Gaussian 09 GINC-KIMIK2125 CBGUSER 000114217 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.27359999999976 0 1 AuxInfo=1/0/N:24,27,25,26,13,12,22,23,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,18.3,19.3,20.3,21.3,23.3/rA:58ONCCCCCCC3CCCCC3CC3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s1;s22;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28935.inp" -scrdir="/scratch/" chk=000114217.chk nprocshared=8 mem=28GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114217 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 19 24 5 11 15 4 6 7 9 5 8 28 10 29 11 30 31 12 32 33 13 34 35 14 16 14 36 37 38 39 13 40 41 42 43 17 18 44 45 19 46 20 47 21 48 49 20 50 22 23 25 51 26 52 53 54 55 27 56 27 57 58 1.363 1.4257 1.4607 1.5134 1.4531 1.5301 1.6053 1.5478 1.583 1.5496 1.5399 1.0991 1.5223 1.0999 1.6118 1.0981 1.097 1.5326 1.099 1.0952 1.5292 1.0935 1.0965 1.4568 1.4008 1.5622 1.0975 1.0937 1.0981 1.096 1.5278 1.0962 1.0959 1.0958 1.0971 1.399 1.5299 1.0975 1.0978 1.3977 1.0859 1.3931 1.0866 1.5088 1.097 1.0983 1.396 1.0848 1.3864 1.3864 1.3948 1.0863 1.395 1.0863 1.0953 1.0951 1.0954 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 A113 A114 A115 A116 A117 A118 19 5 5 11 4 4 4 6 6 7 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 11 11 30 3 3 3 12 12 32 4 4 4 13 13 34 3 3 14 5 5 5 14 14 36 2 2 2 6 6 38 7 7 7 13 13 40 8 8 8 12 12 42 9 9 10 2 2 2 18 18 44 9 9 19 14 14 20 15 15 15 21 21 48 1 1 16 17 17 19 18 18 22 21 21 25 21 21 26 1 1 1 53 53 54 22 22 27 23 23 27 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 24 11 15 15 6 7 9 7 9 9 5 8 28 8 28 28 4 10 29 10 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 16 16 14 36 37 36 37 37 6 38 39 38 39 39 13 40 41 40 41 41 12 42 43 42 43 43 10 17 17 18 44 45 44 45 45 19 46 46 20 47 47 21 48 49 48 49 49 16 20 20 19 50 50 22 23 23 25 51 51 26 52 52 53 54 55 54 55 55 27 56 56 27 57 57 26 58 58 116.9999 106.6278 113.3184 112.989 104.5248 108.4665 105.5089 110.6229 113.1565 113.8845 100.2636 114.4822 109.2877 119.4626 110.6976 102.6475 110.4534 139.7009 81.7452 109.8335 111.0514 84.9357 114.6276 109.7933 110.1534 108.4225 107.3813 106.0884 113.2482 108.9165 111.472 107.6172 109.6262 105.5996 110.1197 113.3654 109.4104 107.7624 109.5807 106.4924 121.6928 120.2183 118.0883 103.8183 110.7635 113.0309 109.5964 111.5466 108.0461 115.404 110.4282 108.2582 107.259 108.4914 106.646 111.9517 109.2636 110.129 109.2732 109.5141 106.5578 111.625 109.7046 109.4531 109.7411 109.3717 106.8249 121.7587 120.1355 118.0164 111.0484 111.7193 108.825 109.8198 108.8692 106.4083 120.5014 120.8756 118.6222 119.8653 120.4672 119.6544 111.3778 111.4123 110.3424 108.2558 109.4865 105.7864 119.5775 119.5659 120.8565 120.4781 115.7447 123.7704 119.3774 119.3857 121.2369 119.383 121.1527 119.4641 119.3727 121.1645 119.4627 111.6299 107.1286 111.6295 106.8498 112.3689 106.8534 120.0015 120.0016 119.9969 119.9991 120.0048 119.9961 120.0069 120.0016 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 24 24 19 19 19 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 3 3 3 8 8 8 28 28 28 3 3 3 5 5 5 28 28 28 2 2 2 4 4 4 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 16 16 3 3 14 14 5 5 36 36 37 37 7 7 7 40 40 40 41 41 41 9 9 10 10 2 2 2 44 44 44 45 45 45 9 9 46 46 14 14 47 47 15 15 48 48 49 49 1 1 16 16 18 18 23 23 18 18 22 22 21 21 51 51 21 21 52 52 22 22 56 56 23 23 57 57 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 24 24 24 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 16 20 53 54 55 4 10 29 4 10 29 6 38 39 6 38 39 18 44 45 18 44 45 5 8 28 5 8 28 5 8 28 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 14 16 14 16 14 16 2 10 29 2 10 29 2 10 29 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 13 40 41 13 40 41 13 40 41 12 42 43 12 42 43 12 42 43 10 17 10 17 19 46 19 46 9 17 9 17 9 17 8 42 43 8 42 43 8 42 43 20 47 20 47 21 48 49 21 48 49 21 48 49 1 20 1 20 19 50 19 50 22 23 22 23 22 23 17 50 17 50 25 51 25 51 26 52 26 52 27 56 27 56 27 57 27 57 26 58 26 58 25 58 25 58 179.8436 -0.0015 -63.3527 179.9999 63.3484 43.3818 -138.088 -66.0863 -81.5487 96.9815 168.9833 20.7745 -101.0542 142.5375 145.9059 24.0772 -92.3311 -60.5049 62.476 179.6729 178.0715 -58.9476 58.2493 58.5666 -172.2585 -57.787 176.6084 -54.2168 60.2547 -61.0022 68.1726 -177.3558 -1.2078 -123.5147 120.0102 -117.7663 119.9268 3.4517 113.0742 -9.2327 -125.7078 52.724 -66.9741 176.9051 166.8154 47.1172 -69.0036 -64.4169 175.8849 59.7641 20.8729 -158.8477 -92.8158 87.4637 139.714 -40.0065 -92.1258 88.8847 -3.3087 142.0009 -36.9886 -129.1821 23.1678 -155.8217 111.9849 55.9107 -64.8988 176.4085 174.7329 53.9234 -64.7693 -62.3933 176.7972 58.1045 124.172 6.6149 -114.7957 -57.2919 -174.849 63.7404 53.2804 -64.2767 174.3127 -44.4268 79.0888 -166.0644 78.6205 -157.8639 -43.0171 -167.154 -43.6384 71.2084 -54.3244 -175.5117 67.7693 66.1145 -55.0728 -171.7918 -179.5055 59.3072 -57.4118 -54.0264 -175.8915 67.2005 70.0891 -51.776 -168.6839 -174.4216 63.7133 -53.1946 6.9737 -176.5338 -173.3 3.1925 177.0812 -2.5983 -2.6493 177.6712 10.3584 -166.2056 128.7236 -47.8405 -111.6657 71.7703 54.2911 176.1351 -66.9831 175.4728 -62.6831 54.1986 -68.1536 53.6905 170.5722 -1.5973 179.7237 175.0247 -3.6543 -179.0528 59.9598 -57.2369 56.8789 -64.1086 178.6947 -59.2569 179.7557 62.5589 -179.2994 0.5437 0.3873 -179.7696 -0.5791 -179.6664 178.1107 -0.9766 -89.9791 89.9997 32.8376 -147.1836 147.71 -32.3112 -179.0088 0.0023 1.1481 -179.8409 179.9866 0.1431 0.0082 -179.8353 -179.9882 -0.1084 -0.0098 179.87 -0.008 -179.963 179.8382 -0.1168 0.0112 179.9612 -179.8706 0.0794 0.0096 -179.9832 179.9646 -0.0282 -0.0112 179.9816 -179.9613 0.