 8 8 9 28 9 28 28 29 30 29 30 30 10 12 12 11 13 13 2 5 5 21 31 31 22 32 32 23 33 33 24 34 34 18 27 35 27 35 35 16 36 37 36 37 37 15 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 54 55 56 55 56 56 118.0203 110.7253 111.0503 111.1013 120.1646 117.3037 119.7904 119.2385 111.837 120.5131 117.3466 119.0399 119.1775 112.0075 119.2643 120.0571 118.6048 119.0723 110.9006 120.1413 119.8153 120.0254 119.9343 120.0261 120.0312 121.9286 108.2078 129.8468 119.8528 119.8786 120.2675 119.832 120.0221 120.1452 119.8236 120.0521 120.1243 119.8359 119.9454 120.2181 108.9661 110.9407 108.7188 110.9098 108.732 108.5186 109.0579 109.0635 101.676 112.8526 112.7418 110.8047 106.5316 114.0334 111.1029 109.8984 109.1109 106.1235 110.9443 109.7323 110.5552 109.4703 109.6819 106.3464 111.0761 110.546 109.6678 109.6829 109.3807 106.3703 109.8159 107.8291 112.7083 109.5983 110.0545 106.7327 109.7559 112.7506 107.7453 109.9931 109.3207 107.1721 120.1768 119.8397 119.9835 120.1854 119.8406 119.9739 120.1883 119.8368 119.9749 120.1854 119.8343 119.9802 119.933 120.034 120.0329 119.9294 120.0408 120.0296 111.8045 111.3414 111.3818 107.3183 107.3477 107.4095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 15 15 9 9 9 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 28 28 4 4 6 6 28 28 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 18 18 18 27 27 27 35 35 35 17 17 17 27 27 27 35 35 35 17 17 17 18 18 18 35 35 35 1 1 1 36 36 36 37 37 37 14 14 14 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 10 10 48 48 11 11 49 49 12 12 50 50 13 13 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 2 5 16 36 37 15 38 39 15 38 39 17 44 45 17 44 45 18 46 47 18 46 47 9 28 9 28 29 30 29 30 10 12 10 12 10 12 11 13 11 13 11 13 29 30 29 30 1 2 1 2 1 2 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 19 40 41 19 40 41 19 40 41 20 42 43 20 42 43 20 42 43 54 55 56 54 55 56 54 55 56 3 38 39 3 38 39 3 38 39 3 44 45 3 44 45 3 44 45 3 46 47 3 46 47 3 46 47 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 53 1.8156 -179.5413 -77.1761 46.4729 163.5472 -90.8876 30.5177 150.3869 145.1894 -93.4054 26.4639 176.2839 56.916 -60.6286 -59.8223 -179.1902 63.2652 -176.6245 60.3816 -57.6748 59.667 -63.3269 178.6167 -0.9604 141.6462 -142.6062 0.0004 1.0483 -141.7717 145.3052 2.4852 -55.9856 125.5546 -125.7351 55.8052 87.5723 -90.8875 -124.902 56.1523 -56.4916 124.5627 90.4055 -88.5402 -0.8366 139.347 -144.0543 -3.8706 96.4967 -85.0032 166.3998 -15.1002 -47.9253 130.5747 -178.5556 1.8325 -0.0991 -179.711 178.5865 -1.3941 0.125 -179.8557 -179.2099 0.4832 -0.2643 179.4289 179.2297 -0.5105 0.285 -179.4552 0.0459 -179.9398 179.6563 -0.3295 0.0548 179.9452 -179.638 0.2524 -0.0979 179.8682 179.8827 -0.1512 -0.0963 -179.9717 179.6431 -0.2322 -56.0823 65.0121 -177.998 -178.4661 -57.3716 59.6183 62.2765 -176.6291 -59.6392 56.0413 178.0417 -64.9836 178.4437 -59.556 57.4187 -62.3092 59.6911 176.6658 60.6045 -59.4307 -179.2949 -60.6427 179.3221 59.4579 179.9821 59.9469 -59.9173 -171.0329 64.9638 -51.0117 67.5959 -56.4074 -172.3829 -58.887 177.1097 61.1342 58.1552 176.4339 -66.481 -63.0935 55.1852 172.2703 -179.4206 -61.1419 55.9432 -57.9819 66.6241 -175.9573 179.5168 -55.8772 61.5414 63.2117 -172.1822 -54.7637 -0.0187 -179.9596 179.967 0.0262 0.1337 179.9864 -179.7566 0.0962 0.0448 179.9856 -179.9212 0.0196 -0.1128 -179.9656 179.7624 -0.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 336 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 18969 LenP2D= 57223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.30D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00273 0.00285 0.00342 0.00461 0.00490 0.00495 0.00700 0.00758 0.01064 0.01407 0.01555 0.01568 0.01975 0.02056 0.02062 0.02084 0.02090 0.02094 0.02095 0.02101 0.02106 0.02106 0.02108 0.02110 0.02113 0.02114 0.02116 0.02117 0.02118 0.02133 0.02235 0.02454 0.02725 0.02845 0.03388 0.03716 0.03858 0.03932 0.04211 0.04416 0.04503 0.04579 0.04846 0.04947 0.04970 0.05336 0.05453 0.05532 0.05582 0.05617 0.05774 0.05842 0.06196 0.07236 0.08064 0.08090 0.08717 0.08817 0.08916 0.09084 0.09433 0.09490 0.10302 0.11698 0.11862 0.12401 0.12617 0.13783 0.14123 0.15929 0.15959 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16007 0.16010 0.16029 0.16046 0.16400 0.16810 0.17500 0.18824 0.19608 0.20061 0.21988 0.21998 0.22001 0.22010 0.22419 0.23345 0.23493 0.23555 0.23580 0.24875 0.24949 0.25160 0.25711 0.26401 0.27356 0.27558 0.27835 0.28407 0.29067 0.29223 0.29467 0.29595 0.31317 0.31831 0.31978 0.32270 0.32395 0.32415 0.32439 0.32460 0.32533 0.32626 0.32792 0.32843 0.33009 0.33162 0.33211 0.33282 0.33353 0.33510 0.33642 0.33673 0.34170 0.34216 0.34345 0.34500 0.34660 0.34863 0.34944 0.34955 0.34958 0.34965 0.34991 0.35014 0.35022 0.35032 0.35184 0.39198 0.41668 0.41689 0.41710 0.41904 0.45343 0.45431 0.45571 0.45779 0.45865 0.45887 0.46060 0.47838 0.50212 0.96271 RFO step: Lambda=-3.64671847D-08. 