Gaussian 09 GINC-KIMIK2080 CBGUSER 000292339 EM64L-G09RevD.01 10-Apr-2018 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 388.2930999999997 0 1 AuxInfo=1/0/N:7,8,27,11,12,9,10,28,29,23,24,19,20,17,18,25,26,21,22,15,16,13,14,30,31,3,4,5,6,1,2/E:(1,2)(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2,30.1,31.1/rA:59O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11s13;s12s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s21;s4s22;;s27;s27;s1s5s28;s2s6s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19594.inp" -scrdir="/scratch/" chk=000292339.chk nprocshared=4 mem=3GB #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 000292339 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 16 16 14 14 14 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 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R60 R61 R62 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 27 28 28 28 29 29 29 30 31 5 25 6 26 30 58 31 59 9 11 32 33 10 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 15 17 16 18 19 20 21 44 22 45 23 46 24 47 23 25 24 26 48 49 50 51 28 29 52 53 30 54 55 31 56 57 1.2072 1.2089 1.3719 1.307 1.3733 1.3057 1.4276 1.0337 1.4288 1.0276 1.5493 1.5506 1.1018 1.1017 1.5493 1.5506 1.102 1.1019 1.5023 1.1049 1.1131 1.5019 1.1043 1.1142 1.5021 1.1051 1.1043 1.5019 1.1047 1.105 1.4187 1.3843 1.4194 1.384 1.3866 1.3864 1.4156 1.0884 1.4152 1.0877 1.4048 1.0871 1.4054 1.0873 1.4011 1.476 1.4001 1.4768 1.0933 1.0926 1.1033 1.1011 1.5345 1.536 1.1109 1.1106 1.5199 1.1124 1.1118 1.5179 1.1115 1.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 5 6 3 3 30 4 4 31 9 9 9 11 11 32 10 10 10 12 12 34 7 7 7 13 13 36 8 8 8 14 14 38 7 7 7 15 15 40 8 8 8 16 16 42 9 9 15 10 10 16 11 11 13 12 12 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 21 4 4 22 28 28 28 29 29 52 27 27 27 30 30 54 27 27 27 31 31 56 1 1 5 2 2 6 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 25 26 30 58 58 31 59 59 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 15 17 17 16 18 18 13 19 19 14 20 20 21 44 44 22 45 45 23 46 46 24 47 47 23 25 25 24 26 26 21 48 48 22 49 49 21 50 50 22 51 51 29 52 53 52 53 53 30 54 55 54 55 55 31 56 57 56 57 57 5 28 28 6 29 29 118.5814 118.9587 119.0072 120.9639 119.8952 118.1858 121.0753 120.3147 107.3392 110.7806 110.7518 110.7366 110.6196 106.6531 107.3727 110.745 110.7739 110.7055 110.6682 106.6153 105.278 111.3754 111.6537 110.9682 111.434 106.2369 105.2732 111.4735 111.5445 111.3169 110.9975 106.3373 105.223 111.331 111.4635 111.096 111.409 106.4185 105.2544 111.4231 111.3559 111.3356 111.1956 106.378 111.0035 128.0945 120.9005 111.0558 128.0481 120.8961 111.0751 128.4146 120.5101 111.0269 128.4389 120.5342 118.6686 120.7915 120.5399 118.569 120.8554 120.5732 118.8666 121.1418 119.9909 118.8687 121.1451 119.9862 120.2256 117.7959 121.9777 120.426 117.8195 121.7531 120.8241 119.501 119.6743 120.7056 119.5415 119.7527 119.4061 125.5635 115.0303 118.9894 126.0047 115.0019 114.2153 108.2889 109.5331 109.445 108.4688 106.622 111.406 109.3343 109.65 112.9295 108.0899 105.2093 111.686 109.4873 108.9261 108.7978 112.1898 105.5498 123.7744 124.376 111.8438 122.7804 125.0651 112.1449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 D162 25 25 5 5 26 26 6 6 3 3 58 58 4 4 59 59 11 11 11 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 10 10 10 34 34 34 35 35 35 7 7 36 36 37 37 8 8 38 38 39 39 7 7 40 40 41 41 8 8 42 42 43 43 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 11 11 13 13 12 12 14 14 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 25 25 17 17 23 23 18 18 26 26 18 18 24 24 29 29 29 52 52 52 53 53 53 28 28 28 52 52 52 53 53 53 27 27 54 54 55 55 27 27 56 56 57 57 3 3 3 3 4 4 4 4 5 5 5 5 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 8 8 8 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 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 5 25 25 6 6 26 26 30 30 30 30 31 31 31 31 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 30 58 21 50 31 59 22 51 1 28 1 28 2 29 2 29 13 36 37 13 36 37 13 36 37 15 40 41 15 40 41 15 40 41 14 38 39 14 38 39 14 38 39 16 42 43 16 42 43 16 42 43 15 17 15 17 15 17 16 18 16 18 16 18 13 19 13 19 13 19 14 20 14 20 14 20 11 19 11 19 21 44 21 44 12 20 12 20 22 45 22 45 23 46 23 46 24 47 24 47 23 25 23 25 24 26 24 26 21 48 21 48 22 49 22 49 19 48 19 48 3 50 3 50 20 49 20 49 4 51 4 51 30 54 55 30 54 55 30 54 55 31 56 57 31 56 57 31 56 57 1 5 1 5 1 5 2 6 2 6 2 6 175.9198 0.1285 179.718 -0.2449 176.6689 4.1212 -179.492 -0.2536 3.7299 -175.4238 179.5672 0.4135 7.4555 -171.4691 -179.938 1.1374 -2.8816 117.468 -123.9477 -123.8936 -3.544 115.0404 117.9704 -121.68 -3.0957 2.464 -117.9816 123.3599 123.5038 3.0581 -115.6004 -118.4714 121.083 2.4245 -1.3008 119.5205 -121.7755 -122.2748 -1.4535 117.2506 119.6446 -119.5341 -0.83 1.2138 122.0182 -119.3847 122.2127 -116.983 1.6142 -119.7982 1.0061 119.6033 2.2849 -178.1567 -118.3327 61.2257 123.4945 -56.9471 0.921 -179.0327 -120.0029 60.0434 121.7549 -58.1988 -1.1073 179.0655 119.4931 -60.3341 -122.0389 58.1339 -0.6746 179.26 -121.5363 58.3983 120.0293 -60.0361 -0.7577 179.0851 179.6473 -0.5099 -178.7313 1.3075 0.7883 -179.1729 -0.1584 179.9011 179.7992 -0.1413 -179.7953 0.7668 0.255 -179.1829 179.7344 0.0303 -0.0784 -179.7825 -179.9598 0.0798 -0.0307 -179.9911 -0.4978 179.1841 179.4634 -0.8546 -0.2032 179.378 179.2364 -1.1824 0.366 -179.3319 -179.9264 0.3757 0.0816 179.908 -179.9576 -0.1312 -0.0792 179.6182 -179.7475 -0.0502 -179.0083 0.9584 0.6678 -179.3655 0.0357 -179.7904 -179.5287 0.6452 158.2931 -21.0271 -22.1316 158.5483 -47.0993 78.4231 -166.7107 -169.3131 -43.7907 71.0755 74.779 -159.6987 -44.8325 -46.9309 -167.4992 77.5427 74.6481 -45.9202 -160.8783 -169.3918 70.0398 -44.9182 -70.5801 108.5676 165.9189 -14.9334 49.9523 -130.9 -31.9147 146.9806 89.0556 -92.0491 -154.5423 24.