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 21087 LenP2D= 64818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.82D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00383 0.00398 0.00506 0.00592 0.00768 0.00803 0.00890 0.01197 0.01300 0.01340 0.01489 0.01601 0.01793 0.02033 0.02102 0.02106 0.02112 0.02140 0.02150 0.02155 0.02158 0.02158 0.02158 0.02160 0.02163 0.02178 0.02180 0.02209 0.02216 0.02251 0.02646 0.02801 0.03262 0.03481 0.03872 0.04028 0.04165 0.04221 0.04413 0.04460 0.04801 0.04843 0.04888 0.05150 0.05382 0.05450 0.05533 0.05547 0.05624 0.05726 0.05825 0.06134 0.06472 0.06635 0.07547 0.07648 0.07786 0.07944 0.08144 0.08155 0.08170 0.08228 0.08747 0.08941 0.09091 0.09214 0.09542 0.09797 0.09953 0.10330 0.10691 0.11145 0.11957 0.12082 0.12699 0.12797 0.13061 0.13805 0.15544 0.15870 0.15954 0.15994 0.15998 0.16000 0.16000 0.16002 0.16008 0.16017 0.16033 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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 A111 A112 A113 A114 A115 A116 A117 A118 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.65968 2.76553 2.81154 2.93062 2.79619 2.91474 3.06618 2.93028 3.00231 2.96687 2.91637 2.09437 2.89939 2.07393 3.02288 2.09071 2.09547 2.92935 2.09837 2.09264 2.93281 2.08843 2.09505 2.76425 2.66249 2.96536 2.09146 2.09015 2.10303 2.09219 2.93047 2.09285 2.09295 2.09270 2.09851 2.66174 2.92902 2.11915 2.09267 2.67824 2.06839 2.67402 2.07342 2.87349 2.09178 2.08913 2.66803 2.06711 2.68250 2.68153 2.67043 2.07446 2.67110 2.07381 2.09361 2.07875 2.09356 2.67306 2.07158 2.67254 2.07149 2.07097 2.04555 1.75193 2.06508 1.95058 1.78984 1.94293 1.79563 1.95205 1.99573 1.97222 1.67364 1.99581 1.89807 2.14331 1.90668 1.83606 1.92453 2.38060 1.63494 1.89774 1.84746 1.63756 2.02787 1.91904 1.89425 1.91492 1.84646 1.85188 1.95508 1.87138 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-0.00014 0.00004 0.00003 0.00003 0.00001 0.00005 0.00003 -0.00008 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 -0.00006 -0.00004 -0.00004 -0.00007 -0.00005 -0.00006 -0.00003 -0.00014 -0.00015 -0.00014 -0.00010 -0.00011 -0.00011 -0.00014 -0.00014 -0.00014 0.00007 0.00005 0.00007 0.00005 -0.00002 0.00006 -0.00004 0.00004 0.00000 0.00003 0.00005 0.00008 -0.00001 0.00002 0.00001 -0.00007 0.00003 -0.00005 0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00006 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 2.65966 2.76548 2.81170 2.93033 2.79624 2.91480 3.06628 2.93024 3.00237 2.96681 2.91634 2.09436 2.89924 2.07393 3.02285 2.09071 2.09546 2.92936 2.09836 2.09264 2.93278 2.08843 2.09505 2.76426 2.66249 2.96541 2.09146 2.09013 2.10307 2.09221 2.93047 2.09284 2.09293 2.09270 2.09851 2.66174 2.92894 2.11913 2.09268 2.67823 2.06838 2.67399 2.07342 2.87348 2.09177 2.08914 2.66802 2.06711 2.68250 2.68151 2.67041 2.07446 2.67110 2.07381 2.09361 2.07875 2.09356 2.67306 2.07157 2.67252 2.07149 2.07097 2.04549 1.75205 2.06508 1.95058 1.78990 1.94293 1.79553 1.95205 1.99570 1.97227 1.67362 1.99575 1.89809 2.14330 1.90672 1.83609 1.92450 2.38061 1.63495 1.89774 1.84749 1.63755 2.02791 1.91898 1.89423 1.91496 1.84647 1.85188 1.95513 1.87140 1.95437 1.89548 1.93049 1.85210 1.90415 1.95202 1.92147 1.89621 1.92102 1.86863 2.14450 2.08019 2.05708 1.72150 1.96739 2.01728 1.90564 1.95816 1.88841 2.02342 1.90316 1.89360 1.88112 1.88921 1.86747 1.94753 1.91230 1.91145 1.91873 1.90741 1.86455 1.94523 1.92097 1.90960 1.91809 1.90416 1.86390 2.12971 2.06958 2.07847 1.94101 1.96838 1.88881 1.90129 1.90146 1.86016 2.13287 2.10708 2.04317 2.14418 2.06768 2.07110 1.95117 1.89581 1.88382 1.92266 1.93700 1.87091 2.00795 2.17813 2.09709 2.06501 2.09238 2.12564 2.10835 2.10963 2.06464 2.11182 2.08157 2.08977 2.11135 2.08140 2.09042 1.94428 1.83656 1.94343 1.91396 1.90977 1.91459 2.09635 2.09309 2.09373 2.09685 2.09244 2.09388 2.08536 2.09879 2.09903 -3.13392 0.01246 -1.07748 3.13288 1.05976 0.91601 -2.71173 -0.97579 -1.20973 1.44572 -3.10153 0.28731 -1.83863 2.41641 2.49221 0.36626 -1.66188 -1.19506 0.94681 3.00018 3.06664 -1.07468 0.97869 1.00310 -3.00895 -0.96290 3.09303 -0.91902 1.12703 -1.07306 1.19808 -3.03906 0.00440 -2.18334 2.08133 -2.07916 2.01628 -0.00224 1.93420 -0.25354 -2.27206 0.88350 -1.19440 3.06404 2.87439 0.79649 -1.22826 -1.12690 3.07838 1.05364 0.32687 -2.75605 -1.59952 1.60073 2.42386 -0.65907 -1.77362 1.71514 -0.02601 2.34487 -0.44956 -2.19070 0.18519 -2.60924 1.93280 0.96094 -1.13727 3.07074 2.97146 0.87325 -1.20192 -1.12036 3.06462 0.98945 2.52065 0.51204 -1.67241 -1.10211 -3.11071 0.98801 0.78574 -1.22286 2.87586 -0.80003 1.33759 -2.93146 1.38975 -2.75582 -0.74168 -2.90278 -0.76516 1.24898 -0.93496 -3.06407 1.17929 1.12869 -1.00042 -3.04024 -3.12864 1.02543 -1.01439 -0.98261 -3.11536 1.12484 1.14960 -0.98315 -3.02613 -3.09269 1.05775 -0.98524 0.20091 -3.05353 -2.99861 0.03013 3.07047 -0.05913 -0.01540 3.13819 0.16917 -2.85901 2.22532 -0.80286 -1.96453 1.29048 0.99364 3.12806 -1.11698 3.11904 -1.02973 1.00842 -1.12296 1.01146 3.04960 -0.01667 -3.13510 3.01545 -0.10298 -3.12571 1.03230 -0.99070 0.97743 -1.14774 3.11244 -1.04530 3.11271 1.08971 3.13207 -0.01407 -0.02110 3.11595 -0.01258 -3.13614 3.10581 -0.01775 -1.48888 1.61591 0.62076 -2.55764 2.69003 -0.48837 -3.11862 0.00457 0.02799 -3.13200 3.10482 -0.04416 -0.00089 3.13331 -3.10461 0.04235 0.00107 -3.13515 -0.00066 3.13720 -3.13483 0.00304 0.00030 -3.13671 3.13649 -0.00051 0.00204 3.13880 -3.13582 0.00094 -0.00186 -3.13862 3.13514 -0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.002807 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.336891e-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 R60 R61 R62 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 19 24 5 11 15 4 6 7 9 5 8 28 10 29 11 30 31 12 32 33 13 34 35 14 16 14 36 37 38 39 13 40 41 42 43 17 18 44 45 19 46 20 47 21 48 49 20 50 22 23 25 51 26 52 53 54 55 27 56 27 57 58 1.4074 1.4635 1.4878 1.5508 1.4797 1.5424 1.6226 1.5506 1.5888 1.57 1.5433 1.1083 1.5343 1.0975 1.5996 1.1064 1.1089 1.5501 1.1104 1.1074 1.552 1.1051 1.1087 1.4628 1.4089 1.5692 1.1068 1.1061 1.1129 1.1071 1.5507 