1 2 0.00126788 0.00000061 0.00000034 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.65286 2.82082 2.37043 2.79661 2.80854 2.80415 2.96201 2.88168 2.86843 2.87288 2.90505 2.81188 2.06468 2.06847 2.06693 2.68036 2.67461 2.68039 2.67759 2.66588 2.07239 2.66768 2.07225 2.67020 2.07132 2.67107 2.07208 2.92691 2.92774 2.91536 2.10289 2.91171 2.08512 2.07902 2.10812 2.08880 2.91186 2.09420 2.09364 2.91425 2.09393 2.09448 2.08777 2.12110 2.12176 2.09027 2.67394 2.07108 2.67386 2.07106 2.67061 2.07100 2.67128 2.07099 2.07087 2.07073 2.09220 2.09071 2.09078 2.02678 1.96870 1.98820 1.94415 2.09117 2.01932 2.09031 2.05961 1.98399 2.09786 2.01554 2.06622 2.06407 1.99981 2.05378 2.06806 2.00583 2.04308 2.02436 2.09162 2.11585 2.07450 2.08365 2.12415 2.07450 2.15265 1.91971 2.21073 2.10559 2.08617 2.09143 2.10596 2.08234 2.09488 2.10584 2.08566 2.09166 2.10482 2.08647 2.09188 1.90305 1.95305 1.87985 1.95189 1.88010 1.89307 1.92595 1.90029 1.82925 1.94091 1.93653 1.92755 1.91516 1.96366 1.90505 1.90586 1.89849 1.87425 1.94392 1.90599 1.92342 1.90209 1.90931 1.87779 1.94697 1.92462 1.90357 1.91016 1.89824 1.87880 1.93577 1.90202 1.92986 1.92468 1.90593 1.86434 1.93226 1.94361 1.89203 1.90140 1.92018 1.87346 2.09700 2.09210 2.09408 2.09671 2.09223 2.09424 2.09688 2.09161 2.09468 2.09756 2.09112 2.09451 2.08655 2.09828 2.09835 2.08682 2.09810 2.09827 1.93225 1.94229 1.94328 1.87993 1.88059 1.88288 -0.02451 3.13052 -1.52830 0.60648 2.66903 -1.48732 0.63828 2.71696 2.55733 -1.60025 0.47843 2.99032 0.86834 -1.17583 -1.03155 3.12965 1.08548 -3.00276 1.16217 -0.89503 1.02941 -1.08884 3.13715 -0.03830 2.47754 -2.51886 -0.00302 0.07457 -2.50760 2.62106 0.03890 -1.28515 1.91003 -2.50464 0.69053 1.20789 -1.88012 -2.36911 0.81819 -1.18822 1.99909 1.39319 -1.70269 -0.01116 2.45425 -2.55629 -0.09087 2.15971 -0.96788 -2.92772 0.22787 -0.36141 2.79419 -3.09542 0.04560 -0.00614 3.13488 3.09094 -0.05845 0.00241 3.13621 -3.10037 0.03770 -0.00318 3.13489 3.09856 -0.04786 0.00245 3.13921 0.00671 -3.13525 -3.13430 0.00692 0.00305 -3.13977 -3.13499 0.00537 0.00074 3.13815 -3.13303 0.00438 -0.00159 3.14002 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0.00001 0.00001 -0.00042 -0.00022 0.00092 0.00101 0.00092 -0.00007 -0.00019 -0.00011 -0.00045 -0.00057 -0.00048 -0.00029 -0.00033 -0.00031 0.00012 0.00008 0.00011 0.00016 0.00020 0.00018 -0.00019 -0.00015 -0.00017 -0.00022 -0.00023 -0.00034 -0.00035 -0.00033 -0.00007 -0.00021 0.00005 -0.00109 -0.00119 -0.00106 -0.00116 -0.00107 -0.00117 0.00107 0.00112 0.00097 0.00102 0.00104 0.00109 0.00022 0.00015 0.00012 0.00005 -0.00060 -0.00039 -0.00077 -0.00056 -0.00061 -0.00040 -0.00012 -0.00010 -0.00002 0.00000 0.00011 0.00011 0.00001 0.00001 0.00007 0.00010 0.00001 0.00004 -0.00008 -0.00023 -0.00003 -0.00018 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00017 0.00012 -0.00007 -0.00008 -0.00004 -0.00004 -0.00006 -0.00002 -0.00004 -0.00006 -0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00002 -0.00036 -0.00036 -0.00038 -0.00034 -0.00034 -0.00035 -0.00039 -0.00038 -0.00040 -0.00052 -0.00040 -0.00042 -0.00065 -0.00053 -0.00055 -0.00050 -0.00039 -0.00040 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00004 -0.00004 0.00013 0.00010 0.00009 0.00014 0.00011 0.00010 0.00013 0.00010 0.00009 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00006 0.00003 2.65277 2.82082 2.37045 2.79653 2.80848 2.80414 2.96213 2.88162 2.86843 2.87282 2.90506 2.81196 2.06467 2.06846 2.06695 2.68035 2.67462 2.68038 2.67761 2.66587 2.07238 2.66769 2.07226 2.67020 2.07131 2.67105 2.07209 2.92693 2.92771 2.91537 2.10289 2.91175 2.08514 2.07902 2.10809 2.08880 2.91186 2.09420 2.09362 2.91426 2.09394 2.09448 2.08777 2.12112 2.12178 2.09025 2.67393 2.07108 2.67385 2.07106 2.67061 2.07100 2.67129 2.07099 2.07087 2.07073 2.09221 2.09070 2.09078 2.02671 1.96876 1.98839 1.94426 2.09110 2.01923 2.09033 2.05943 1.98417 2.09775 2.01561 2.06607 2.06425 1.99984 2.05396 2.06798 2.00607 2.04306 2.02415 2.09165 2.11585 2.07447 2.08379 2.12402 2.07449 2.15264 1.91975 2.21071 2.10559 2.08619 2.09140 2.10595 2.08233 2.09490 2.10586 2.08567 2.09163 2.10484 2.08643 2.09190 1.90306 1.95300 1.87984 1.95189 1.88012 1.89310 1.92614 1.90031 1.82920 1.94087 1.93647 1.92749 1.91504 1.96364 1.90518 1.90584 1.89852 1.87426 1.94389 1.90596 1.92341 1.90210 1.90931 1.87784 1.94698 1.92461 1.90357 1.91015 1.89824 1.87881 1.93579 1.90201 1.92984 1.92470 1.90591 1.86433 1.93229 1.94360 1.89206 1.90137 1.92017 1.87347 2.09702 2.09209 2.09408 2.09672 2.09223 2.09424 2.09688 2.09160 2.09469 2.09754 2.09112 2.09452 2.08654 2.09827 2.09838 2.08682 2.09809 2.09828 1.93221 1.94229 1.94328 1.87996 1.88060 1.88289 -0.02494 3.13030 -1.52738 0.60749 2.66995 -1.48739 0.63809 2.71686 2.55688 -1.60082 0.47794 2.99003 0.86800 -1.17614 -1.03143 3.12973 1.08559 -3.00260 1.16238 -0.89484 1.02923 -1.08898 3.13698 -0.03851 2.47731 -2.51920 -0.00337 0.07424 -2.50767 2.62085 0.03895 -1.28624 1.90884 -2.50571 0.68937 1.20682 -1.88129 -2.36804 0.81931 -1.18725 2.00011 1.39423 -1.70160 -0.01094 2.45440 -2.55617 -0.09083 2.15910 -0.96828 -2.92849 0.22731 -0.36202 2.79379 -3.09553 0.04550 -0.00616 3.13488 3.09105 -0.05834 0.00242 3.13622 -3.10030 0.03780 -0.00317 3.13494 3.09848 -0.04809 0.00241 3.13903 0.00673 -3.13526 -3.13430 0.00690 0.00307 -3.13976 -3.13500 0.00534 0.00074 3.13817 -3.13303 0.00440 -0.00157 3.13999 -3.13817 0.00340 -0.93491 1.16669 -3.05730 -3.10342 -1.00182 1.05738 1.10065 -3.08093 -1.02174 0.93651 3.06289 -1.16065 3.10568 -1.05112 1.00852 -1.09887 1.02751 3.08715 1.07089 -1.01930 -3.12065 -1.07008 3.12291 1.02156 -3.14103 1.05197 -1.04938 3.09765 0.93795 -1.10250 0.98681 -1.17289 3.06984 -1.16586 2.95763 0.91717 0.99062 3.09928 -1.14042 -1.11325 0.99541 3.03890 3.12118 -1.05334 0.99015 -0.99097 1.15197 -3.08195 -3.12568 -0.98275 1.06652 1.10932 -3.03092 -0.98165 -0.00347 3.14091 3.13852 -0.00029 -0.00217 3.14140 3.14067 0.00105 -0.00024 3.13857 -3.13766 0.00114 0.00142 3.14104 -3.14014 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.008912 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.027065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 9 15 9 16 19 20 5 6 7 8 6 9 28 29 30 10 12 11 13 21 31 22 32 23 33 24 34 17 18 27 35 16 36 37 38 39 19 40 41 20 42 43 44 45 46 47 25 48 26 49 25 50 26 51 52 53 54 55 56 1.4038 1.4927 1.2544 1.4799 1.4862 1.4839 1.5674 1.5249 1.5179 1.5203 1.5373 1.488 1.0926 1.0946 1.0938 1.4184 1.4153 1.4184 1.4169 1.4107 1.0967 1.4117 1.0966 1.413 1.0961 1.4135 1.0965 1.5489 1.5493 1.5427 1.1128 1.5408 1.1034 1.1002 1.1156 1.1053 1.5409 1.1082 1.1079 1.5422 1.1081 1.1083 1.1048 1.1224 1.1228 1.1061 1.415 1.096 1.4149 1.096 1.4132 1.0959 1.4136 1.0959 1.0959 1.0958 1.1071 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 16 16 19 5 5 6 6 7 4 4 6 6 9 4 4 5 5 29 4 4 10 4 4 11 1 1 2 7 7 21 8 8 22 7 7 23 8 8 24 17 17 17 18 18 27 1 1 1 16 16 36 3 3 3 15 15 38 14 14 14 19 19 40 14 14 14 20 20 42 3 3 3 17 17 44 3 3 3 18 18 46 10 10 25 11 11 26 12 12 25 13 13 26 21 21 23 22 22 24 14 14 14 54 54 55 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 19 20 20 7 8 7 8 8 9 28 9 28 28 29 30 29 30 30 10 12 12 11 13 13 2 5 5 21 31 31 22 32 32 23 33 33 24 34 34 18 27 35 27 35 35 16 36 37 36 37 37 15 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 54 55 56 55 56 56 116.1257 112.7981 113.9156 111.3919 119.8152 115.6983 119.7657 118.0067 113.674 120.1987 115.4817 118.3858 118.2622 114.5808 117.6728 118.491 114.9256 117.0598 115.9871 119.8409 121.2295 118.8599 119.3844 121.7048 118.8601 123.338 109.9912 126.6657 120.6412 119.5286 119.8302 120.6624 119.3094 120.0279 120.6555 119.4997 119.8433 120.5975 119.5459 119.8561 109.0367 111.9018 107.7077 111.8349 107.7216 108.4652 110.3489 108.8786 104.8085 111.2057 110.9549 110.4404 109.7305 112.5097 109.1512 109.1978 108.7756 107.3867 111.3785 109.205 110.2037 108.9816 109.3954 107.5896 111.553 110.2728 109.0666 109.4442 108.7614 107.6474 110.9114 108.9778 110.5727 110.2759 109.2017 106.8186 110.7106 111.3609 108.4052 108.9425 110.0184 107.3415 120.1494 119.8685 119.9821 120.1327 119.876 119.9912 120.1425 119.8406 120.0164 120.1812 119.8122 120.0065 119.5504 120.2226 120.2268 119.5658 120.2122 120.2219 110.7099 111.2849 111.3415 107.7123 107.7498 107.8812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 15 15 9 9 9 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 28 28 4 4 6 6 28 28 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 18 18 18 27 27 27 35 35 35 17 17 17 27 27 27 35 35 35 17 17 17 18 18 18 35 35 35 1 1 1 36 36 36 37 37 37 14 14 14 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 10 10 48 48 11 11 49 49 12 12 50 50 13 13 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 2 5 16 36 37 15 38 39 15 38 39 17 44 45 17 44 45 18 46 47 18 46 47 9 28 9 28 29 30 29 30 10 12 10 12 10 12 11 13 11 13 11 13 29 30 29 30 1 2 1 2 1 2 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 19 40 41 19 40 41 19 40 41 20 42 43 20 42 43 20 42 43 54 55 56 54 55 56 54 55 56 3 38 39 3 38 39 3 38 39 3 44 45 3 44 45 3 44 45 3 46 47 3 46 47 3 46 47 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 -1.4044 179.3658 -87.5649 34.7488 152.9241 -85.2171 36.5709 155.6706 146.5242 -91.6878 27.4119 171.3326 49.752 -67.3702 -59.1037 179.3157 62.1935 -172.0456 66.5877 -51.2812 58.9811 -62.3857 179.7455 -2.1943 141.9526 -144.3202 -0.1733 4.2726 -143.6748 150.1759 2.2285 -73.6334 109.4365 -143.5053 39.5646 69.207 -107.7231 -135.74 46.879 -68.0798 114.5392 79.8239 -97.5571 -0.6395 140.6182 -146.4644 -5.2067 123.7422 -55.4556 -167.7462 13.0561 -20.7071 160.0952 -177.3543 2.6126 -0.3516 179.6153 177.0978 -3.3488 0.1383 179.6916 -177.6381 2.1603 -0.1822 179.6162 177.5344 -2.7423 0.1401 179.8634 0.3847 -179.6368 -179.5821 0.3964 0.175 -179.8954 -179.622 0.3077 0.0422 179.803 -179.5096 0.2511 -0.0909 179.9099 -179.8133 0.1874 -53.5625 66.8514 -175.1678 -177.8106 -57.3966 60.5841 63.0649 -176.5212 -58.5405 53.6567 175.4897 -66.5019 177.9442 -60.2229 57.7856 -62.9618 58.8712 176.8796 61.3782 -58.3808 -178.7783 -61.292 178.9491 58.5515 -179.9454 60.2956 -60.1019 177.5123 53.7639 -63.1447 56.5774 -67.171 175.9204 -66.7698 169.4818 52.5732 56.7601 177.5763 -65.3402 -63.7852 57.0309 174.1145 178.834 -60.3498 56.7337 -56.786 65.9971 -176.5877 -179.0965 -56.3135 61.1017 63.5519 -173.665 -56.2498 -0.1987 179.962 179.8228 -0.0165 -0.1221 179.9891 179.9483 0.0595 -0.0132 179.8261 -179.7736 0.0658 0.0805 179.9692 -179.9203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.43000 -0.06944 0.58549 -0.19184 -0.21226 -0.26694 0.61743 -0.38468 -0.83481 -0.33907 0.03827 -0.01557 -0.06537 0.06613 0.05686 -0.08201 -0.09910 0.14784 0.04890 0.25146 -0.35382 -0.09748 0.02407 -0.28033 0.20396 0.14732 -0.36684 -0.37137 -0.35835 0.11610 0.49005 -0.19350 -0.11391 -0.53890 -0.40744 0.52243 -0.16135 0.03796 -0.02444 0.05940 -0.25600 -0.35400 -0.32819 0.32205 -0.12033 0.03873 0.54846 -0.46272 -0.04272 -0.00155 0.26270 0.05014 -0.17534 -0.10934 0.18162 0.01412 -0.04575 -0.06652 -0.09918 -0.04162 -0.10870 -0.39314 -0.68672 -0.30988 -0.26305 -0.24583 0.07375 -0.02414 0.37634 0.04381 -0.06825 -0.16949 0.01653 -0.24001 -0.26091 0.25618 -0.92082 -0.38290 -0.15381 0.02198 0.01002 -0.06498 -0.00618 0.03692 -0.04737 -0.00273 0.04498 0.09682 0.05097 -0.08072 -0.01216 -0.35564 -0.02173 -0.20249 0.24894 0.16608 0.06543 0.56150 0.19056 0.16162 0.11605 0.04094 0.06962 -0.32780 0.03673 -0.43302 0.34499 0.45319 -0.63178 0.23601 0.40079 0.26816 0.23967 -0.12144 -0.18243 0.70686 0.14431 -0.23711 -0.17317 0.05214 -0.51908 0.12085 -0.36351 1.57507 0.05285 -0.31288 -1.16410 0.33858 -0.09734 0.04126 0.27904 -0.04993 0.53504 -1.08508 -0.40234 0.37088 -0.38849 0.17801 0.58486 0.18928 0.02040 0.02282 -0.33619 0.46207 0.10021 0.05399 0.01100 -0.12564 0.06276 0.00180 0.09569 -0.01474 -0.02912 0.02411 0.24665 0.03326 -0.04415 -0.00779 0.00100 -0.02153 -0.04758 0.03410 -0.00322 -0.00125 0.00206 0.00284 0.05513 -0.01145 -0.02290 -0.05926 0.03074 -0.11099 0.00925 0.03086 -0.01430 -0.00179 -0.00179 0.00134 -0.00170 0.00008 -0.00064 0.00411 -0.00072 -0.00259 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.2288 -0.4781 -0.8332 0.9875 -144.0195 -155.3698 -158.1964 -1.6585 3.7305 2.9033 8.5090 -2.8412 -5.6678 -1.6585 3.7305 2.9033 67.7723 79.5851 -25.2297 14.0312 -35.9028 26.6648 51.0845 16.5183 13.6081 5.8289 -17317.0730 -2169.2062 -1725.6802 226.4200 246.4433 460.6650 -415.7546 237.6168 -387.5866 -3379.6012 -3105.0637 -668.4668 -38.0316 173.1802 103.8908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,10,12,11,13,17,18,19,20,16,15,6,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s15;s14;s14;s3s17;s3s18;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3747931 0.0703489 0.0636994 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= 304 304 304 304 304 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 18731 LenP2D= 56331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.88D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 301 302 302 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1135.09081655379 -1135.17281778477 -0.082001230980 -1135.43006003391 -0.257242249143 -1134.25251076881 1.177549265102 -1135.45375591245 -1.201245143645 -1135.58030629627 -0.126550383823 -1135.58177801045 -0.001471714176 -1135.58235315032 -0.000575139868 -1135.58241572025 -0.000062569934 -1135.58242090827 -0.000005188014 -1135.58253976594 -0.000118857675 -1135.58254662892 -0.000006862978 -1135.58254470571 0.000001923212 -1135.58254701325 -0.000002307543 -1135.58254705231 -0.000000039064 -1135.58254705421 -0.000000001894 -1135.58254705453 -0.000000000322 -1135.58254705456 -0.000000000028 -1135.58254705 18 1.130732174437e+03 -7.348282722370e+03 2.728994014384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. -8.99972601e-02 -1.88097885e-01 -3.27800918e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012459848 -0.002616904 -0.018824637 -0.021984916 0.009692991 0.066302622 -0.002780347 -0.017856749 0.009098923 0.000662558 -0.002934549 0.000586544 -0.004659874 -0.007796408 -0.000703807 0.005530254 -0.005441036 0.010733270 -0.004351929 -0.007201553 0.003057972 -0.006593371 -0.003985838 0.004738636 0.023794467 -0.010402782 -0.047835689 -0.003723443 -0.000380479 -0.006112681 0.002248469 0.000091600 0.003502577 0.002735128 -0.001084354 0.002271884 -0.004000524 0.001774129 -0.002661686 -0.002434514 0.001777209 -0.000779511 -0.000191612 -0.000949275 -0.006068200 -0.004189909 0.008554898 -0.005030569 0.001565651 0.000428397 0.002986302 0.000004364 -0.003547988 -0.000780343 0.006278377 0.010708232 -0.007358781 0.003776668 0.008761369 -0.009467196 -0.005204894 0.006012413 -0.005659381 0.009680373 -0.001951328 0.003566370 0.006687652 0.002403004 0.007583906 -0.003113702 0.001249225 -0.009933832 -0.000401554 0.010363183 0.002010699 0.007338830 -0.001834295 -0.007444178 -0.002744289 -0.001527050 0.002247246 0.004091029 0.003858091 0.002770754 -0.004802188 0.004843164 -0.000609322 0.002748111 -0.003916326 -0.005498972 -0.000886030 -0.001031657 -0.001835221 0.000404028 -0.000775740 0.005152719 0.002283683 -0.003902014 0.002798962 -0.004288177 0.000326503 -0.000494868 0.001749210 0.002191209 -0.002190177 -0.002834099 0.000791829 0.001323932 -0.007963932 -0.000040813 0.004167636 -0.002549907 0.002209493 0.000490315 -0.002091246 0.005098355 -0.001032589 0.000330686 -0.001335437 -0.001577067 -0.001025526 -0.000401488 0.002867980 -0.001998071 -0.002490962 0.000043674 0.001436314 0.000923925 0.001378807 -0.002039000 -0.002825865 -0.000765415 -0.000978384 -0.005235384 0.000923995 -0.000419504 -0.002717971 0.004788511 0.000063943 0.000717928 0.003285765 -0.002849795 0.003292499 -0.002449107 0.004721247 -0.001330574 0.001098643 0.002742481 0.001987585 0.003737738 -0.000943948 0.000126431 -0.004798937 -0.000061500 0.005140571 0.001325068 0.003632224 -0.001112542 -0.003643213 0.002874258 0.004973045 -0.004760172 -0.002428024 0.002886294 0.006422781 -0.005305641 -0.004556206 -0.002948681 0.066302622 0.008252953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1135.59860439141 -1135.59861339151 -0.000009000094 -1135.59861336595 0.000000025552 -1135.59861342918 -0.000000063227 -1135.59861343569 -0.000000006512 -1135.59861343702 -0.000000001321 -1135.59861343715 -0.000000000130 -1135.59861343724 -0.000000000098 -1135.59861344 8 1.129718157880e+03 -7.277139827992e+03 2.694099014706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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 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105.847346 105.839755 1.129718157880D+03 PT12878.400S 2017-11-23T00:07:30.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13233 0.85932 0.94406 0.89526 1.08162 1.20131 1.16266 0.26675 0.41222 0.30793 1.13244 0.85921 0.97322 0.83337 1.21071 1.07287 1.13207 0.36015 0.36626 0.24791 1.15952 0.83074 0.83727 0.78750 0.88931 1.06629 1.02007 0.07080 0.25378 0.17448 1.17417 0.81389 0.72796 0.54288 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0.51827 0.23227 0.51384 0.29272 0.51357 0.25606 0.51366 0.25197 0.51153 0.24819 0.51257 0.27240 0.51151 0.28621 0.51510 0.29069 0.51533 0.29147 0.51133 0.28745 0.51588 0.27216 0.51420 0.29620 0.51493 0.30375 0.51560 0.27404 0.52001 0.24917 0.51969 0.25163 0.51983 0.25208 0.51963 0.25083 0.51967 0.24925 0.51953 0.24855 0.51457 0.27152 0.51545 0.26857 0.51557 0.26899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263443 -0.188225 -0.089764 0.026274 -0.324106 -0.620802 0.474392 0.488993 0.188206 -0.407078 -0.429115 -0.429042 -0.406934 -0.009778 -0.323347 -0.346449 -0.420607 -0.415104 -0.387405 -0.396395 -0.250182 -0.233214 -0.239091 -0.246484 -0.247834 -0.243947 -0.742745 0.276221 0.257315 0.245291 0.256553 0.237693 0.237604 0.249466 0.193433 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H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13241 0.85926 0.94979 0.90858 1.04511 1.22323 1.14219 0.25481 0.44143 0.31805 1.13253 0.85914 0.97554 0.85691 1.22787 1.05385 1.09571 0.40589 0.35054 0.28321 1.15938 0.83092 0.82747 0.75300 0.89142 1.06638 1.05773 0.04932 0.24121 0.20181 1.17425 0.81391 0.72773 0.55821 0.83860 0.87552 0.90624 0.04488 -0.01232 0.05467 1.17419 0.81408 0.72903 0.60835 0.83702 0.91169 0.92301 0.03797 0.17493 0.14759 1.17422 0.81426 0.73132 0.66069 0.89457 0.91220 0.87639 0.20621 0.20728 0.12748 1.17438 0.81384 0.75319 0.44392 0.78592 0.88635 0.91474 0.17228 -0.17805 -0.25281 1.17440 0.81385 0.75455 0.43084 0.89741 0.77364 0.91286 -0.19068 0.19565 -0.24970 1.17463 0.81388 0.80592 0.25429 0.86801 0.77439 0.79832 0.08482 0.13598 0.05576 1.17438 0.81398 0.75090 0.56733 0.77074 0.91925 0.92564 0.23892 0.03152 0.21024 1.17438 0.81399 0.75100 0.56492 0.90775 0.76525 0.93996 0.05384 0.23206 0.21108 1.17439 0.81400 0.75140 0.56834 0.77039 0.93084 0.91179 0.24336 0.11768 0.13960 1.17438 0.81401 0.75071 0.56562 0.93264 0.76781 0.91447 0.18550 0.24763 0.07514 1.17435 0.81420 0.72462 0.53388 0.85670 0.87502 0.87536 0.01323 0.06637 0.07869 1.17446 0.81405 0.75173 0.61892 0.69608 0.89473 0.98078 0.03434 0.13416 0.22041 1.17433 0.81420 0.73629 0.61935 0.81072 0.88059 0.94663 0.02124 0.12661 0.20993 