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 344 354 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 59 59 59 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= 29403 NPrTT= 150066 LenC2= 23696 LenP2D= 70644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 4.85D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 344 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00246 0.00333 0.00529 0.00690 0.00776 0.00821 0.01050 0.01055 0.01076 0.01250 0.01313 0.01347 0.01413 0.01471 0.01534 0.01565 0.01566 0.01729 0.01730 0.01745 0.01970 0.01995 0.02043 0.02049 0.02058 0.02103 0.02148 0.02152 0.02160 0.02161 0.02275 0.02698 0.02729 0.02912 0.03131 0.03146 0.03317 0.03416 0.03456 0.03804 0.03891 0.04143 0.04591 0.04843 0.04960 0.05198 0.05269 0.05273 0.05485 0.05522 0.05872 0.05879 0.06006 0.06070 0.06939 0.06963 0.07275 0.07290 0.08126 0.08167 0.08174 0.08198 0.08613 0.09127 0.09273 0.09362 0.09409 0.10211 0.10930 0.10937 0.12592 0.12893 0.13780 0.15381 0.15965 0.15976 0.15994 0.15999 0.16000 0.16002 0.16004 0.16010 0.16166 0.21227 0.21428 0.21799 0.22017 0.22149 0.22272 0.22375 0.22473 0.22557 0.22818 0.23169 0.23206 0.23570 0.23736 0.24662 0.24681 0.24706 0.24942 0.24959 0.25065 0.25261 0.26434 0.26537 0.26725 0.26771 0.26851 0.26942 0.29181 0.30110 0.30478 0.30526 0.30544 0.31266 0.31794 0.31933 0.32211 0.32290 0.32401 0.32446 0.32450 0.32495 0.32531 0.32860 0.33091 0.33116 0.33137 0.33159 0.33209 0.33279 0.33306 0.33461 0.33472 0.33518 0.33527 0.33781 0.34426 0.34470 0.34546 0.34992 0.35033 0.35102 0.35135 0.35212 0.37962 0.38447 0.39255 0.41097 0.41284 0.41306 0.42226 0.43148 0.43251 0.43697 0.44370 0.44741 0.46553 0.46779 0.46964 0.47532 0.48770 0.50591 0.54250 0.65679 0.66209 0.81338 1.00838 2.96060 RFO step: Lambda=-1.17906296D-07. 1 2 3 0.00195808 0.00000267 0.00000000 0.00000128 0.00000049 0.00000049 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 R60 R61 R62 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 A107 A108 A109 A110 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 D156 D157 D158 D159 D160 D161 D162 2.38018 2.38425 2.62014 2.49257 2.62061 2.49067 2.66046 1.95229 2.65622 1.95054 2.95130 2.95203 2.08601 2.09150 2.95106 2.95125 2.08537 2.09115 2.87956 2.09633 2.08855 2.88011 2.09608 2.08896 2.87773 2.09687 2.08829 2.87758 2.08796 2.09677 2.68376 2.65618 2.68480 2.65646 2.67072 2.67085 2.69366 2.07446 2.69308 2.07426 2.66448 2.07175 2.66435 2.07152 2.69513 2.77287 2.69506 2.77274 2.06887 2.06883 2.09712 2.09797 2.94596 2.92824 2.08708 2.08819 2.89343 2.08709 2.08633 2.89906 2.09460 2.09322 2.03262 2.04309 2.12183 2.09651 2.05907 2.11373 2.10037 2.06627 1.83206 1.96979 1.90743 1.96795 1.90465 1.88084 1.83284 1.96810 1.90758 1.96857 1.90583 1.87990 1.79844 1.93124 1.97200 1.92330 1.97170 1.86795 1.79923 1.93197 1.96769 1.92292 1.97684 1.86613 1.79909 1.93157 1.96925 1.92296 1.97640 1.86551 1.79966 1.96923 1.93271 1.97597 1.92204 1.86520 1.92545 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0.00020 -0.00025 -0.00024 -0.00025 -0.00024 -0.00024 -0.00024 -0.00029 -0.00028 -0.00029 -0.00039 -0.00032 -0.00032 -0.00027 -0.00021 -0.00021 -0.00030 -0.00024 -0.00024 0.00034 0.00024 0.00021 0.00023 0.00013 0.00010 0.00032 0.00022 0.00019 -0.00011 -0.00014 -0.00012 -0.00014 -0.00008 -0.00011 0.00031 0.00036 0.00031 0.00036 0.00027 0.00032 0.00018 0.00015 0.00024 0.00020 0.00018 0.00014 -0.00017 -0.00023 -0.00013 -0.00019 -0.00018 -0.00024 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00020 -0.00005 0.00017 -0.00009 -0.00003 -0.00013 -0.00008 0.00004 0.00001 0.00009 0.00007 0.00006 -0.00009 0.00002 -0.00013 0.00006 0.00027 -0.00001 0.00021 0.00004 0.00008 -0.00017 -0.00013 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00006 0.00012 0.00009 0.00008 0.00018 -0.00014 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00121 0.00003 0.00125 0.00006 -0.00006 -0.00017 -0.00009 -0.00019 0.00019 -0.00033 0.00022 -0.00030 -0.00004 -0.00010 -0.00009 -0.00012 -0.00017 -0.00017 -0.00013 -0.00019 -0.00019 -0.00080 -0.00067 -0.00068 -0.00074 -0.00061 -0.00062 -0.00065 -0.00052 -0.00053 0.00026 0.00025 0.00035 0.00033 0.00026 0.00024 -0.00096 -0.00100 -0.00104 -0.00109 -0.00106 -0.00111 2.38017 2.38424 2.62004 2.49253 2.62063 2.49070 2.66053 1.95230 2.65623 1.95055 2.95128 2.95202 2.08598 2.09154 2.95110 2.95126 2.08539 2.09108 2.87955 2.09636 2.08852 2.88009 2.09605 2.08899 2.87774 2.09689 2.08827 2.87759 2.08796 2.09676 2.68374 2.65618 2.68483 2.65640 2.67072 2.67080 2.69364 2.07444 2.69313 2.07424 2.66447 2.07174 2.66441 2.07151 2.69514 2.77289 2.69501 2.77275 2.06886 2.06883 2.09713 2.09797 2.94590 2.92825 2.08709 2.08817 2.89337 2.08711 2.08632 2.89905 2.09459 2.09322 2.03250 2.04316 2.12178 2.09648 2.05915 2.11381 2.10032 2.06619 1.83209 1.96978 1.90745 1.96794 1.90465 1.88081 1.83272 1.96810 1.90761 1.96855 1.90595 1.87992 1.79849 1.93125 1.97199 1.92321 1.97173 1.86796 1.79921 1.93195 1.96769 1.92299 1.97679 1.86614 1.79913 1.93161 1.96924 1.92292 1.97638 1.86550 1.79966 1.96923 1.93266 1.97589 1.92218 1.86521 1.92545 2.25409 2.10356 1.92462 2.25599 2.10245 1.92524 2.25923 2.09859 1.92576 2.25835 2.09895 2.08771 2.10515 2.09019 2.08846 2.10529 2.08929 2.08603 2.10386 2.09329 2.08604 2.10364 2.09349 2.08636 2.07414 2.12264 2.08643 2.07619 2.12050 2.10409 2.11516 2.06394 2.10399 2.11474 2.06445 2.12094 2.13012 2.03204 2.11884 2.13089 2.03331 1.99988 1.88225 1.90673 1.91100 1.87811 1.88285 1.94586 1.90252 1.89859 1.94464 1.88356 1.88718 1.97379 1.89751 1.91224 1.88996 1.92321 1.86356 2.16172 2.15632 1.96336 2.14907 2.15984 1.97410 3.02880 0.00487 -3.12793 -0.00043 3.07584 0.01677 -3.12810 -0.00563 0.07877 -3.00066 3.10512 0.02569 0.00354 -3.11913 3.06418 -0.05848 -0.47879 1.57675 -2.61227 -2.62864 -0.57310 1.52106 1.56210 -2.66555 -0.57138 0.47900 -1.57672 2.61706 2.63003 0.57431 -1.51509 -1.56380 2.66366 0.57426 -0.47663 1.57937 -2.61439 -2.62667 -0.57067 1.51875 1.56617 -2.66101 -0.57159 0.47625 2.61405 -1.57937 2.62600 -1.51939 0.57038 -1.56768 0.57012 2.65988 0.30393 -2.85242 -1.75725 1.36958 2.43759 -0.71877 0.30295 -2.85569 -1.75934 1.36521 2.43460 -0.72403 -0.30381 2.85457 1.75801 -1.36679 -2.43708 0.72130 -0.30155 2.85754 -2.43488 0.72421 1.76142 -1.36267 -0.00006 3.12653 -3.12836 -0.00177 -3.13107 0.02814 -0.00555 -3.12953 -0.00091 3.12503 -3.12719 -0.00125 -3.13032 0.02996 -0.00728 -3.13017 3.13042 -0.01586 0.00706 -3.13923 3.12954 -0.01683 0.00694 -3.13943 0.00752 -3.12345 3.13165 0.00068 0.01005 -3.11968 3.13312 0.00339 -0.00502 3.13449 3.14124 -0.00244 -0.00409 3.13617 -3.14093 -0.00067 -0.00225 3.14136 3.12842 -0.01115 3.08036 -0.04789 -0.05038 3.10455 -0.00439 