1.1075 1.1075 1.1074 1.1105 1.4085 1.55 1.1214 1.1074 1.4173 1.0945 1.415 1.0972 1.5206 1.1069 1.1055 1.4119 1.0939 1.4195 1.419 1.4131 1.0978 1.4135 1.0974 1.1079 1.1 1.1079 1.4145 1.0962 1.4142 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A111 A112 A113 A114 A115 A116 A117 A118 19 5 5 11 4 4 4 6 6 7 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 11 11 30 3 3 3 12 12 32 4 4 4 13 13 34 3 3 14 5 5 5 14 14 36 2 2 2 6 6 38 7 7 7 13 13 40 8 8 8 12 12 42 9 9 10 2 2 2 18 18 44 9 9 19 14 14 20 15 15 15 21 21 48 1 1 16 17 17 19 18 18 22 21 21 25 21 21 26 1 1 1 53 53 54 22 22 27 23 23 27 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 24 11 15 15 6 7 9 7 9 9 5 8 28 8 28 28 4 10 29 10 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 16 16 14 36 37 36 37 37 6 38 39 38 39 39 13 40 41 40 41 41 12 42 43 42 43 43 10 17 17 18 44 45 44 45 45 19 46 46 20 47 47 21 48 49 48 49 49 16 20 20 19 50 50 22 23 23 25 51 51 26 52 52 53 54 55 54 55 55 27 56 56 27 57 57 26 58 58 117.2013 100.3785 118.3205 111.7601 102.5501 111.3216 102.8819 111.844 114.3467 112.9999 95.8925 114.3517 108.7512 122.8028 109.2445 105.1984 110.2672 136.3985 93.6749 108.7327 105.8517 93.8253 116.1883 109.9529 108.5328 109.7171 105.7941 106.105 112.0179 107.2221 111.9771 108.6056 110.6081 106.1201 109.102 111.8424 110.0911 108.6414 110.0687 107.065 122.8694 119.1858 117.8625 98.6372 112.7216 115.5806 109.1885 112.1939 108.1956 115.9316 109.0378 108.4904 107.7842 108.2457 107.0052 111.5849 109.5641 109.5186 109.9365 109.287 106.8312 111.4518 110.064 109.4136 109.8974 109.1013 106.794 122.0243 118.5774 119.0872 111.2102 112.7844 108.2216 108.9326 108.945 106.5794 122.2053 120.7261 117.0653 122.8527 118.4705 118.6638 111.7919 108.6194 107.9349 110.162 110.9831 107.1964 115.0451 124.8014 120.153 118.3168 119.8839 121.791 120.8007 120.872 118.2947 120.9984 119.2657 119.7346 120.9718 119.2551 119.7724 111.3981 105.2272 111.3502 109.6625 109.4216 109.6983 120.112 119.9252 119.9625 120.1407 119.8888 119.97 119.4824 120.2519 120.2651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 24 24 19 19 19 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 3 3 3 8 8 8 28 28 28 3 3 3 5 5 5 28 28 28 2 2 2 4 4 4 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 16 16 3 3 14 14 5 5 36 36 37 37 7 7 7 40 40 40 41 41 41 9 9 10 10 2 2 2 44 44 44 45 45 45 9 9 46 46 14 14 47 47 15 15 48 48 49 49 1 1 16 16 18 18 23 23 18 18 22 22 21 21 51 51 21 21 52 52 22 22 56 56 23 23 57 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 19 19 24 24 24 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 16 20 53 54 55 4 10 29 4 10 29 6 38 39 6 38 39 18 44 45 18 44 45 5 8 28 5 8 28 5 8 28 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 14 16 14 16 14 16 2 10 29 2 10 29 2 10 29 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 13 40 41 13 40 41 13 40 41 12 42 43 12 42 43 12 42 43 10 17 10 17 19 46 19 46 9 17 9 17 9 17 8 42 43 8 42 43 8 42 43 20 47 20 47 21 48 49 21 48 49 21 48 49 1 20 1 20 19 50 19 50 22 23 22 23 22 23 17 50 17 50 25 51 25 51 26 52 26 52 27 56 27 56 27 57 27 57 26 58 26 58 25 58 25 -179.5438 0.729 -61.754 179.4819 60.7001 52.4758 -155.376 -55.9147 -69.3157 82.8325 -177.7062 16.4715 -105.3362 138.4569 142.7992 20.9914 -95.2154 -68.5191 54.1984 171.8512 175.6666 -61.6159 56.0368 57.4777 -172.3922 -55.1635 177.2192 -52.6507 64.5779 -61.48 68.6501 -174.1212 0.2533 -125.0936 119.2511 -119.1237 115.5294 -0.1259 110.8278 -14.519 -130.1743 50.6235 -68.4321 175.556 164.6881 45.6325 -70.3793 -64.5695 176.3749 60.363 18.7258 -157.9026 -91.6483 91.7233 138.8765 -37.7519 -101.6289 98.2609 -1.4992 134.3369 -25.7733 -125.5334 10.6011 -149.5092 110.7308 55.049 -65.1662 175.9359 170.249 50.0339 -68.864 -64.1995 175.5854 56.6875 144.425 29.3359 -95.8186 -63.1413 -178.2305 56.615 45.0232 -70.066 164.7795 -45.8492 76.6227 -167.9644 79.6173 -157.9108 -42.4979 -166.3279 -43.856 71.5569 -53.5781 -175.5671 67.5604 64.6587 -57.3303 -174.2027 -179.264 58.747 -58.1255 -56.2935 -178.489 64.4551 65.8718 -56.3237 -173.3796 -177.1942 60.6104 -56.4455 11.5145 -174.9524 -171.815 1.7181 175.9224 -3.39 -0.8746 179.813 9.6905 -163.8107 127.4998 -46.0013 -112.5619 73.9369 56.9362 179.2277 -63.9952 178.7102 -58.9983 57.7788 -64.3371 57.9545 174.7316 -0.9509 -179.6252 172.7757 -5.8985 -179.0819 59.1552 -56.7548 56.0088 -65.7541 178.3359 -59.8836 178.3535 62.4436 179.4505 -0.8086 -1.2133 178.5276 -0.72 -179.6909 177.9519 -1.0191 -85.3062 92.5831 35.5642 -146.5465 154.128 -27.9827 -178.684 0.2662 1.6018 -179.4479 177.891 -2.5333 -0.0515 179.5241 -177.8794 2.43 0.0616 -179.629 -0.0375 179.7486 -179.6112 0.1749 0.0173 -179.7194 179.7064 -0.0304 0.1169 179.8394 -179.6691 0.0534 -0.107 -179.8295 179.6295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.27359999999976 AuxInfo=1/0/N:24,27,25,26,13,12,22,23,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,18.3,19.3,20.3,21.3,23.3/rA:58ONCCCCCCC3CCCCC3CC3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s1;s22;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4257590 0.0867728 0.0827786 -9.91146 -9.90982 -9.90170 -9.90063 -9.89925 -9.89776 -9.89574 -9.89524 -9.89479 -9.89464 -9.89425 -9.89321 -9.89136 -9.89089 -9.89085 -9.89035 -9.88227 -9.88071 -9.88053 -9.87728 -9.87610 -9.87396 -0.98736 -0.85155 -0.78658 -0.78137 -0.75552 -0.72105 -0.70909 -0.69731 -0.68200 -0.67336 -0.66899 -0.65374 -0.64498 -0.63488 -0.61136 -0.57855 -0.56503 -0.55364 -0.54380 -0.54228 -0.52062 -0.51954 -0.51115 -0.49277 -0.47959 -0.46077 -0.45680 -0.43533 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1.50864 1.54284 1.57446 1.62146 1.69758 1.83166 22.33790 22.36625 22.51790 22.52830 22.54238 22.56945 22.57657 22.58447 22.60443 22.62449 22.63601 22.65682 22.66236 22.67868 22.69684 22.69859 22.71291 22.71595 22.72168 22.73379 22.75665 22.77086 22.79981 22.81703 22.82440 31.62711 41.57928 