1.17430 0.81418 0.72378 0.63154 0.85765 0.88223 0.91997 0.04911 0.15530 0.20271 1.17430 0.81418 0.72405 0.62995 0.87844 0.89631 0.88345 0.10952 0.15012 0.14531 1.17434 0.81418 0.73079 0.63867 0.92011 0.89581 0.81172 0.12937 0.16931 0.10010 1.17435 0.81419 0.73191 0.63192 0.82933 0.86455 0.92879 0.06414 0.14088 0.20724 1.17441 0.81413 0.75508 0.52352 0.76447 0.92716 0.91339 0.23695 0.07538 0.04577 1.17442 0.81413 0.75555 0.52326 0.92801 0.75929 0.91637 0.13774 0.24312 -0.02493 1.17441 0.81413 0.75492 0.52380 0.76539 0.91447 0.92480 0.23817 -0.02176 0.14294 1.17442 0.81412 0.75474 0.52664 0.90699 0.75834 0.93843 -0.03404 0.23781 0.16088 1.17442 0.81417 0.75511 0.53731 0.76494 0.93518 0.90192 0.22731 0.13040 0.00124 1.17442 0.81417 0.75519 0.53562 0.92089 0.76216 0.91914 0.08956 0.24020 0.02844 1.17427 0.81430 0.72511 0.70098 0.88506 0.90026 0.91616 0.17356 0.20346 0.23527 0.51184 0.20044 0.50810 0.22318 0.51186 0.23864 0.51601 0.25567 0.51549 0.25026 0.51662 0.25014 0.51594 0.23529 0.51578 0.29280 0.51138 0.25155 0.51513 0.24885 0.51224 0.26517 0.51554 0.27142 0.51141 0.28916 0.51348 0.29495 0.51358 0.29655 0.51131 0.29053 0.51770 0.26112 0.51056 0.31114 0.51083 0.31896 0.51757 0.27249 0.51635 0.26012 0.51600 0.25872 0.51638 0.26042 0.51617 0.25744 0.51610 0.25757 0.51588 0.25535 0.51015 0.28061 0.51090 0.27693 0.51100 0.27785 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274872 -0.241183 -0.078637 0.018314 -0.357857 -0.604623 0.486245 0.487174 0.233985 -0.402886 -0.414258 -0.421798 -0.427914 -0.012411 -0.319663 -0.339888 -0.410765 -0.405635 -0.384391 -0.387289 -0.230269 -0.226964 -0.231282 -0.238325 -0.242002 -0.239793 -0.728410 0.287729 0.268729 0.249502 0.228315 0.234248 0.233241 0.248763 0.191425 0.237070 0.236022 0.222597 0.213043 0.199421 0.191566 0.189871 0.198161 0.221175 0.178300 0.170204 0.209938 0.223527 0.225283 0.223203 0.226396 0.226335 0.228774 0.209235 0.212174 0.211148 0.00000 -9.51375829e-03 -3.45386752e-01 -2.40748078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0242 -0.8779 -0.6119 1.0704 -146.0798 -155.5756 -153.6129 -0.9357 1.3468 0.6557 5.6763 -3.8195 -1.8568 -0.9357 1.3468 0.6557 53.1929 79.4624 8.2905 12.7092 -44.5190 13.9825 52.5551 14.9203 16.5213 3.8560 -18248.2579 -2229.4380 -1641.6142 129.6320 269.7787 431.3382 -495.7491 366.2826 -442.4649 -3579.9058 -3269.6580 -652.3110 -82.0602 194.1247 84.8408 0 -1135.5986134 7.288E-9 1.232E-5 4.2201876,-2.8397091,-1.3804785,-0.6956338,1.0013241,0.4874875 C01 [X(C24H29N1O2)] -0.0095138 -0.3453868 -0.2407481 @ 0.000006165 0.000023890 -0.000014929 -0.000016297 0.000036720 0.000040798 0.000018276 -0.000009981 0.000028473 -0.000035807 0.000032184 -0.000003781 0.000026676 -0.000001819 -0.000022697 0.000009897 0.000027814 0.000011598 -0.000008111 -0.000002514 -0.000020542 0.000018991 -0.000038246 0.000043490 -0.000005604 -0.000058099 -0.000034158 0.000009016 -0.000007732 0.000010766 -0.000005640 -0.000003716 -0.000016385 -0.000003483 0.000011152 0.000007712 0.000010589 0.000012090 -0.000013999 -0.000009476 -0.000002344 -0.000007811 0.000011336 -0.000012941 0.000023653 -0.000001877 -0.000016357 0.000002869 0.000007699 0.000010889 0.000010253 -0.000000590 -0.000007611 0.000004070 0.000001948 0.000011393 -0.000020220 -0.000006618 0.000005974 -0.000027715 0.000002882 -0.000001421 0.000006453 -0.000001913 -0.000001037 -0.000006003 -0.000001219 -0.000010211 0.000000749 -0.000013243 0.000005721 0.000003940 -0.000003481 0.000004842 -0.000009476 0.000003447 -0.000002195 0.000010132 -0.000005904 0.000003296 0.000004497 -0.000005967 0.000006774 -0.000003515 0.000016647 -0.000007324 0.000008179 0.000002343 -0.000001938 0.000002304 -0.000001096 0.000004612 -0.000002461 -0.000000932 -0.000000811 0.000004893 -0.000002832 0.000001900 -0.000001029 -0.000005028 -0.000007555 0.000002933 0.000001981 0.000000578 0.000001360 0.000002575 0.000004609 -0.000004848 -0.000012885 -0.000003448 -0.000002579 -0.000012274 0.000011175 -0.000005823 0.000009200 0.000001579 -0.000004111 -0.000003709 -0.000002349 -0.000008390 0.000001849 -0.000005612 -0.000003272 0.000000483 -0.000002247 0.000001448 0.000001763 0.000002284 0.000000812 0.000000427 0.000000186 -0.000004351 -0.000004040 -0.000008504 0.000004264 -0.000000217 -0.000001676 0.000007707 -0.000002910 0.000001650 0.000004945 -0.000001305 -0.000000731 -0.000003226 0.000000393 0.000000037 0.000002165 0.000000364 0.000000447 -0.000001614 -0.000000048 -0.000001356 0.000002706 -0.000000607 0.000001561 -0.000004576 0.000001713 -0.000000772 0.000003370 0.000003605 0.000000091 -0.000004150 0.000000987 -0.000001559 -0.000001939 0.000001858 -0.000001342 -0.000002943 334.26229999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,10,12,11,13,17,18,19,20,16,15,6,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s15;s14;s14;s3s17;s3s18;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000216124 