3.13850 3.12502 -0.01528 3.08731 -0.03618 -0.04217 3.11752 -0.77460 1.37942 -2.84966 -2.90727 -0.75325 1.30086 1.33382 -2.79534 -0.74123 -0.89734 -2.99708 1.25547 1.21963 -0.88011 -2.91074 -3.02149 1.16196 -0.86867 -1.22385 1.85581 2.92944 -0.27408 0.86014 -2.34339 -0.50869 2.61383 1.59534 -1.56532 -2.65544 0.46709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000018 0.008152 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.772500e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 27 27 28 28 28 29 29 29 30 31 5 25 6 26 30 58 31 59 9 11 32 33 10 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 15 17 16 18 19 20 21 44 22 45 23 46 24 47 23 25 24 26 48 49 50 51 28 29 52 53 30 54 55 31 56 57 1.2595 1.2617 1.3865 1.319 1.3868 1.318 1.4079 1.0331 1.4056 1.0322 1.5618 1.5621 1.1039 1.1068 1.5616 1.5617 1.1035 1.1066 1.5238 1.1093 1.1052 1.5241 1.1092 1.1054 1.5228 1.1096 1.1051 1.5227 1.1049 1.1096 1.4202 1.4056 1.4207 1.4057 1.4133 1.4134 1.4254 1.0978 1.4251 1.0977 1.41 1.0963 1.4099 1.0962 1.4262 1.4673 1.4262 1.4673 1.0948 1.0948 1.1097 1.1102 1.5589 1.5496 1.1044 1.105 1.5311 1.1044 1.104 1.5341 1.1084 1.1077 -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|-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 A107 A108 A109 A110 5 6 3 3 30 4 4 31 9 9 9 11 11 32 10 10 10 12 12 34 7 7 7 13 13 36 8 8 8 14 14 38 7 7 7 15 15 40 8 8 8 16 16 42 9 9 15 10 10 16 11 11 13 12 12 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 21 4 4 22 28 28 28 29 29 52 27 27 27 30 30 54 27 27 27 31 31 56 1 1 5 2 2 6 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 25 26 30 58 58 31 59 59 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 15 17 17 16 18 18 13 19 19 14 20 20 21 44 44 22 45 45 23 46 46 24 47 47 23 25 25 24 26 26 21 48 48 22 49 49 21 50 50 22 51 51 29 52 53 52 53 53 30 54 55 54 55 55 31 56 57 56 57 57 5 28 28 6 29 29 116.4603 117.0602 121.5716 120.1214 117.9758 121.108 120.3421 118.3885 104.9691 112.8604 109.2878 112.7551 109.1286 107.7642 105.0142 112.7641 109.2965 112.7909 109.1962 107.7103 103.0431 110.6519 112.987 110.1967 112.9703 107.0258 103.0883 110.6938 112.7403 110.1751 113.2643 106.9214 103.0804 110.6707 112.8299 110.1777 113.2392 106.8859 103.1129 112.8286 110.7363 113.2149 110.1248 106.8684 110.32 129.1496 120.5252 110.2749 129.2581 120.4599 110.3074 129.4454 120.2404 110.3403 129.3905 120.2618 119.6162 120.6176 119.7588 119.6605 120.623 119.7079 119.5206 120.5436 119.9353 119.5216 120.5266 119.9512 119.5404 118.8383 121.6184 119.5441 118.9605 121.4918 120.5551 121.1896 118.2552 120.5492 121.1691 118.2817 121.5217 122.0449 116.428 121.395 122.0929 116.5031 114.5868 107.8435 109.2537 109.4882 107.6074 107.8769 111.4957 109.0075 108.7813 111.4184 107.9145 108.1266 113.0903 108.7201 109.5608 108.2923 110.1878 106.7742 123.8546 123.5466 112.4969 123.1292 123.7516 113.1097 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D155 D156 D157 D158 D159 D160 D161 25 25 5 5 26 26 6 6 3 3 58 58 4 4 59 59 11 11 11 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 10 10 10 34 34 34 35 35 35 7 7 36 36 37 37 8 8 38 38 39 39 7 7 40 40 41 41 8 8 42 42 43 43 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 11 11 13 13 12 12 14 14 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 25 25 17 17 23 23 18 18 26 26 18 18 24 24 29 29 29 52 52 52 53 53 53 28 28 28 52 52 52 53 53 53 27 27 54 54 55 55 27 27 56 56 57 3 3 3 3 4 4 4 4 5 5 5 5 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 8 8 8 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 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 5 5 25 25 6 6 26 26 30 30 30 30 31 31 31 31 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 30 58 21 50 31 59 22 51 1 28 1 28 2 29 2 29 13 36 37 13 36 37 13 36 37 15 40 41 15 40 41 15 40 41 14 38 39 14 38 39 14 38 39 16 42 43 16 42 43 16 42 43 15 17 15 17 15 17 16 18 16 18 16 18 13 19 13 19 13 19 14 20 14 20 14 20 11 19 11 19 21 44 21 44 12 20 12 20 22 45 22 45 23 46 23 46 24 47 24 47 23 25 23 25 24 26 24 26 21 48 21 48 22 49 22 49 19 48 19 48 3 50 3 50 20 49 20 49 4 51 4 51 30 54 55 30 54 55 30 54 55 31 56 57 31 56 57 31 56 57 1 5 1 5 1 5 2 6 2 6 2 173.5314 0.2737 -179.1876 -0.0668 176.2881 0.9797 -179.2013 -0.3281 4.5031 -171.9366 177.9002 1.4605 0.1845 -178.7337 175.5823 -3.336 -27.4452 90.3323 -149.6817 -150.6226 -32.8451 87.1409 89.4873 -152.7352 -32.7492 27.4587 -90.3258 149.9604 150.7037 32.9192 -86.7946 -89.5827 152.6328 32.919 -27.2866 90.5099 -149.7752 -150.4816 -32.6851 87.0298 89.7524 -152.4511 -32.7362 27.2679 149.7604 -90.5032 150.4456 -87.0619 32.6745 -89.8396 32.6529 152.3893 17.4207 -163.4237 -100.6765 78.4791 139.6684 -41.1761 17.3399 -163.6395 -100.8204 78.2002 139.4768 -41.5026 -17.4175 163.5465 100.7129 -78.3231 -139.6446 41.3194 -17.2674 163.7383 -139.5009 41.5049 100.9323 -78.0619 -0.0009 179.1374 -179.2407 -0.1024 -179.396 1.6012 -0.3153 -179.3181 -0.0469 179.0532 -179.1671 -0.0671 -179.3567 1.7161 -0.4225 -179.3496 179.3567 -0.9038 0.4032 -179.8573 179.3063 -0.9798 0.3982 -179.8879 0.4286 -178.9648 179.4401 0.0467 0.577 -178.7444 179.514 0.1926 -0.2864 179.5963 179.9724 -0.1448 -0.2388 179.6788 -179.9544 -0.0368 -0.1286 179.9853 179.2474 -0.6387 176.4224 -2.7454 -2.9579 177.8743 -0.2478 179.8322 179.0559 -0.8641 176.8792 -2.0541 -2.4284 178.6383 -44.3793 79.0406 -163.268 -166.5677 -43.1478 74.5436 76.4299 -160.1502 -42.4588 -51.3682 -171.6817 71.9722 69.9219 -50.3916 -166.7376 -173.0811 66.6053 -49.7407 -70.1365 106.3159 167.8248 -15.7227 49.2677 -134.2798 -29.0913 149.8192 91.4659 -89.6236 -152.