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 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-0.00007 0.00142 -0.00137 -0.00008 0.00011 -0.00223 -0.00221 0.00417 0.00405 -0.00354 0.00299 -0.00623 0.00152 0.00062 0.00229 -0.00082 -0.00768 0.00712 0.00142 0.00055 0.01762 0.06884 -0.02253 0.00410 -0.02509 0.00257 -0.02001 -0.01633 -0.00656 -0.01960 0.00373 0.00669 -0.01356 -0.04626 -0.01211 -0.02911 0.02923 -0.05455 -0.01960 0.10525 -0.05641 -0.07760 0.05113 -0.01895 0.00406 0.02241 0.01001 0.03089 0.01486 0.01246 0.05595 -0.01723 0.01784 0.10919 -0.00896 0.00373 -0.00043 -0.00724 -0.00317 -0.00006 -0.00001 -0.00217 -0.00457 -0.00062 -0.00031 -0.00343 -0.00036 0.00023 0.00146 0.00169 -0.00924 -0.00111 -0.19743 0.00715 0.25436 0.16854 -0.01541 0.20848 0.34479 0.01458 0.16839 0.35480 0.12128 -0.23851 0.09924 -0.09963 -0.48052 -0.16917 0.39279 0.25488 0.01134 -0.15348 -0.03881 -0.23035 0.16382 -0.00792 -0.00341 -0.18003 0.05338 0.19355 -0.01042 -0.01148 0.31735 -0.01103 0.00615 0.10308 0.13894 0.07689 0.01187 0.13227 -0.15557 -0.17495 0.48624 0.16638 0.15625 0.37961 -0.55996 0.20823 0.03969 -0.44874 0.32951 -0.33145 0.11631 0.29660 -0.70498 -0.26959 -0.10504 -0.06947 -0.07133 0.13531 0.09789 -0.24398 0.27799 0.06723 -0.12759 0.15905 0.34909 0.27307 0.13789 -0.20946 -0.46577 -0.21582 0.10048 -0.14905 -0.01195 -0.74237 -0.46380 0.23113 0.20772 -1.77235 -2.11884 -0.04651 0.52144 -0.86298 -0.38192 -0.48567 -0.32123 -0.27265 0.17510 -0.04294 -0.02522 -0.14260 -0.11730 -0.14671 0.09755 0.13001 0.07639 -0.10472 0.06102 -0.12927 0.05150 -0.06045 -0.04562 0.03548 -0.15960 -0.09476 0.22845 -0.26457 0.01422 0.10610 -0.18527 -0.08402 0.31008 -0.12827 -0.24357 0.47319 0.83545 0.43243 -0.59333 -2.80400 -1.39049 -1.90402 -0.43716 0.67643 0.61599 -0.10610 0.30942 -0.01921 0.39076 0.00216 -0.51003 -0.29204 0.11942 -0.12435 -0.09878 -0.09980 0.31846 -0.22558 0.01102 -0.02529 0.11626 0.18362 -0.13437 -0.05039 -0.08531 0.02452 -0.09460 -0.62251 0.16152 0.51705 -0.33735 0.05759 0.53594 -0.05520 0.11452 0.12567 0.63454 -0.02464 -0.29969 -0.09250 0.28670 0.12818 0.08287 -0.18206 -0.06087 1.03389 -0.61852 -0.40917 0.78516 1.26763 -0.41398 -0.68639 0.03042 0.60962 0.01750 -0.06575 -0.27928 0.31608 -0.40559 -0.50256 -0.05052 -0.27631 0.31282 3.52153 0.91079 0.28005 -0.38655 0.22487 -0.54780 -0.01509 0.03746 -0.10598 0.19735 0.42031 0.95244 -1.38993 -0.46487 -0.69007 -1.26870 -0.38011 0.15241 -0.07655 -0.00572 -0.08175 0.05473 0.01765 -0.01303 -0.12104 -0.00129 -0.00072 -0.02297 -0.01231 -0.03477 0.01132 -0.00916 -0.01933 0.00100 -0.02314 -0.01265 -0.02207 -0.00713 -0.06514 -0.01916 0.01802 -0.00642 -0.00070 -0.02891 -0.00049 -0.00147 0.00003 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 57 H 1S 2S 58 H 1S 2S 1 -1.2330 -0.2924 -0.5828 1.3948 -150.8642 -155.7104 -159.1841 11.0894 5.4228 2.4601 4.3887 -0.4575 -3.9312 11.0894 5.4228 2.4601 -49.8302 -25.8751 5.7850 -37.9960 -80.4158 -28.8459 12.8170 2.2439 -2.3520 -37.7125 -12801.2123 -2210.1945 -1443.6592 545.5370 235.0335 57.8313 27.5611 -34.1973 -6.0520 -2645.9941 -2596.8637 -611.4049 -61.0936 42.9504 15.1267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.27359999999976 AuxInfo=1/0/N:24,27,25,26,13,12,22,23,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,18.3,19.3,20.3,21.3,23.3/rA:58ONCCCCCCC3CCCCC3CC3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s1;s22;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4319906 0.0838872 0.0807284 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= 309 309 309 310 310 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 20949 LenP2D= 64332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.38D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 308 308 308 309 310 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1099.13193434165 -1099.28862059639 -0.156686254735 -1099.57525166580 -0.286631069416 -1099.57371229439 0.001539371414 -1099.59573240054 -0.022020106155 -1099.59680351738 -0.001071116843 -1099.59683576966 -0.000032252280 -1099.59684205003 -0.000006280370 -1099.59663041583 0.000211634205 -1099.59663105018 -0.000000634353 -1099.59663120259 -0.000000152412 -1099.59663164928 -0.000000446686 -1099.59663167833 -0.000000029045 -1099.59663167894 -0.000000000619 -1099.59663167914 -0.000000000196 -1099.59663167917 -0.000000000034 -1099.59663168 16 1.095238132661e+03 -7.519385656220e+03 2.842877161646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673119. IVT= 353986 IEndB= 353986 NGot= 3758096384 MDV= 2229886118 LenX= 2229886118 LenY= 2229775453 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85106037e-01 -1.15036294e-01 -2.29286777e-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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021570254 0.023858735 0.016189635 0.036748033 -0.009095698 -0.002280551 -0.001725424 0.001791790 0.002631310 0.002217666 -0.007032093 -0.012769057 -0.045424436 0.005198098 0.024696570 0.012963192 -0.013379016 -0.005568428 -0.006463998 -0.003095957 0.000655589 0.000202124 -0.002725421 0.000687635 0.015176524 -0.002537779 0.000627702 0.011124965 -0.006811230 -0.014437854 -0.018370225 -0.000245062 -0.002347438 -0.002899102 0.001105715 -0.000383032 0.001842182 0.001459148 -0.002193088 0.018213339 0.009443946 0.001378837 0.010425903 -0.005039418 0.010700424 0.002653666 0.006841524 0.002926389 0.005474883 0.008526906 0.005134123 0.004643507 -0.003945966 -0.002935969 0.008038461 -0.013327234 -0.008103621 0.005018595 -0.015937222 -0.010361199 -0.031743906 -0.008918652 0.006788492 0.004316982 0.009617840 -0.012120829 0.012711608 -0.004559287 0.009057032 -0.020783310 -0.003219876 -0.000034206 0.002424665 0.007954219 -0.010460153 0.009389694 -0.004308418 0.008172456 0.013313404 0.002787737 -0.003179606 0.004919594 0.002128622 0.007124895 -0.032769722 0.017118347 0.003319382 -0.003002461 -0.004007848 0.001397417 0.000351858 