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:27,25,26,21,23,22,24,10,12,11,13,17,18,19,20,16,15,6,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s15;s14;s14;s3s17;s3s18;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1356.inp" -scrdir="/scratch/" chk=000216124-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 000216124 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000376 0.000077 0.068562 0.023077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.545712e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2317.7240487124 328 764 328 98 98 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 56 56 56 1.00e+00 60 F C24H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,10,12,11,13,17,18,19,20,16,15,6,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s15;s14;s14;s3s17;s3s18;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3747931 0.0703489 0.0636994 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= 24310 NPrTT= 122919 LenC2= 18731 LenP2D= 56331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.88D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 302 302 303 305 305 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1135.12226824659 -1135.28056759117 -0.158299344578 -1135.37257137280 -0.092003781634 -1134.50794897694 0.864622395860 -1135.51902582540 -1.011076848451 -1135.57702474924 -0.057998923842 -1135.59777094542 -0.020746196180 -1135.59831937697 -0.000548431552 -1135.59841996496 -0.000100587992 -1135.59845963845 -0.000039673485 -1135.59855126707 -0.000091628626 -1135.59855768195 -0.000006414873 -1135.59855336311 0.000004318837 -1135.59855876240 -0.000005399291 -1135.59855898419 -0.000000221788 -1135.59855898663 -0.000000002446 -1135.59855898691 -0.000000000278 -1135.59855898692 -0.000000000011 -1135.59855899 18 1.129718300227e+03 -7.277139803470e+03 2.694098895543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 939524096 MDV= 939302751 LenX= 939302751 LenY= 939194726 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523204 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= 630000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 3.90D+02 6.95D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.27D+02 2.16D+00. 168 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 3.94D-01 4.67D-02. 168 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.37D-04 7.58D-04. 100 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.14D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 2.44D-12 9.39D-08. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 2.00D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 783 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.319 -15.445 260.966 12.758 16.056 220.779 439.550 -14.900 472.725 36.412 66.847 452.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9745.600S 2017-11-23T00:48:44.000+01:00 -18.79804 -18.75194 -13.98477 -10.02169 -9.94324 -9.93752 -9.92337 -9.91908 -9.91816 -9.91431 -9.91372 -9.90988 -9.90885 -9.90797 -9.90784 -9.90724 -9.90599 -9.90561 -9.90224 -9.90209 -9.90177 -9.90068 -9.89987 -9.89537 -9.88468 -9.88319 -9.87736 -0.99716 -0.92138 -0.83747 -0.81563 -0.77253 -0.76645 -0.72983 -0.69184 -0.68078 -0.67568 -0.67317 -0.67186 -0.66960 -0.63291 -0.59999 -0.57690 -0.56065 -0.55609 -0.54536 -0.54122 -0.53729 -0.52298 -0.50633 -0.48850 -0.48419 -0.47741 -0.46315 -0.44509 -0.43585 -0.42855 -0.41429 -0.40712 -0.40505 -0.39897 -0.39583 -0.39476 -0.39143 -0.38864 -0.38743 -0.37810 -0.37460 -0.37387 -0.36864 -0.35856 -0.34915 -0.34469 -0.33944 -0.33691 -0.32995 -0.32733 -0.31790 -0.31679 -0.31463 -0.30832 -0.30148 -0.29795 -0.29713 -0.29384 -0.28733 -0.27849 -0.27316 -0.26541 -0.26005 -0.25827 -0.24727 -0.22951 -0.22774 -0.22264 -0.21799 -0.20975 -0.16071 -0.05258 -0.04419 -0.03740 -0.02998 -0.02609 0.04694 0.08048 0.08456 0.08583 0.08854 0.09277 0.09302 0.09597 0.10003 0.10460 0.10750 0.11300 0.11768 0.12521 0.13013 0.13141 0.13237 0.13597 0.13906 0.13950 0.14210 0.14460 0.14640 0.14791 0.14917 0.15304 0.16332 0.16810 0.17083 0.17414 0.17524 0.17860 0.18626 0.19345 0.19678 0.19741 0.20042 0.20416 0.20533 0.21188 0.21756 0.21857 0.22319 0.22385 0.22609 0.23241 0.23394 0.23685 0.24278 0.24848 0.25333 0.25535 0.26045 0.26703 0.26901 0.27346 0.28274 0.28823 0.29001 0.29494 0.30076 0.30565 0.30821 0.31875 0.32176 0.32438 0.32757 0.33243 0.33817 0.34517 0.34673 0.34972 0.35715 0.35881 0.36290 0.36523 0.36675 0.36781 0.37520 0.37615 0.38242 0.38585 0.38970 0.39354 0.39560 0.39818 0.40025 0.40357 0.40529 0.41226 0.41416 0.41779 0.42444 0.42760 0.43357 0.44120 0.44932 0.46080 0.46399 0.46584 0.47702 0.47873 0.47964 0.49299 0.49374 0.49659 0.50309 0.50585 0.50663 0.51388 0.53022 0.53672 0.54327 0.56443 0.56691 0.57537 0.58203 