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 388.2930999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 3.7492 -3.0342 2.0634 5.2460 -161.6914 -196.4814 -172.4018 -1.2166 -6.0803 4.9789 15.1668 -19.6232 4.4563 -1.2166 -6.0803 4.9789 -16.0629 -113.0586 23.7823 106.7706 14.3870 36.8647 -33.3416 -0.9623 -2.4100 16.5734 -12374.5063 -7178.6665 -833.9919 865.4649 -230.1694 1310.1030 238.6539 -101.0065 76.0521 -3472.5908 -2209.1166 -1319.3279 -30.9054 -2.4419 303.8008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2930999999997 AuxInfo=1/0/N:7,8,27,11,12,9,10,28,29,23,24,19,20,17,18,25,26,21,22,15,16,13,14,30,31,3,4,5,6,1,2/E:(1,2)(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2,30.1,31.1/rA:59O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11s13;s12s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s21;s4s22;;s27;s27;s1s5s28;s2s6s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1994987 0.0885059 0.0654468 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= 349 349 349 349 349 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 29403 NPrTT= 150066 LenC2= 23595 LenP2D= 70035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.61D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 346 346 346 346 346 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1336.50463493857 -1336.31810441328 0.186530525286 -1336.92831080154 -0.610206388261 -1337.01435110528 -0.086040303739 -1337.09530382252 -0.080952717233 -1337.10421902901 -0.008915206496 -1337.10577117225 -0.001552143238 -1337.10587555831 -0.000104386061 -1337.10588921305 -0.000013654744 -1337.10618491588 -0.000295702821 -1337.10620548287 -0.000020566993 -1337.10619237068 0.000013112192 -1337.10620788465 -0.000015513972 -1337.10620841843 -0.000000533778 -1337.10620842408 -0.000000005656 -1337.10620842426 -0.000000000177 -1337.10620842445 -0.000000000194 -1337.10620842440 0.000000000057 -1337.10620842 18 1.331746858430e+03 -9.046181826749e+03 3.411028638922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 402653184 MDV= 402379219 LenX= 402379219 LenY= 402244822 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. 1.47505100e+00 -1.19374960e+00 8.11821722e-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 57 58 59 8 8 7 7 7 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 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 0.004521144 0.065608424 0.033049299 -0.017387303 -0.037695824 -0.058715157 -0.002578737 0.003188400 0.001385779 -0.004016597 -0.002230449 -0.000033461 -0.007638953 0.003459676 -0.000275238 -0.009422321 0.000367117 -0.006124618 0.009479072 -0.001746093 0.000426580 0.009655228 -0.002645211 -0.000651930 0.003256688 -0.008981576 -0.003008207 0.007312768 0.006135274 0.005038367 0.005747013 0.006781844 0.003109275 0.002462594 -0.007678788 -0.005317370 0.010368333 0.005793458 0.004653975 0.007054730 -0.008413797 -0.006185558 0.009625223 -0.011976077 -0.003475415 0.013410656 0.005163106 0.005312935 -0.006970098 -0.000183682 -0.002015714 -0.006428589 0.000615109 0.003821075 -0.011619235 0.006719539 0.001367623 -0.012938442 -0.000568717 -0.003079042 -0.014126258 -0.014342811 -0.008821040 -0.006511121 0.015829602 0.014021482 -0.002654968 0.017130896 0.007283315 -0.009020388 -0.010222939 -0.011451658 0.014884167 0.002740615 0.003248528 0.011692438 -0.010439157 -0.006173626 -0.018112562 0.001027617 0.002357619 -0.005861089 -0.001102005 -0.017541362 -0.004541679 0.004925754 0.011271880 0.003544107 -0.066528395 -0.037793143 0.027423533 0.032599052 0.065719611 0.001524466 -0.000107640 -0.000385626 0.001041502 -0.000800606 0.001249650 0.001148234 -0.000609172 0.000352175 0.001219923 0.000419894 -0.000940680 0.000083608 -0.001212165 -0.001505613 0.001190495 0.009010581 -0.004220810 0.000424562 0.000630827 0.001814925 -0.001936891 -0.009656352 0.003818979 0.000501313 0.001696615 0.000055276 0.000347936 0.001345547 0.001600703 -0.000342958 -0.000847533 -0.001587643 -0.000375696 -0.001594184 -0.000507716 -0.001798899 -0.004604857 -0.002752430 0.000507210 0.004682700 0.004080857 0.001024062 0.005371261 0.002584638 -0.001333809 -0.004433528 -0.003498572 -0.002642826 -0.001644975 -0.001125021 -0.002061274 0.001894800 0.001549474 -0.005320575 -0.001812860 -0.002179144 -0.003287863 0.006045384 0.003285413 0.002768865 0.002011661 0.000483666 0.001943104 -0.002568903 -0.000513242 0.002843578 0.003122261 0.004794056 0.001725166 -0.000476163 0.004510262 0.000278274 0.000328344 -0.002124236 0.001846837 -0.003737231 -0.002205326 -0.001192825 0.001365831 0.000634335 -0.000734871 0.002850502 0.001326846 0.066528395 0.012652578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1337.13318873026 -1337.13318268405 0.000006046210 -1337.13318154269 0.000001141358 -1337.13347891596 -0.000297373268 -1337.13349471975 -0.000015803790 -1337.13348198027 0.000012739483 -1337.13349656494 -0.000014584668 -1337.13349715073 -0.000000585792 -1337.13349715449 -0.000000003763 -1337.13349715483 -0.000000000333 -1337.13349715490 -0.000000000075 -1337.13349715488 0.000000000024 -1337.13349715 12 1.330513469600e+03 -8.977498030640e+03 3.377244056898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 402653184 MDV= 402379219 LenX= 402379219 LenY= 402244822 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. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745380 -18.731806 -14.071337 -14.058448 -14.048718 -14.038058 -10.012684 -9.998847 -9.952073 -9.940953 -9.925790 -9.917890 -9.917404 -9.917393 -9.916392 -9.914603 -9.911739 -9.909998 -9.909204 -9.908695 -9.908626 -9.908578 -9.908007 -9.906399 -9.905878 -9.904427 -9.904220 -9.903022 -9.902225 -9.902141 -9.901188 -0.971493 -0.957988 -0.925399 -0.913485 -0.805477 -0.797120 -0.789223 -0.779087 -0.745649 -0.738321 -0.725136 -0.696212 -0.688728 -0.672942 -0.660986 -0.648236 -0.637530 -0.630884 -0.602223 -0.583801 -0.561084 -0.556819 -0.551546 -0.545068 -0.534211 -0.529839 -0.524389 -0.519586 -0.505778 -0.480152 -0.471309 -0.454413 -0.447482 -0.440782 -0.438397 -0.431924 -0.425007 -0.420674 -0.417268 -0.409404 -0.407627 -0.400395 -0.389436 -0.381078 -0.379376 -0.375059 -0.368997 -0.368104 -0.367109 -0.362582 -0.360289 -0.359547 -0.348121 -0.342378 -0.338848 -0.328953 -0.322233 -0.317885 -0.316540 -0.315332 -0.311578 -0.310188 -0.308302 -0.307551 -0.302413 -0.301184 -0.296708 -0.293593 -0.289188 -0.284601 -0.249521 -0.243996 -0.239636 -0.232483 -0.227979 -0.219774 -0.211094 -0.198575 -0.196590 -0.188494 -0.090977 -0.080175 -0.044947 -0.036938 -0.029366 -0.017368 0.001527 0.011059 0.037548 0.048889 0.055805 0.074231 0.076346 0.082462 0.086797 0.094125 0.095291 0.098779 0.100411 0.101511 0.108932 0.114349 0.119232 0.120966 0.123653 0.127921 0.130732 0.133522 0.135350 0.138664 0.141683 0.143666 0.144225 0.152696 0.153352 0.157933 0.161195 0.163696 0.167047 0.174067 0.181215 0.184311 0.185558 0.191903 0.195181 0.199198 0.203887 0.205345 0.206319 0.208165 0.212659 0.214871 