0.006241050 0.002551044 0.006304781 0.001726455 0.004794187 -0.007505252 0.000581304 0.004558556 -0.004883322 -0.007342238 -0.001086175 0.007341213 -0.001292065 -0.003158800 -0.000168027 -0.007120719 0.000113504 0.000896221 -0.002952898 -0.010827020 0.005442454 0.008237806 -0.002755885 0.000246303 -0.002057039 0.007177080 -0.003435821 0.006916155 -0.000296423 -0.005215093 -0.005015803 -0.002620704 -0.000531848 0.002388234 -0.007307778 0.005327914 0.006120274 0.002860187 0.002807909 0.012838729 -0.007857429 0.005502579 0.000499435 0.005129787 -0.003021878 0.004913296 0.001858246 0.003699316 -0.004321538 -0.002746797 -0.007379255 0.002745642 -0.003152056 -0.002717245 -0.002785468 0.005872869 -0.007445174 -0.001025710 -0.000122332 -0.006575400 0.000959176 -0.002922504 -0.003685518 -0.004008195 0.004691411 0.003425969 -0.004602552 -0.007496255 -0.003630479 0.004713216 0.003097009 0.003878397 -0.008535725 -0.000952186 0.001954734 0.003739157 -0.005618759 0.005422891 -0.002432680 0.003606206 0.006525628 0.001226252 -0.001701842 0.045424436 0.009209312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.63512730100 -1099.63514133081 -0.000014029814 -1099.63514130687 0.000000023946 -1099.63514137956 -0.000000072689 -1099.63514139411 -0.000000014551 -1099.63514139566 -0.000000001549 -1099.63514139570 -0.000000000042 -1099.63514139570 -0.000000000001 -1099.63514140 8 1.093781618245e+03 -7.469477422248e+03 2.818811473526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673119. IVT= 353986 IEndB= 353986 NGot= 3758096384 MDV= 2229886118 LenX= 2229886118 LenY= 2229775453 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787658 -13.983509 -9.957509 -9.948292 -9.919325 -9.915726 -9.912473 -9.911000 -9.908839 -9.907405 -9.905177 -9.901314 -9.901096 -9.900855 -9.900117 -9.899929 -9.899779 -9.898560 -9.898145 -9.898136 -9.892923 -9.890806 -9.885738 -9.884313 -9.883922 -9.882178 -9.880654 -0.962561 -0.837415 -0.783269 -0.771060 -0.750662 -0.716372 -0.704897 -0.693061 -0.673940 -0.667586 -0.667135 -0.648081 -0.640926 -0.630470 -0.608220 -0.576706 -0.561440 -0.549045 -0.540613 -0.539481 -0.517312 -0.517044 -0.508857 -0.488656 -0.480024 -0.454574 -0.452822 -0.432192 -0.424317 -0.419453 -0.410671 -0.409436 -0.407229 -0.404305 -0.400227 -0.392282 -0.388554 -0.379751 -0.371047 -0.370399 -0.367035 -0.366043 -0.359355 -0.356066 -0.349108 -0.337328 -0.334081 -0.328444 -0.322331 -0.321235 -0.318397 -0.313290 -0.303759 -0.301134 -0.299029 -0.294651 -0.290202 -0.286448 -0.284123 -0.277735 -0.275460 -0.267145 -0.263441 -0.256107 -0.250697 -0.232198 -0.220079 -0.213768 -0.210957 -0.183704 -0.153372 -0.033526 -0.032285 -0.030508 -0.023383 0.047019 0.056619 0.078141 0.080097 0.086337 0.090221 0.090400 0.095258 0.097359 0.098408 0.103425 0.110677 0.115424 0.118034 0.122937 0.130409 0.133294 0.135263 0.136134 0.138160 0.140763 0.146754 0.149996 0.150883 0.155129 0.161347 0.162380 0.167197 0.169797 0.171894 0.173241 0.175812 0.177547 0.183260 0.189939 0.191338 0.191728 0.193994 0.195807 0.202420 0.207957 0.211831 0.217468 0.223860 0.225458 0.227797 0.232067 0.233664 0.233921 0.239536 0.244809 0.247814 0.259233 0.261178 0.266381 0.273448 0.276855 0.278289 0.288667 0.290320 0.293980 0.300175 0.305261 0.309999 0.312725 0.315341 0.318821 0.322466 0.327113 0.327908 0.331670 0.338950 0.343810 0.350658 0.357883 0.359317 0.365985 0.366949 0.371287 0.373877 0.378719 0.380806 0.386937 0.393981 0.398142 0.402419 0.407310 0.412248 0.412774 0.414216 0.422795 0.425956 0.432164 0.434254 0.435940 0.437674 0.442494 0.444681 0.455383 0.460752 0.468954 0.471578 0.476905 0.491950 0.495355 0.502635 0.505821 0.514471 0.517062 0.519733 0.530652 0.538705 0.548941 0.557769 0.573320 0.585958 0.588955 0.595028 0.600722 0.609945 0.619204 0.620894 0.628152 0.635748 0.649963 0.653546 0.670605 0.672568 0.685926 0.693912 0.719135 0.737334 0.747562 0.754144 0.759028 0.776978 0.780697 0.789968 0.804318 0.810885 0.827359 0.847598 0.855080 0.870031 0.881464 0.886208 0.907488 0.918562 0.925873 0.927830 0.936765 0.943094 0.956957 0.966174 0.983359 0.986598 0.991664 1.005090 1.011538 1.028085 1.033938 1.047490 1.048137 1.058385 1.067538 1.069762 1.085882 1.103278 1.107020 1.117771 1.119844 1.125863 1.139184 1.140156 1.151273 1.161118 1.165753 1.169865 1.197749 1.201230 1.208043 1.211959 1.214950 1.228275 1.238503 1.264943 1.283959 1.310416 1.319924 1.331685 1.347607 1.397316 1.416144 1.424963 1.441261 1.453975 1.495651 1.507371 1.520288 1.545202 1.600493 1.693899 1.800818 22.333977 22.363721 22.514865 22.521168 22.534937 22.559441 22.569967 22.580010 22.597960 22.611901 22.628936 22.651736 22.654003 22.665763 22.680030 22.687223 22.699085 22.701976 22.711609 22.720703 22.740525 22.759517 22.781711 22.791033 22.807495 31.623200 41.566031 29.116524 22.048649 15.956217 15.958324 15.959453 15.958876 15.955621 15.957784 15.955627 15.955347 15.954949 15.956012 15.955911 15.954189 15.956378 15.954124 15.958150 15.954845 15.955058 15.956335 15.952460 15.955917 15.956888 15.958395 15.955584 15.958057 15.956889 2.537376 1.557235 1.460785 1.483809 1.454860 1.413674 1.440433 1.463930 1.552774 1.602544 1.569383 1.506746 1.553434 1.561749 1.618515 1.386224 1.480581 1.380287 1.447554 1.438105 1.402113 1.502137 1.391632 1.359511 1.309161 1.275172 1.034563 1.239529 1.112288 1.100942 1.259961 1.162647 1.297921 1.131489 1.226243 1.105717 1.186652 1.211808 1.216155 1.221940 1.185388 1.197166 1.233197 1.172523 1.211875 1.331831 1.129696 1.301110 1.234692 1.173306 1.272066 1.253288 1.294545 1.228813 1.295059 1.355303 1.282477 1.406682 1.343688 1.260483 1.891699 1.305712 1.517135 1.380518 1.432569 1.455537 1.131428 1.238139 1.244455 1.658597 1.741689 1.419946 1.368183 1.436165 1.594106 1.887107 1.414885 1.081875 1.215660 1.309607 1.247982 1.370128 1.270933 1.575394 1.195951 1.207528 1.353822 1.218404 1.133585 1.190803 1.433553 1.113861 1.225430 