0.59542 0.59810 0.60766 0.61865 0.62509 0.62993 0.63701 0.64360 0.65944 0.67908 0.70304 0.71949 0.72396 0.73936 0.74321 0.75972 0.76971 0.78810 0.79568 0.81328 0.81748 0.83748 0.84998 0.86367 0.87949 0.88542 0.89805 0.91397 0.91961 0.92268 0.92579 0.93211 0.94379 0.94761 0.95279 0.95857 0.96461 0.97626 0.97835 0.99980 1.00302 1.01127 1.02241 1.03179 1.05244 1.05714 1.06600 1.07473 1.08452 1.08737 1.10158 1.12084 1.12255 1.13533 1.14188 1.15412 1.17585 1.17952 1.18376 1.19196 1.19753 1.20883 1.22112 1.23570 1.23728 1.24810 1.25645 1.27140 1.28699 1.31163 1.35104 1.38414 1.39463 1.43336 1.45325 1.48842 1.50240 1.51732 1.57419 1.73986 1.78442 22.28112 22.40199 22.43480 22.47646 22.52514 22.53630 22.55804 22.56385 22.58291 22.59074 22.59462 22.59493 22.63638 22.63896 22.65803 22.66694 22.68409 22.68645 22.69102 22.69163 22.69423 22.70198 22.77206 22.80135 31.55074 41.53362 41.57244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274829 -0.241101 -0.078383 0.018420 -0.357891 -0.604545 0.485579 0.487228 0.233874 -0.402887 -0.414211 -0.421533 -0.427923 -0.012310 -0.319704 -0.339965 -0.410662 -0.405814 -0.384477 -0.387237 -0.230220 -0.226979 -0.231221 -0.238288 -0.241976 -0.239849 -0.728405 0.287706 0.268725 0.249473 0.228411 0.234254 0.233253 0.248743 0.191419 0.237083 0.236059 0.222624 0.213059 0.199384 0.191532 0.189884 0.198176 0.221162 0.178289 0.170135 0.209933 0.223513 0.225282 0.223191 0.226370 0.226340 0.228791 0.209223 0.212161 0.211139 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 26 27 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.274829 -0.241101 -0.078383 0.018420 -0.070185 -0.086348 0.485579 0.487228 0.233874 -0.174476 -0.179957 -0.188280 -0.179181 0.179110 0.153438 0.095718 -0.019747 -0.017755 0.014973 -0.007168 -0.006707 -0.001697 -0.008031 -0.011918 -0.015637 -0.011058 -0.095882 0.00000 1.51950186e-02 -4.20392253e-01 1.98799961e-02 3.13319216e+02 -1.54454963e+01 2.60965805e+02 1.27576857e+01 1.60558210e+01 2.20779151e+02 -16.7686 -2.1061 -0.0011 -0.0007 0.0010 3.9262 9.5470 15.8644 20.3311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3318 15.5763 19.8285 21.7939 35.4218 36.4742 46.0111 55.5656 73.2515 84.7258 97.0779 156.0741 158.6562 170.9778 203.4833 220.8006 234.3885 241.5353 255.0540 263.0179 273.2109 288.8441 311.6707 349.7322 355.2147 364.6648 383.2643 396.9467 401.2009 403.8620 436.7769 466.8166 474.6396 486.6390 548.1747 560.4051 588.2395 608.5299 615.2460 617.4437 649.8278 678.1197 699.0804 707.8794 728.1078 753.6437 756.3029 776.6194 783.2055 797.0816 804.8631 826.1522 829.0964 847.8652 854.5425 871.7288 887.8319 897.7015 919.1129 926.6597 949.9281 964.1574 973.1652 974.1856 977.5928 980.0517 987.4573 990.6699 992.9888 993.6365 996.9761 1000.7922 1021.2392 1023.7201 1027.1398 1062.4506 1066.7096 1080.1378 1081.8814 1085.0102 1095.6262 1103.6054 1106.1768 1111.8549 1128.6245 1134.8361 1143.8097 1146.7866 1162.5879 1172.1278 1172.5168 1185.7085 1189.9080 1190.6572 1224.7014 1260.2566 1265.1780 1268.9790 1276.4394 1294.5398 1305.0070 1307.1085 1309.5727 1312.3948 1317.9863 1319.1642 1337.4280 1348.8874 1358.0221 1369.5189 1373.1575 1377.7106 1385.4242 1386.6210 1396.0712 1432.3336 1435.6418 1446.0001 1450.9585 1458.1429 1458.5518 1464.5714 1474.0400 1475.4886 1476.5632 1482.1758 1482.8758 1485.2901 1587.8249 1590.6208 1609.9402 1613.3653 1633.4737 2825.0226 2836.3517 2905.3221 2942.1077 2965.6967 2975.2319 2979.7938 3023.5809 3035.4903 3036.6938 3038.1559 3041.9394 3043.3508 3062.3102 3064.3050 3102.4020 3119.2010 3120.1601 3122.9999 3124.4288 3125.1608 3135.4188 3136.4187 3145.6798 3146.3580 3162.4767 3162.8337 3163.2123 3208.1327 4.5028 4.9324 3.4386 3.3191 3.8167 4.3774 4.8690 4.8835 5.3513 5.4931 3.5574 4.0842 4.5736 3.7904 1.0713 3.6839 1.9296 3.4591 3.5408 2.7736 3.5898 3.3165 3.6208 2.8886 2.7283 3.5323 3.9795 3.3480 2.8261 2.8344 1.9153 3.8151 2.7945 4.1333 3.3096 4.4310 4.2893 2.5140 6.4271 5.8246 3.6434 5.8946 1.8191 1.6327 4.6361 3.5842 1.9230 2.0059 1.5178 2.2685 1.5517 2.0551 2.3037 1.2654 1.2891 5.0758 2.2790 3.5382 1.4350 1.5532 1.3200 1.3445 1.4121 1.9794 1.4776 1.7948 2.9292 5.5392 3.2254 1.3447 1.4753 2.0115 2.4319 3.0529 2.3106 1.9003 2.4484 1.5767 1.5328 1.9022 2.3745 1.5267 2.2078 2.5569 1.7451 1.8146 1.9186 1.4284 2.4114 1.0522 1.0516 1.1105 1.1519 1.5693 1.2934 1.3638 1.4348 2.5741 1.3476 1.1878 2.6795 1.3462 1.2682 1.4064 1.3381 1.3481 1.4301 1.3792 1.6379 1.5882 4.1044 6.2194 1.7564 1.3808 1.5662 2.2125 2.2191 1.0911 1.0971 1.0927 1.2478 1.0802 1.0570 1.0756 1.0588 1.0944 2.3632 2.3728 6.1121 6.1846 6.1299 6.1333 9.5582 1.0715 1.0704 1.0689 1.0822 1.0361 1.0592 1.0600 1.0876 1.0811 1.0943 1.0902 1.0953 1.0812 1.0992 1.0993 1.0557 1.0849 1.0847 1.0874 1.0874 1.1077 1.0918 1.0920 1.0964 1.0964 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