0.219657 0.222932 0.228908 0.230289 0.233205 0.239399 0.243783 0.246752 0.249789 0.257073 0.264934 0.269875 0.275973 0.276775 0.281146 0.285571 0.291240 0.293890 0.296286 0.300318 0.303117 0.309189 0.313286 0.317871 0.318256 0.325242 0.328545 0.331833 0.338130 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1.118050 1.123821 1.128303 1.137271 1.162233 1.164717 1.168698 1.170858 1.178311 1.196804 1.201718 1.225376 1.237167 1.239360 1.265300 1.276494 1.290756 1.309819 1.323303 1.355301 1.365021 1.402386 1.422366 1.429184 1.446823 1.465116 1.467934 1.479543 1.560650 1.567681 1.717046 1.739162 22.301006 22.317568 22.391126 22.475680 22.511559 22.521808 22.548006 22.559376 22.582574 22.588724 22.595913 22.620587 22.625606 22.631266 22.639784 22.651191 22.663610 22.675078 22.682713 22.689331 22.694339 22.740341 22.752552 22.798294 22.814556 31.427726 31.449245 31.528909 31.537045 41.563287 41.574667 29.117094 29.117273 22.044780 22.045038 22.046626 22.046665 15.957647 15.957274 15.953483 15.953373 15.954700 15.955954 15.954668 15.954073 15.953460 15.953661 15.954586 15.954060 15.954564 15.953390 15.958808 15.957098 15.957180 15.958427 15.953419 15.954637 15.956081 15.957250 15.958639 15.956643 15.954602 2.247898 2.243064 2.396910 2.412757 1.590792 1.540258 1.799650 1.836210 1.487884 1.499394 1.506976 1.577623 1.577405 1.557705 1.603225 1.626638 1.498099 1.499340 1.665434 1.665576 1.513244 1.570697 1.428342 1.571601 1.560962 1.316469 1.332154 1.600764 1.657364 1.322600 1.307707 1.258820 1.121103 1.128403 1.078369 1.017300 1.107548 1.366600 1.272310 1.388169 1.362930 1.330070 1.414919 1.332043 1.296367 1.310697 1.343741 1.279174 1.115942 1.819943 1.015942 1.624255 1.478950 1.810665 1.115750 1.255941 1.430484 1.391486 1.401318 1.365270 1.347878 1.336165 1.364633 1.321097 1.318492 1.325233 1.415895 1.375823 1.418853 1.472890 1.440475 1.837916 1.450335 1.822126 1.244021 1.220532 2.364175 1.691180 2.280489 1.654124 1.677242 1.689267 1.359358 1.364175 2.042573 2.072622 1.705276 1.754409 1.335602 0.971522 1.374161 1.258134 1.548608 1.087585 1.525500 1.633427 1.229269 1.155378 1.294274 1.500351 1.138772 1.515089 1.177969 1.410108 1.440610 1.265910 1.530156 1.187727 1.251716 1.403258 1.348363 1.215309 1.461109 1.280803 1.368819 1.273301 1.262081 1.223063 1.354379 1.277253 1.338322 1.289730 1.389876 1.387454 1.447906 1.215565 1.365816 1.314358 1.270376 1.270240 1.382206 1.350838 1.477023 1.497633 1.473464 1.485315 1.533830 1.247752 1.384639 1.416204 1.439261 1.231915 1.347384 1.597117 1.490842 1.639028 1.528347 1.496066 1.546785 1.497471 1.473972 1.663713 1.396017 1.591589 1.901330 1.580651 1.596364 1.695647 1.572053 1.758174 1.563674 1.545625 1.560014 1.667256 1.919470 1.745768 1.875816 2.166736 1.578135 1.966061 1.856034 2.042900 2.352215 1.804727 2.217476 1.902776 1.990626 1.989621 2.586545 2.181860 2.138177 2.066275 1.779121 2.092203 1.938530 2.105060 2.046394 2.004599 2.126588 2.095667 1.775556 2.095211 2.072856 2.005243 2.281383 2.198336 2.051152 2.471895 2.548453 2.546153 2.389707 2.004325 2.434359 2.096758 2.123966 2.065374 1.985936 2.022450 1.734565 2.083437 2.110452 2.206925 1.860251 2.027913 2.181402 2.319581 2.288729 2.383538 2.689963 2.356181 2.883938 2.479617 2.435375 2.293433 2.326341 2.279259 2.268590 2.276409 2.301312 2.347387 2.361196 2.233157 2.321832 2.431026 2.345893 2.357409 2.608689 2.600679 2.529090 2.409032 2.476192 2.639164 2.535325 2.688540 2.658535 3.057578 2.698563 2.966339 2.850895 2.970431 2.985391 2.961060 2.980757 2.872259 2.989945 2.877219 2.925048 3.015732 2.959058 3.011780 2.976557 2.814370 2.898420 2.855891 2.915388 2.768618 2.668276 2.710236 2.815795 2.813506 2.770608 2.647310 2.715349 2.684579 2.761486 2.663367 2.783415 2.866808 2.708303 2.854771 2.825082 2.790054 2.963725 2.738996 2.879607 2.706583 2.894120 2.860671 2.814686 2.735416 2.719619 3.082431 2.976053 3.089900 3.236152 2.981267 2.938944 3.330600 2.931290 2.969735 3.789834 3.794700 5.184804 5.169432 57.412865 57.411182 57.413175 57.399269 57.415064 57.415404 57.413072 57.413046 57.406739 57.407757 57.407303 57.407448 57.397923 57.403170 57.405211 57.401183 57.372636 57.375556 57.386729 57.381783 57.383506 57.398206 57.397804 57.385500 57.386918 80.091537 80.092313 80.046800 80.048620 105.844102 105.843114 1.330513469600D+03 PT24303.300S 2018-04-10T05:34:20.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13244 0.85922 0.97526 0.82210 1.32173 1.06373 1.02814 0.43013 0.21610 0.32708 1.13243 0.85922 0.97300 0.83224 1.24212 1.11600 1.05842 0.40265 0.32118 0.24824 1.15983 0.83014 0.89692 0.76273 0.85449 1.12162 0.91080 -0.06756 0.22628 0.25643 1.15984 0.83015 0.89762 0.76377 0.90756 0.90428 1.07341 -0.01674 0.19419 0.24535 1.15925 0.83101 0.83702 0.73280 0.92331 1.02239 1.13102 0.10683 0.24101 0.41680 1.15924 0.83100 0.83412 0.74813 0.97835 1.06913 1.03288 0.16931 0.32387 0.26101 1.17429 0.81424 0.72387 0.61772 0.89709 0.85413 0.91083 0.15569 0.09848 0.20972 1.17428 0.81425 0.72377 0.61939 0.89426 0.87682 0.89126 0.14921 0.14431 0.16988 1.17423 0.81405 0.72209 0.66126 0.85897 0.90906 0.91875 0.11015 0.16126 0.22004 1.17423 0.81406 0.72116 0.66838 0.86981 0.90358 0.91430 0.11557 0.16952 0.20550 1.17424 0.81418 0.72347 0.64295 0.86877 0.89611 0.92289 0.11644 0.16303 0.23240 1.17424 0.81419 0.72349 0.64312 0.85478 0.91519 0.91829 0.10440 0.19399 0.21189 1.17437 0.81376 0.75732 0.39231 0.92287 0.88372 0.79648 -0.06800 -0.07074 0.14226 1.17438 0.81376 0.75743 0.39613 0.91105 0.86124 0.82935 -0.05490 -0.00291 0.05678 1.17439 0.81380 0.76002 0.39148 0.91100 0.89514 0.78950 -0.05514 -0.08140 0.14321 1.17440 0.81380 0.76057 0.39246 0.92648 0.84627 0.82128 -0.07802 0.01180 0.06920 1.17431 0.81386 0.74863 0.56155 0.92716 0.91491 0.80211 0.13804 0.20508 0.25722 1.17431 0.81388 0.74772 0.56133 0.92272 0.87811 0.84309 0.12056 0.22820 0.25888 1.17433 0.81400 0.74919 0.54472 0.92267 0.91563 0.80100 0.03395 0.20158 0.23916 1.17433 0.81401 0.74964 0.54282 0.92508 0.87367 0.84032 0.02270 0.22061 0.22995 1.17434 0.81394 0.75778 0.39918 0.90373 0.90585 0.80897 -0.13592 -0.22951 0.12817 1.17434 0.81396 0.75809 0.38654 0.91341 0.86332 0.84337 -0.20038 -0.04029 0.02932 1.17435 0.81400 0.75094 0.56816 0.94267 0.90153 0.78221 0.14662 0.13641 0.19876 1.17435 