1.222303 1.224915 1.176541 1.266918 1.517031 1.302868 1.275681 1.365757 1.242400 1.291305 1.179727 1.216600 1.252553 1.225711 1.304502 1.440300 1.542312 1.412729 1.265419 1.517451 1.319145 1.523846 1.481241 1.587841 1.408890 1.219250 1.415727 1.250770 1.308230 1.306499 1.283457 1.486871 1.526873 1.183080 1.352888 1.501316 1.410466 1.524950 1.586987 1.390513 1.317205 1.603894 1.402823 1.300135 1.390500 1.731512 1.700606 1.646862 1.784790 1.483029 1.516190 1.727810 1.426240 1.672326 2.089186 1.767250 1.907908 1.692788 1.768909 1.830064 1.784358 1.744216 1.725176 1.890442 1.736716 1.769207 1.903460 1.722670 1.748039 2.033679 2.064200 1.924114 2.023357 1.864202 2.046035 2.196641 2.064330 2.197828 2.174264 2.282775 2.264275 2.113918 1.897961 2.135213 2.084027 2.056268 2.041335 2.053676 1.960771 2.071574 1.985718 1.915596 1.987465 2.037039 2.003170 2.090904 1.996259 1.983617 2.091258 2.114696 2.588269 2.249893 2.317009 2.372471 2.418024 2.775523 2.017232 1.922026 2.102945 2.032449 2.174475 2.068776 1.971325 2.299548 2.483510 2.087916 2.381871 2.140813 2.324282 2.372946 2.608922 2.292067 2.422917 2.526599 2.561368 2.774777 2.780519 2.827910 2.653393 2.908418 2.945090 2.839580 2.896681 2.849507 2.789797 2.920280 3.039823 2.893778 2.966686 2.926380 2.939047 2.919219 2.990063 3.058109 2.510932 2.966611 2.717991 2.937958 2.881734 2.830876 2.784894 2.756901 2.688920 2.686013 2.674219 2.756561 2.694510 2.621791 2.869395 2.781328 2.883494 2.829388 2.803283 2.797037 2.871295 2.684491 2.696742 2.771678 2.808821 2.890218 3.006621 2.802701 3.104486 2.916673 2.911212 3.037346 2.836342 2.932018 2.962395 3.135635 2.967152 3.171431 3.404907 4.051863 5.378169 57.408192 57.409046 57.395371 57.413073 57.411663 57.406310 57.410013 57.402002 57.408721 57.406284 57.411923 57.396948 57.410361 57.395479 57.390284 57.389796 57.380137 57.395197 57.387595 57.395795 57.402618 57.393065 57.386422 57.400684 57.385172 80.068103 105.841311 1.093781618245D+03 PT9284.900S 2017-08-22T10:08:33.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|57 H 1S|2S|58 H 1S|2S 1.13220 0.85947 0.93857 0.88102 1.01432 1.18583 1.27496 0.17627 0.34383 0.43559 1.15941 0.83069 0.82483 0.82704 0.90335 1.15175 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0.94091 0.81527 0.87206 0.13143 0.16558 0.06638 0.52302 0.24671 0.51999 0.22807 0.51755 0.24215 0.51844 0.25247 0.51818 0.27119 0.52204 0.27294 0.52105 0.24091 0.52031 0.28696 0.51465 0.24270 0.52183 0.25329 0.52099 0.28951 0.52016 0.25174 0.51983 0.28679 0.51853 0.25734 0.52008 0.27235 0.51978 0.28773 0.52208 0.28578 0.52141 0.24610 0.51714 0.21959 0.52157 0.23331 0.51928 0.25510 0.51508 0.26977 0.52053 0.23054 0.52106 0.23761 0.52092 0.23390 0.51681 0.26114 0.51685 0.23420 0.51669 0.26101 0.52140 0.25088 0.52137 0.25057 0.52079 0.24856 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 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242057 -0.116239 0.251203 -0.169931 -0.039444 -0.574340 -0.562667 -0.481407 0.344516 -0.647291 -0.399217 -0.399993 -0.424678 0.259593 -0.450750 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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 57 H 1S 2S 58 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|57 H 1S|2S|58 H 1S|2S 1.13233 0.85936 0.94511 0.90286 0.97508 1.18300 1.27024 0.18104 0.37335 0.44782 1.15953 0.83062 0.83157 0.84351 0.88815 1.12199 0.95512 -0.00282 0.30154 0.15417 1.17444 0.81372 0.71533 0.60326 0.86054 0.84308 0.83538 -0.03954 0.01314 -0.03206 1.17429 0.81392 0.71329 0.61885 0.87878 0.87928 0.86695 0.11311 0.05584 0.03986 1.17429 0.81384 0.71103 0.65347 0.85895 0.86207 0.88455 0.07144 0.02666 0.01367 1.17438 0.81404 0.71830 0.69116 0.84186 0.92240 0.85283 0.12535 0.28174 0.16040 1.17430 0.81411 0.72130 0.67682 0.91384 0.86907 0.87499 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0.24329 0.51629 0.25430 0.51622 0.24985 0.51193 0.26935 0.51324 0.24371 0.51173 0.26858 0.51646 0.26136 0.51643 0.26108 0.51613 0.25786 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 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270179 -0.083375 0.212711 -0.154174 -0.069978 -0.582459 -0.548685 -0.459990 0.299069 -0.631943 -0.385437 -0.389800 -0.405829 0.302877 -0.424332 -0.595826 -0.427645 -0.571445 0.304483 -0.395963 0.507663 -0.412539 -0.417326 -0.536552 -0.230601 -0.228753 -0.244893 0.228351 0.259200 0.242448 0.229531 0.202614 0.201042 0.230810 0.187269 0.232080 0.223671 0.187679 0.221448 0.189909 0.219357 0.201127 0.185882 0.184391 0.228661 0.255112 0.233845 0.219805 0.220270 0.240951 0.229405 0.233931 0.218721 0.243049 0.219682 0.222184 0.222490 0.226006 0.00000 -5.25278586e-01 -4.52390581e-02 -2.75234653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3351 -0.1150 -0.6996 1.5117 -148.2356 -157.6254 -159.7361 11.3250 5.6479 2.7990 6.9635 -2.4264 -4.5371 11.3250 5.6479 2.7990 -73.6007 -21.9157 7.0240 -37.3576 -73.9166 -27.2264 12.5421 3.3854 -3.3019 -38.7532 -12955.6743 -2140.8026 -1488.3906 577.7742 248.1246 30.5145 22.9060 -54.8034 -11.2441 -2760.5544 -2690.3457 -604.7244 -70.4180 37.4115 16.7629 0 -1099.6351414 5.952E-9 1.245E-5 5.1771651,-1.8039704,-3.3731948,8.4198679,4.1990481,2.080986 C01 [X(C25H31N1O1)] -0.5252786 -0.0452391 -0.2752347 @ -0.000006211 -0.000001636 0.000005711 -0.000011848 0.000056546 0.000061332 -0.000010848 0.000016507 -0.000000385 0.000007458 -0.000005816 -0.000013876 -0.000034405 -0.000029594 -0.000060467 0.000013700 0.000002408 0.000017969 0.000011536 -0.000011725 -0.000003268 -0.000002547 -0.000009046 0.000006068 0.000011141 0.000003088 -0.000017634 0.000036142 0.000025550 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-0.000002458 0.000001868 0.000003276 -0.000001951 0.000006872 0.000007969 -0.000002005 0.000006212 0.000007140 0.000003694 0.000000507 -0.000008044 0.000003789 0.000002757 -0.000002745 0.000009478 -0.000001342 -0.000002992 