0.81400 0.75169 0.56334 0.95634 0.85092 0.81788 0.19778 0.11800 0.16605 1.17435 0.81403 0.76506 0.53297 0.89497 0.90238 0.81089 0.04520 0.24058 0.24612 1.17435 0.81404 0.76504 0.52650 0.86940 0.85246 0.88665 0.06105 0.22020 0.22927 1.17429 0.81428 0.72534 0.61294 0.88758 0.91323 0.85733 0.15259 0.18340 0.06504 1.17422 0.81419 0.72155 0.66812 0.87493 0.92766 0.89162 0.13166 0.19820 0.15339 1.17422 0.81415 0.72202 0.66682 0.90723 0.88449 0.90232 0.17594 0.14811 0.17431 1.17451 0.81399 0.79399 0.22535 0.88954 0.84672 0.76321 0.08745 0.06122 0.12481 1.17452 0.81401 0.79496 0.22261 0.83837 0.83308 0.82353 0.07406 0.10264 0.05800 0.51742 0.25531 0.51762 0.25703 0.51722 0.25381 0.51726 0.25472 0.51358 0.25224 0.51815 0.27404 0.51367 0.25160 0.51676 0.26982 0.51293 0.25522 0.51351 0.25740 0.51302 0.25508 0.51278 0.25427 0.51816 0.22196 0.51888 0.21670 0.52010 0.23150 0.51961 0.23089 0.51246 0.20345 0.51318 0.20904 0.51354 0.25197 0.51514 0.26430 0.51062 0.25735 0.51063 0.25890 0.50772 0.24797 0.50655 0.26090 0.50606 0.24687 0.50940 0.24824 0.48841 0.19091 0.49369 0.21654 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 57 58 59 O O N N N 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 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 -0.175911 -0.185502 0.048304 0.040572 -0.401449 -0.407023 -0.456054 -0.457421 -0.549863 -0.556107 -0.554480 -0.553576 0.255652 0.257698 0.257999 0.261783 -0.542872 -0.548816 -0.396224 -0.393133 0.473465 0.458312 -0.415642 -0.410362 -0.426556 -0.398940 -0.386030 -0.555549 -0.569614 0.219209 0.264226 0.227262 0.225348 0.228972 0.228018 0.234183 0.207806 0.234735 0.213424 0.231855 0.229086 0.231894 0.232949 0.259879 0.264422 0.248401 0.249502 0.284096 0.277783 0.234491 0.220560 0.232036 0.230472 0.244307 0.232553 0.247061 0.242360 0.320673 0.289775 0.00000 -14.03806 -10.01268 -9.99885 -9.95207 -9.94095 -9.92579 -9.91789 -9.91740 -9.91739 -9.91639 -9.91460 -9.91174 -9.91000 -9.90920 -9.90870 -9.90863 -9.90858 -9.90801 -9.90640 -9.90588 -9.90443 -9.90422 -9.90302 -9.90223 -9.90214 -9.90119 -0.97149 -0.95799 -0.92540 -0.91348 -0.80548 -0.79712 -0.78922 -0.77909 -0.74565 -0.73832 -0.72514 -0.69621 -0.68873 -0.67294 -0.66099 -0.64824 -0.63753 -0.63088 -0.60222 -0.58380 -0.56108 -0.55682 -0.55155 -0.54507 -0.53421 -0.52984 -0.52439 -0.51959 -0.50578 -0.48015 -0.47131 -0.45441 -0.44748 -0.44078 -0.43840 -0.43192 -0.42501 -0.42067 -0.41727 -0.40940 -0.40763 -0.40039 -0.38944 -0.38108 -0.37938 -0.37506 -0.36900 -0.36810 -0.36711 -0.36258 -0.36029 -0.35955 -0.34812 -0.34238 -0.33885 -0.32895 -0.32223 -0.31789 -0.31654 -0.31533 -0.31158 -0.31019 -0.30830 -0.30755 -0.30241 -0.30118 -0.29671 -0.29359 -0.28919 -0.28460 -0.24952 -0.24400 -0.23964 -0.23248 -0.22798 -0.21977 -0.21109 -0.19858 -0.19659 -0.18849 -0.09098 -0.08018 -0.04495 -0.03694 -0.02937 -0.01737 0.00153 0.01106 0.03755 0.04889 0.05580 0.07423 0.07635 0.08246 0.08680 0.09412 0.09529 0.09878 0.10041 0.10151 0.10893 0.11435 0.11923 0.12097 0.12365 0.12792 0.13073 0.13352 0.13535 0.13866 0.14168 0.14367 0.14423 0.15270 0.15335 0.15793 0.16119 0.16370 0.16705 0.17407 0.18121 0.18431 0.18556 0.19190 0.19518 0.19920 0.20389 0.20534 0.20632 0.20817 0.21266 0.21487 0.21966 0.22293 0.22891 0.23029 0.23320 0.23940 0.24378 0.24675 0.24979 0.25707 0.26493 0.26988 0.27597 0.27677 0.28115 0.28557 0.29124 0.29389 0.29629 0.30032 0.30312 0.30919 0.31329 0.31787 0.31826 0.32524 0.32855 0.33183 0.33813 0.34064 0.34485 0.34628 0.35191 0.35382 0.35936 0.36194 0.36788 0.37406 0.37907 0.37999 0.38270 0.38578 0.39117 0.39423 0.39708 0.39784 0.40410 0.40511 0.40827 0.41100 0.41452 0.41721 0.42079 0.42791 0.42826 0.43199 0.43746 0.43951 0.44166 0.44353 0.45445 0.45541 0.46061 0.46841 0.47267 0.49000 0.49830 0.49996 0.50507 0.50631 0.51123 0.52227 0.52346 0.52679 0.53702 0.54243 0.54865 0.55361 0.56319 0.56766 0.57907 0.58388 0.58774 0.59571 0.60048 0.62069 0.62751 0.62942 0.63517 0.63614 0.64816 0.65817 0.67083 0.68311 0.69479 0.69591 0.71054 0.72303 0.72883 0.73646 0.75787 0.76235 0.76552 0.78822 0.79352 0.80296 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 58 H 1S 2S 59 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13253 0.85916 0.97726 0.84797 1.32580 1.02901 1.01913 0.45141 0.25160 0.32979 1.13252 0.85916 0.97516 0.85615 1.25009 1.09858 1.02784 0.42226 0.35021 0.26220 1.15989 0.83010 0.89943 0.78281 0.83957 1.08838 0.93548 -0.05972 0.22878 0.25772 1.15988 0.83011 0.89813 0.78541 0.90480 0.90947 1.05134 -0.00369 0.18930 0.24475 1.15926 0.83101 0.83919 0.72065 0.92249 1.03926 1.11480 0.09926 0.26456 0.39033 1.15924 0.83100 0.83537 0.74016 0.98281 1.05549 1.04127 0.15675 0.31889 0.27179 1.17433 0.81425 0.72500 0.63042 0.90278 0.84732 0.89335 0.19160 0.09248 0.17791 1.17433 0.81425 0.72469 0.63358 0.89153 0.89115 0.86221 0.15149 0.18435 0.12265 1.17426 0.81414 0.72049 0.67475 0.85531 0.91480 0.90288 0.12414 0.20429 0.17573 1.17427 0.81418 0.72160 0.66518 0.85725 0.91732 0.89766 0.12126 0.23422 0.15590 1.17427 0.81420 0.72244 0.65553 0.86674 0.87919 0.92570 0.12502 0.13363 0.25012 1.17427 0.81420 0.72244 0.65497 0.84799 0.90504 0.91962 0.10828 0.16904 0.23061 1.17440 0.81382 0.75434 0.42212 0.91478 0.87510 0.79634 -0.09766 -0.06808 0.11517 1.17440 0.81384 0.75435 0.42401 0.89563 0.83717 0.85269 -0.04190 0.02802 -0.03754 1.17442 0.81387 0.75679 0.42327 0.89785 0.88784 0.79148 -0.05709 -0.11254 0.12983 1.17442 0.81386 0.75722 0.42632 0.90357 0.81666 0.85514 -0.06508 0.05168 -0.02781 1.17435 0.81390 0.74573 0.60802 0.91973 0.89927 0.80298 0.15726 0.20194 0.25765 1.17435 0.81393 0.74514 0.60578 0.90408 0.84728 0.87040 0.14148 0.23463 0.24744 1.17437 0.81403 0.74779 0.56804 0.91483 0.90092 0.80385 0.06258 0.19254 0.23959 1.17437 0.81403 0.74796 0.56920 0.90291 0.84161 0.87480 0.05043 0.22367 0.21519 1.17436 0.81398 0.75722 0.40479 0.89796 0.89546 0.81351 -0.13473 -0.21189 0.10586 1.17436 0.81399 0.75780 0.39719 0.89715 0.84136 0.86896 -0.16157 0.01754 -0.10210 1.17438 0.81402 0.75178 0.57587 0.93565 0.89017 0.78349 0.13298 0.14887 0.19416 1.17438 0.81401 0.75145 0.57989 0.93717 0.82068 0.85147 0.18094 0.15013 0.14622 1.17437 0.81403 0.76604 0.53484 0.90218 0.87926 0.81755 0.04380 0.23295 0.24591 1.17437 0.81404 0.76628 0.53314 0.86886 0.85655 0.87243 0.05325 0.21348 0.24051 1.17431 0.81428 0.72658 0.61947 0.88142 0.90602 0.86025 0.15108 0.16399 0.07815 1.17424 0.81419 0.72361 0.66524 0.87584 0.91796 0.89033 0.14095 0.18033 0.15456 1.17425 0.81415 0.72263 0.66968 0.89983 0.88553 0.89787 0.16559 0.14839 0.17961 1.17457 0.81404 0.79341 0.24667 0.87894 0.82689 0.76417 0.09111 0.07295 0.11868 1.17458 0.81408 0.79375 0.24205 0.83202 0.81150 0.82355 0.06931 0.11733 0.06181 0.51523 0.26530 0.51467 0.26947 0.51507 0.26250 0.51466 0.26226 0.51063 0.26110 0.51358 0.25224 0.51038 0.25794 0.51298 0.26277 0.50988 0.26242 0.51276 0.25962 0.51254 0.25722 0.50966 0.26149 0.51387 0.24020 0.51493 0.24581 0.51583 0.24252 0.51552 0.24117 0.51138 0.20731 0.51138 0.20639 0.51209 0.26675 0.51287 0.27608 0.51204 0.25384 0.51253 0.25984 0.51129 0.25073 0.50899 0.25660 0.50718 0.24498 0.51094 0.24744 0.48995 0.19349 0.49216 0.21636 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 57 58 59 O O N N N 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 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 -0.223665 -0.234154 0.037565 0.030501 -0.380806 -0.392758 -0.449446 -0.450226 -0.560781 -0.558857 -0.546848 -0.546463 0.299661 0.299351 0.294289 0.294016 -0.580830 -0.584494 -0.418540 -0.414162 0.483485 0.495321 -0.401387 -0.406346 -0.410925 -0.392916 -0.375544 -0.537259 -0.557530 0.218577 0.260002 0.219476 0.215861 0.222439 0.223084 0.228262 0.234176 0.231679 0.224250 0.227706 0.227623 0.230241 0.228849 0.245924 0.239265 0.241656 0.243306 0.281310 0.282230 0.221159 0.211048 0.234120 0.227625 0.237983 0.234404 0.247841 0.241618 0.316555 0.291482 0.00000 1.98330200e+00 -1.40485610e+00 7.38553539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0411 -3.5708 1.8772 6.4565 -165.7653 -200.7517 -171.9822 -0.5903 -4.4940 1.7276 13.7344 -21.2520 7.5175 -0.5903 -4.4940 1.7276 9.9457 -149.5333 30.7827 137.0698 -9.6706 39.2090 -28.7082 -10.3972 -2.0798 24.1923 -12604.2545 -7557.1563 -927.3288 1272.0257 -238.2829 1729.3569 311.5458 -109.0406 202.8606 -3597.9028 -2281.7215 -1350.9524 -41.2788 37.0997 428.8629 0 -1337.1334972 4.672E-9 1.707E-5 10.2112025,-15.8003092,5.5891067,-0.4389002,-3.3411747,1.2844471 C01 [X(C25H28N4O2)] 1.983302 -1.4048561 0.7385535 @ -0.000008726 -0.000001947 -0.000003984 -0.000005977 0.000000123 0.000008997 -0.000023987 0.000000144 -0.000039369 -0.000002927 0.000011069 0.000009624 0.000068373 -0.000018612 -0.000011745 -0.000030662 -0.000007000 -0.000005364 0.000005616 0.000009894 -0.000024266 0.000024753 0.000032443 -0.000042025 -0.000000341 -0.000015595 0.000030069 -0.000028008 -0.000025813 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0.000006990 0.000001176 0.000006810 0.000009875 -0.000009270 0.000003651 0.000019496 0.000002742 -0.000001462 0.000008767 -0.000004956 -0.000003421 -0.000000652 -0.000008295 -0.000002562 0.000005471 -0.000000259 0.000014892 0.000006954 -0.000002814 0.000001112 -0.000001250 0.000009388 -0.000002340 -0.000003437 -0.000004323 -0.000000021 -0.000005974 0.000001359 -0.000007606 -0.000002329 0.000009492 -0.000000825 -0.000003158 -0.000001783 0.000002175 -0.000012786 0.000000309 0.000005963 0.000010546 -0.000024412 -0.000000129 -0.000004288 0.000000659 -0.000009077 -0.000000769 -0.000010866 0.000004426 0.000000058 -0.000010571 -0.000000907 -0.000008233 0.000002679 -0.000006471 -0.000007010 -0.000000904 -0.000000220 -0.000005871 -0.000005998 -0.000000060 -0.000003660 0.000002476 0.000007662 -0.000011109 -0.000002296 -0.000001121 0.000003485 0.000000222 388.2930999999997 AuxInfo=1/0/N:7,8,27,11,12,9,10,28,29,23,24,19,20,17,18,25,26,21,22,15,16,13,14,30,31,3,4,5,6,1,2/E:(1,2)(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2,30.1,31.1/rA:59O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11s13;s12s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s21;s4s22;;s27;s27;s1s5s28;s2s6s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292339 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H28N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.2930999999997 0 1 AuxInfo=1/0/N:7,8,27,11,12,9,10,28,29,23,24,19,20,17,18,25,26,21,22,15,16,13,14,30,31,3,4,5,6,1,2/E:(1,2)(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2,30.1,31.1/rA:59O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11s13;s12s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s21;s4s22;;s27;s27;s1s5s28;s2s6s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20907.inp" -scrdir="/scratch/" chk=000292339-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292339 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 16 16 14 14 14 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 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000047 0.068162 0.022512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2932.6070079161 366 856 366 111 111 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 59 59 59 1.00e+00 60 F C25H28N4O2 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 0 0 0 388.2930999999997 AuxInfo=1/0/N:7,8,27,11,12,9,10,28,29,23,24,19,20,17,18,25,26,21,22,15,16,13,14,30,31,3,4,5,6,1,2/E:(1,2)(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)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2,30.1,31.1/rA:59O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11s13;s12s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s21;s4s22;;s27;s27;s1s5s28;s2s6s29;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1994987 0.0885059 0.0654468 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= 29403 NPrTT= 150066 LenC2= 23595 LenP2D= 70035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.61D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 346 346 346 346 346 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1336.53729991598 -1336.20374692878 0.333552987197 -1336.95359931460 -0.749852385815 -1337.08267137028 -0.129072055677 -1337.12695427309 -0.044282902813 -1337.13288674153 -0.005932468441 -1337.13322428459 -0.000337543060 -1337.13327806524 -0.000053780653 -1337.13329145701 -0.000013391764 -1337.13346937731 -0.000177920305 -1337.13349023216 -0.000020854844 -1337.13348218869 0.000008043465 -1337.13349137328 -0.000009184590 -1337.13349174793 -0.000000374645 -1337.13349175264 -0.000000004713 -1337.13349175292 -0.000000000279 -1337.13349175314 -0.000000000226 -1337.13349175320 -0.000000000060 -1337.13349175 18 1.330513528358e+03 -8.977498284146e+03 3.377244256119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425536 IEndB= 425536 NGot= 402653184 MDV= 402378611 LenX= 402378611 LenY= 402244214 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.83D-14 1.00D-09 XBig12= 1.61D+03 2.35D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.83D-14 1.00D-09 XBig12= 5.69D+02 2.58D+00. 