0.000007405 -0.000000313 0.000000323 -0.000005926 -0.000002933 0.000008313 0.000002295 -0.000004232 0.000006254 -0.000001868 0.000001074 -0.000003150 -0.000001030 0.000001011 -0.000000867 0.000001870 -0.000006885 0.000001135 -0.000004789 -0.000004125 0.000006067 -0.000003862 0.000000028 -0.000001879 0.000002381 -0.000004867 0.000004326 -0.000002368 -0.000002717 0.000006634 -0.000000220 0.000005373 -0.000003329 -0.000002821 0.000009586 -0.000006048 -0.000003287 0.000007666 0.000000056 0.000003953 -0.000007783 0.000004043 -0.000002384 -0.000007023 0.000007976 0.000000926 -0.000008110 0.000006140 330.27359999999976 AuxInfo=1/0/N:24,27,25,26,13,12,22,23,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,18.3,19.3,20.3,21.3,23.3/rA:58ONCCCCCCC3CCCCC3CC3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s1;s22;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000114217 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C25H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.27359999999976 0 1 AuxInfo=1/0/N:24,27,25,26,13,12,22,23,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,18.3,19.3,20.3,21.3,23.3/rA:58ONCCCCCCC3CCCCC3CC3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s1;s22;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9109.inp" -scrdir="/scratch/" chk=000114217-Freq.chk nprocshared=8 mem=21GB #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 000114217 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000057 0.000018 0.033857 0.009193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2457.2491400503 332 772 332 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 58 58 58 1.00e+00 60 F C25H31NO 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 0 330.27359999999976 AuxInfo=1/0/N:24,27,25,26,13,12,22,23,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,10.3,11.3,18.3,19.3,20.3,21.3,23.3/rA:58ONCCCCCCC3CCCCC3CC3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s1;s22;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s22;s23;s24;s24;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4319906 0.0838872 0.0807284 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= 25200 NPrTT= 126913 LenC2= 20949 LenP2D= 64332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.38D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 308 308 308 309 310 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1099.20714041527 -1099.34762215206 -0.140481736797 -1099.60935142205 -0.261729269990 -1099.60611350513 0.003237916923 -1099.63286567829 -0.026752173161 -1099.63499785967 -0.002132181376 -1099.63503187376 -0.000034014094 -1099.63504154468 -0.000009670915 -1099.63514161235 -0.000100067676 -1099.63514151014 0.000000102213 -1099.63514239483 -0.000000884693 -1099.63514265535 -0.000000260519 -1099.63514269783 -0.000000042480 -1099.63514269838 -0.000000000553 -1099.63514269854 -0.000000000153 -1099.63514269856 -0.000000000024 -1099.63514270 16 1.093781642759e+03 -7.469477425534e+03 2.818811500026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673675. IVT= 354542 IEndB= 354542 NGot= 2818572288 MDV= 1290361466 LenX= 1290361466 LenY= 1290250801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 2818571372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546336124. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 5.38D+02 1.10D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.52D+02 2.78D+00. 174 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 5.55D-01 4.21D-02. 174 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.45D-04 1.37D-03. 91 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 2.02D-08 8.22D-06. 5 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.54D-12 7.54D-08. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 1.06D-15 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 795 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.789 12.722 227.034 3.027 -0.070 220.983 590.469 13.957 417.033 0.008 6.967 414.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7564.300S 2017-08-22T10:24:25.000+02:00 -18.78766 -13.98351 -9.95751 -9.94829 -9.91933 -9.91573 -9.91247 -9.91100 -9.90884 -9.90740 -9.90518 -9.90131 -9.90110 -9.90085 -9.90012 -9.89993 -9.89978 -9.89856 -9.89815 -9.89814 -9.89292 -9.89081 -9.88574 -9.88431 -9.88392 -9.88218 -9.88065 -0.96256 -0.83741 -0.78327 -0.77106 -0.75066 -0.71637 -0.70490 -0.69306 -0.67394 -0.66759 -0.66713 -0.64808 -0.64093 -0.63047 -0.60822 -0.57671 -0.56144 -0.54904 -0.54061 -0.53948 -0.51731 -0.51704 -0.50886 -0.48866 -0.48002 -0.45457 -0.45282 -0.43219 -0.42432 -0.41945 -0.41067 -0.40944 -0.40723 -0.40430 -0.40023 -0.39228 -0.38855 -0.37975 -0.37105 -0.37040 -0.36703 -0.36604 -0.35936 -0.35607 -0.34911 -0.33733 -0.33408 -0.32844 -0.32233 -0.32123 -0.31840 -0.31329 -0.30376 -0.30113 -0.29903 -0.29465 -0.29020 -0.28645 -0.28412 -0.27773 -0.27546 -0.26714 -0.26344 -0.25611 -0.25070 -0.23220 -0.22008 -0.21377 -0.21096 -0.18370 -0.15337 -0.03352 -0.03228 -0.03051 -0.02338 0.04702 0.05662 0.07814 0.08010 0.08634 0.09022 0.09040 0.09526 0.09736 0.09841 0.10343 0.11068 0.11542 0.11803 0.12294 0.13041 0.13329 0.13526 0.13613 0.13816 0.14076 0.14675 0.15000 0.15088 0.15513 0.16135 0.16238 0.16720 0.16980 0.17189 0.17324 0.17581 0.17755 0.18326 0.18994 0.19134 0.19173 0.19399 0.19581 0.20242 0.20796 0.21183 0.21747 0.22386 0.22546 0.22780 0.23207 0.23366 0.23392 0.23954 0.24481 0.24782 0.25923 0.26118 0.26638 0.27345 0.27686 0.27829 0.28867 0.29032 0.29398 0.30018 0.30526 0.31000 0.31273 0.31534 0.31882 0.32247 0.32712 0.32791 0.33167 0.33895 0.34381 0.35066 0.35788 0.35932 0.36599 0.36695 0.37129 0.37388 0.37872 0.38081 0.38694 0.39398 0.39815 0.40243 0.40731 0.41225 0.41277 0.41422 0.42280 0.42596 0.43216 0.43426 0.43594 0.43768 0.44250 0.44468 0.45538 0.46075 0.46896 0.47159 0.47691 0.49196 0.49536 0.50264 0.50582 0.51447 0.51706 0.51973 0.53065 0.53870 0.54894 0.55777 0.57332 0.58595 0.58895 0.59503 0.60072 0.60994 0.61920 0.62090 0.62815 0.63575 0.64996 0.65354 0.67060 0.67257 0.68593 0.69391 0.71914 0.73733 0.74756 0.75414 0.75903 0.77698 0.78070 0.78997 0.80432 0.81089 0.82736 0.84760 0.85508 0.87003 0.88146 0.88621 0.90749 0.91856 0.92587 0.92783 0.93677 0.94309 0.95696 0.96618 0.98336 0.98660 0.99167 1.00509 1.01154 1.02809 1.03394 1.04749 1.04814 1.05838 1.06754 1.06976 1.08588 1.10328 1.10702 1.11777 1.11985 1.12586 1.13918 1.14016 1.15127 1.16112 1.16575 1.16987 1.19775 1.20123 1.20804 1.21196 1.21495 1.22828 1.23850 1.26494 1.28396 1.31042 1.31993 1.33169 1.34761 1.39732 1.41614 1.42496 1.44126 1.45398 1.49565 1.50737 1.52029 1.54520 1.60049 1.69390 1.80082 22.33398 22.36372 22.51486 22.52117 22.53494 22.55944 22.56997 22.58001 22.59796 22.61190 22.62894 22.65174 22.65400 22.66576 22.68003 22.68722 22.69909 22.70198 22.71161 22.72070 22.74053 22.75952 22.78171 22.79103 22.80750 31.62320 41.56603 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 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270178 -0.083389 0.212663 -0.154142 -0.069938 -0.582467 -0.548685 -0.459992 0.299070 -0.631968 -0.385433 -0.389780 -0.405849 0.302902 -0.424359 -0.595826 -0.427660 -0.571411 0.304491 -0.395958 0.507658 -0.412525 -0.417342 -0.536552 -0.230605 -0.228741 -0.244898 0.228338 0.259194 0.242449 0.229537 0.202621 0.201042 0.230814 0.187272 0.232084 0.223673 0.187680 0.221449 0.189906 0.219353 0.201129 0.185890 0.184400 0.228660 0.255104 0.233843 0.219796 0.220265 0.240945 0.229400 0.233936 0.218721 0.243049 0.219682 0.222186 0.222485 0.226009 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 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 -0.270178 -0.083389 0.212663 0.074196 0.189256 -0.110481 -0.145022 -0.041905 0.299070 -0.176211 0.023695 0.019479 -0.018829 0.302902 -0.011299 -0.340722 -0.193817 -0.131349 0.304491 -0.155013 0.507658 -0.183125 -0.183406 0.144900 -0.008420 -0.006255 -0.018889 0.00000 -5.27846506e-01 -4.26577685e-02 -2.70715168e-01 3.76788936e+02 1.27220803e+01 2.27033642e+02 3.02746204e+00 -6.96910928e-02 2.20982667e+02 -4.7295 -0.0005 0.0006 0.0008 3.8439 12.7154 25.8021 27.0066 35.2750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5095 26.8047 34.7264 47.0575 61.5858 92.1889 100.2056 103.0602 134.9421 160.9280 167.8606 195.4400 216.1965 232.8167 237.6601 250.9350 262.4617 273.7582 302.7379 322.2333 341.4914 346.0373 371.9930 387.0123 404.6826 408.5027 415.7542 434.4601 456.7701 465.7630 492.5391 505.1598 509.4566 523.4139 535.4370 564.5106 571.7255 602.4377 618.2080 623.6867 651.5896 678.5118 696.7819 705.8308 723.4448 758.0555 763.3227 778.9638 797.5488 803.3512 803.7407 824.3403 836.6189 841.2979 854.5693 868.0786 879.9881 896.5919 912.8245 913.7033 925.1340 926.6051 934.6565 953.7663 970.8469 975.9856 990.0885 992.7168 996.3675 1004.3213 1008.9119 1023.0164 1027.0093 1041.5732 1042.7731 1052.7112 1080.2153 1091.8730 1095.5374 1107.8791 1113.0938 1120.1254 1127.4381 1132.2928 1149.4174 1157.4692 1166.4434 1169.0907 1171.1018 1173.8825 1186.3482 1192.6999 1204.7631 1207.1239 1212.3038 1216.8127 1217.7996 1241.6091 1255.0821 1263.9476 1275.2534 1281.9147 1285.7201 1299.8114 1306.9599 1320.3674 1325.8807 1328.5611 1329.9066 1339.7799 1343.6237 1347.5931 1368.9564 1382.0357 1382.5379 1409.9436 1422.8262 1436.2115 1440.2227 1455.1472 1459.9259 1462.1241 1465.3978 1465.6711 1469.5230 1470.8302 1474.1377 1476.2079 1478.4181 1482.8397 1484.6034 1488.5770 1561.2862 1592.6081 1614.4415 1618.3535 1636.1232 2839.8780 2932.0526 2956.0099 2959.7940 2962.9221 2975.1332 2978.8949 2980.4525 2982.1025 2983.9751 2992.6912 3009.2580 3012.8075 3019.1709 3021.6065 3024.3375 3038.6224 3039.7937 3041.8959 3046.9701 3049.0461 3057.6451 3110.7972 3114.5276 3116.7387 3122.2080 3129.7112 3141.1524 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8.9795 1.3968 3.8555 1.4377 1.5444 2.6702 1.6241 1.7350 1.3738 1.5321 1.3521 1.3790 1.4266 1.3615 1.5442 1.4145 1.9302 1.9099 1.4190 7.3623 9.0616 9.4834 7.8097 1.8092 5.0832 5.4102 5.3187 5.4837 5.4954 5.5748 5.5773 5.5936 5.5836 5.5581 5.6018 5.7860 5.8450 5.8941 5.8272 5.9048 5.9958 6.0021 6.0173 6.0199 6.0275 6.0730 6.1984 6.2105 6.2333 6.3124 6.2947 6.3702 6.3732 6.4820 6.4469 0.0171 0.0228 0.0437 0.8619 0.2714 1.9830 1.8499 2.4268 0.4976 0.5300 2.7449 0.4210 0.4750 1.1471 0.6213 0.4471 0.6829 1.0404 0.8575 0.1949 0.0226 0.8048 3.2142 0.6243 0.1923 2.4124 0.9458 0.7110 4.9143 2.4758 7.2389 12.3944 1.6142 9.5949 3.3183 4.7202 6.4809 7.4288 0.1709 1.9239 3.3937 3.4443 2.5915 50.0492 1.7116 46.0734 0.2759 3.3711 2.1362 35.7126 2.4197 4.7757 9.1947 12.4476 0.0749 2.3720 7.8584 13.4710 1.8190 8.2027 1.0645 3.5838 4.3653 0.1682 16.8121 0.1003 0.0523 0.0478 7.9509 42.9103 35.3878 2.5544 5.0337 9.2251 1.5633 10.8710 0.6044 11.0549 10.3069 5.7368 0.1665 5.0736 12.0245 2.6395 13.1046 0.2737 8.4538 3.1386 0.1378 2.7306 0.3199 8.9762 13.2792 109.2920 12.7166 29.4921 2.4972 26.5061 2.0125 2.2316 19.5876 15.1504 1.4180 14.2366 0.5782 2.4899 4.7768 15.4827 10.2776 1.6775 0.7922 30.4035 8.1127 0.2434 12.7187 27.8334 17.8004 4.2867 7.0095 24.1985 10.4830 6.1448 31.2243 13.1402 5.3599 15.6588 26.3031 6.7116 6.7012 9.0538 13.2030 11.0875 73.7891 1.2428 13.4511 67.5992 17.1236 69.1479 40.4776 85.0161 31.6667 18.6038 29.7901 28.8261 33.1168 37.2702 64.4767 20.7017 45.8585 38.3673 48.7452 17.1096 54.0708 12.7810 22.8471 49.5115 42.6179 110.5106 29.9157 14.3763 6.6966 19.5499 22.7193 12.1387 46.9777 4.5874 28.9326 18.4951 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.06 -0.11 -0.01 -0.02 0.11 0.02 -0.01 0.02 0.04 -0.04 0.05 0.01 -0.03 0.09 -0.02 0.01 0.03 0.04 -0.01 -0.02 0.08 -0.06 0.04 0.02 -0.01 0.01 0.02 -0.05 0.10 -0.02 0.00 0.08 0.08 -0.03 -0.03 0.10 -0.06 0.00 0.02 -0.03 0.05 -0.01 -0.03 0.11 0.02 0.02 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