177 vectors produced by pass 2 Test12= 2.83D-14 1.00D-09 XBig12= 1.76D+00 9.03D-02. 177 vectors produced by pass 3 Test12= 2.83D-14 1.00D-09 XBig12= 7.14D-04 2.01D-03. 108 vectors produced by pass 4 Test12= 2.83D-14 1.00D-09 XBig12= 7.40D-08 1.97D-05. 10 vectors produced by pass 5 Test12= 2.83D-14 1.00D-09 XBig12= 7.99D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 2.83D-14 1.00D-09 XBig12= 3.74D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 828 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 550.548 19.228 262.264 -6.449 49.091 213.251 1024.301 33.321 459.352 -7.462 156.606 438.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17832.700S 2018-04-10T06:49:00.000+02:00 -18.74538 -18.73180 -14.07134 -14.05843 -14.04871 -14.03807 -10.01269 -9.99885 -9.95206 -9.94096 -9.92579 -9.91789 -9.91740 -9.91739 -9.91638 -9.91460 -9.91174 -9.90999 -9.90920 -9.90870 -9.90864 -9.90858 -9.90801 -9.90640 -9.90588 -9.90442 -9.90423 -9.90302 -9.90222 -9.90214 -9.90119 -0.97149 -0.95799 -0.92540 -0.91348 -0.80548 -0.79712 -0.78922 -0.77909 -0.74565 -0.73832 -0.72514 -0.69621 -0.68873 -0.67294 -0.66098 -0.64824 -0.63753 -0.63088 -0.60222 -0.58380 -0.56108 -0.55682 -0.55155 -0.54507 -0.53421 -0.52984 -0.52438 -0.51958 -0.50578 -0.48015 -0.47131 -0.45442 -0.44748 -0.44078 -0.43840 -0.43192 -0.42501 -0.42067 -0.41727 -0.40940 -0.40762 -0.40039 -0.38944 -0.38108 -0.37937 -0.37506 -0.36900 -0.36810 -0.36711 -0.36258 -0.36029 -0.35955 -0.34812 -0.34238 -0.33885 -0.32895 -0.32223 -0.31788 -0.31654 -0.31533 -0.31158 -0.31019 -0.30830 -0.30755 -0.30241 -0.30118 -0.29671 -0.29359 -0.28919 -0.28460 -0.24952 -0.24399 -0.23963 -0.23249 -0.22798 -0.21977 -0.21109 -0.19857 -0.19659 -0.18849 -0.09097 -0.08017 -0.04495 -0.03694 -0.02936 -0.01737 0.00154 0.01106 0.03755 0.04889 0.05581 0.07423 0.07635 0.08246 0.08681 0.09413 0.09529 0.09878 0.10041 0.10151 0.10893 0.11435 0.11923 0.12097 0.12366 0.12792 0.13073 0.13352 0.13535 0.13867 0.14168 0.14367 0.14423 0.15270 0.15334 0.15793 0.16119 0.16369 0.16705 0.17407 0.18122 0.18431 0.18556 0.19191 0.19518 0.19922 0.20389 0.20536 0.20632 0.20817 0.21266 0.21487 0.21964 0.22294 0.22891 0.23030 0.23320 0.23936 0.24379 0.24676 0.24982 0.25707 0.26493 0.26988 0.27596 0.27678 0.28115 0.28557 0.29125 0.29390 0.29627 0.30032 0.30314 0.30921 0.31329 0.31789 0.31827 0.32524 0.32850 0.33182 0.33814 0.34067 0.34484 0.34628 0.35191 0.35382 0.35936 0.36192 0.36787 0.37407 0.37907 0.37999 0.38272 0.38576 0.39117 0.39423 0.39711 0.39785 0.40409 0.40511 0.40828 0.41100 0.41450 0.41722 0.42078 0.42792 0.42826 0.43199 0.43746 0.43952 0.44167 0.44353 0.45447 0.45542 0.46062 0.46841 0.47267 0.49000 0.49829 0.49997 0.50509 0.50628 0.51124 0.52225 0.52345 0.52678 0.53701 0.54244 0.54867 0.55360 0.56320 0.56767 0.57908 0.58386 0.58773 0.59570 0.60050 0.62068 0.62750 0.62942 0.63517 0.63612 0.64816 0.65818 0.67085 0.68312 0.69480 0.69592 0.71058 0.72303 0.72884 0.73650 0.75789 0.76234 0.76552 0.78822 0.79353 0.80296 0.81269 0.81975 0.82779 0.85394 0.85814 0.86970 0.87984 0.89172 0.91964 0.92203 0.92760 0.93631 0.94013 0.94295 0.95193 0.95565 0.96366 0.97274 0.98082 0.98642 0.99174 0.99889 1.00170 1.01814 1.02536 1.03442 1.03786 1.04908 1.05351 1.07041 1.07683 1.08694 1.09781 1.10202 1.11805 1.12382 1.12830 1.13727 1.16225 1.16473 1.16869 1.17087 1.17833 1.19682 1.20176 1.22537 1.23715 1.23936 1.26531 1.27649 1.29074 1.30983 1.32330 1.35530 1.36501 1.40239 1.42237 1.42919 1.44683 1.46512 1.46792 1.47953 1.56063 1.56767 1.71704 1.73916 22.30101 22.31757 22.39112 22.47568 22.51156 22.52181 22.54801 22.55938 22.58257 22.58873 22.59592 22.62059 22.62560 22.63127 22.63979 22.65119 22.66360 22.67508 22.68272 22.68933 22.69434 22.74034 22.75255 22.79830 22.81456 31.42773 31.44925 31.52891 31.53704 41.56329 41.57467 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 57 58 59 O O N N N 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 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 -0.223715 -0.234130 0.037570 0.030407 -0.380713 -0.392862 -0.449379 -0.450319 -0.560690 -0.558847 -0.546965 -0.546458 0.299495 0.299458 0.294351 0.294079 -0.580737 -0.584597 -0.418585 -0.414350 0.483539 0.495389 -0.401395 -0.406405 -0.411059 -0.392738 -0.375496 -0.537478 -0.557496 0.218664 0.260068 0.219468 0.215855 0.222464 0.223109 0.228254 0.234164 0.231667 0.224234 0.227731 0.227649 0.230236 0.228839 0.245907 0.239330 0.241658 0.243389 0.281332 0.282240 0.221159 0.210995 0.234147 0.227631 0.238041 0.234477 0.247828 0.241610 0.316501 0.291478 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 28 29 30 31 O O N N N 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 C -0.223715 -0.234130 0.037570 0.030407 -0.064213 -0.101383 -0.014056 -0.004746 -0.098272 -0.102946 -0.091585 -0.087383 0.299495 0.299458 0.294351 0.294079 -0.334830 -0.345267 -0.176926 -0.170960 0.483539 0.495389 -0.120063 -0.124165 -0.189900 -0.181743 0.086282 -0.064961 -0.068058 0.218664 0.260068 0.00000 2.37798280e+00 -6.08301638e-01 6.52420632e-01 5.50547827e+02 1.92284477e+01 2.62264343e+02 -6.44925118e+00 4.90911847e+01 2.13250556e+02 -6.2275 -1.5039 -0.0004 -0.0003 0.0007 4.8530 13.5716 19.2755 23.5400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9439 18.9519 23.0934 26.0133 39.8261 44.9146 52.2302 53.4255 62.7442 98.1355 121.3669 128.3158 138.1978 163.1436 163.4586 172.6639 178.1725 183.5549 194.9529 217.3862 222.4178 231.7635 244.7663 248.8228 269.1082 284.3553 344.0810 348.9490 360.5234 364.8040 389.6747 421.8395 424.0158 433.2302 437.5378 444.6192 469.9868 537.8162 540.0790 557.5805 564.0876 567.9238 590.1403 618.4335 618.9831 628.5163 644.2017 649.4034 653.6709 673.6953 715.7559 716.8621 736.4156 752.6979 753.0271 780.3363 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