Gaussian 09 GINC-KIMIK2029 CBGUSER 000208597 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 342.28759999999977 0 1 AuxInfo=1/0/N:28,25,26,27,23,24,21,22,19,20,14,15,6,8,9,11,12,16,18,4,5,7,10,17,13,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,24.3,25.3,27.2/rA:59N2NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s4s7;s5s7;s1;s4s10;s5s10;s1s2s7;s2;s3s14;s3;s3;s16;s17;s17;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s2;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15368.inp" -scrdir="/scratch/" chk=000208597.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208597 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 R63 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 10 13 13 14 43 15 16 17 6 8 11 29 6 9 12 30 31 32 8 9 13 33 34 35 36 37 11 12 38 39 40 41 42 15 44 45 46 47 18 48 49 19 20 21 22 23 50 24 51 26 52 27 53 25 54 25 55 56 28 57 28 58 59 1.4744 1.3003 1.4298 1.4924 1.0249 1.4946 1.4913 1.4264 1.5395 1.5415 1.5392 1.1177 1.5395 1.5423 1.5389 1.1177 1.1043 1.1039 1.5408 1.5404 1.5315 1.12 1.1067 1.1076 1.1066 1.1071 1.5465 1.547 1.1263 1.1057 1.1069 1.1067 1.1058 1.541 1.1161 1.1132 1.1131 1.1144 1.5126 1.1157 1.1178 1.4165 1.4128 1.4023 1.4022 1.3922 1.0887 1.395 1.0868 1.3971 1.0909 1.3981 1.0885 1.399 1.0898 1.3973 1.0902 1.0855 1.3989 1.089 1.3981 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 13 14 15 15 16 6 6 6 8 8 11 6 6 6 9 9 12 4 4 4 5 5 31 8 8 8 9 9 13 4 4 4 7 7 34 5 5 5 7 7 36 1 1 1 11 11 12 4 4 4 10 10 39 5 5 5 10 10 41 1 1 2 2 2 2 15 15 44 3 3 3 14 14 46 3 3 3 18 18 48 3 3 19 16 16 21 17 17 23 17 17 24 18 18 26 18 18 27 19 19 25 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 1 2 2 2 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 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 14 14 14 15 15 15 15 15 15 16 16 16 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 28 28 28 13 14 43 43 16 17 17 8 11 29 11 29 29 9 12 30 12 30 30 5 31 32 31 32 32 9 13 33 13 33 33 7 34 35 34 35 35 7 36 37 36 37 37 11 12 38 12 38 38 10 39 40 39 40 40 10 41 42 41 42 42 2 7 7 15 44 45 44 45 45 14 46 47 46 47 47 18 48 49 48 49 49 19 20 20 21 22 22 23 50 50 24 51 51 26 52 52 27 53 53 25 54 54 25 55 55 24 56 56 28 57 57 28 58 58 27 59 59 121.8511 117.1727 113.8548 111.3298 112.9374 118.2529 117.5531 109.6839 109.8807 108.8919 112.5092 107.819 107.96 109.7734 109.7597 108.8959 112.5612 107.7711 107.9827 109.0237 110.3571 110.446 110.3432 110.4667 106.1849 113.0332 109.4636 107.1653 109.8361 107.5608 109.6971 113.7691 108.8964 109.7941 108.7374 109.2879 106.0634 113.8238 109.6394 108.7298 109.6601 108.651 106.0347 112.46 111.9499 103.8637 112.1246 107.9638 107.9623 113.6316 109.1675 109.9516 108.7526 109.0874 105.9592 113.5346 110.0504 109.1732 109.1481 108.745 105.8993 119.2694 127.5282 113.0613 109.4094 108.4714 111.7349 109.6068 111.2389 106.2856 110.1102 112.0519 109.9596 109.5599 109.4255 105.6213 114.2613 106.9777 109.1484 110.9239 109.6879 105.4387 119.3281 121.7235 118.7189 120.4322 119.9067 119.66 120.2664 120.0539 119.6721 120.0963 120.9099 118.9938 120.073 120.0419 119.884 120.0806 120.2774 119.642 120.7667 119.5008 119.7326 120.9388 119.311 119.75 119.2086 120.3674 120.4239 120.2006 119.8164 119.983 120.1687 119.841 119.9902 119.8168 120.0761 120.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D189 D190 13 13 13 10 10 14 14 43 43 13 13 13 43 43 43 16 16 16 17 17 17 15 15 15 17 17 17 15 15 16 16 8 8 8 11 11 11 29 29 29 6 6 6 11 11 11 29 29 29 6 6 6 8 8 8 29 29 29 9 9 9 12 12 12 30 30 30 6 6 6 12 12 12 30 30 30 6 6 6 9 9 9 30 30 30 9 9 9 13 13 13 33 33 33 8 8 8 13 13 13 33 33 33 8 8 9 9 33 33 1 1 1 12 12 12 38 38 38 1 1 1 11 11 11 38 38 38 2 2 2 44 44 44 45 45 45 3 3 48 48 49 49 3 3 20 20 3 3 19 19 16 16 22 22 16 16 21 21 17 17 50 50 17 17 51 51 18 18 52 52 18 18 53 53 19 19 54 54 20 20 55 55 21 21 57 57 22 22 58 58 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 26 26 26 26 27 27 27 27 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 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 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 11 12 38 2 7 1 7 1 7 15 44 45 15 44 45 14 46 47 14 46 47 18 48 49 18 48 49 19 20 19 20 5 31 32 5 31 32 5 31 32 7 34 35 7 34 35 7 34 35 10 39 40 10 39 40 10 39 40 4 31 32 4 31 32 4 31 32 7 36 37 7 36 37 7 36 37 10 41 42 10 41 42 10 41 42 4 34 35 4 34 35 4 34 35 5 36 37 5 36 37 5 36 37 1 2 1 2 1 2 4 39 40 4 39 40 4 39 40 5 41 42 5 41 42 5 41 42 3 46 47 3 46 47 3 46 47 21 22 21 22 21 22 23 50 23 50 24 51 24 51 26 52 26 52 27 53 27 53 25 54 25 54 25 55 25 55 28 57 28 57 28 58 28 58 24 56 24 56 23 56 23 56 27 59 27 59 26 59 26 59 62.1959 -65.1041 178.6686 -173.1163 2.2461 -10.4046 173.5916 -142.7842 41.212 172.8063 53.2812 -63.5556 -53.685 -173.2101 69.9531 -130.6168 107.1755 -9.9675 86.4788 -35.7289 -152.8718 -62.0671 61.1065 174.7254 81.1161 -155.7103 -42.0914 175.6629 -9.9125 34.4564 -151.119 -62.3315 176.3257 59.2205 61.8434 -59.4994 -176.6046 179.8981 58.5553 -58.5499 54.0688 -67.3812 176.8955 -68.5602 169.9898 54.2665 172.5058 51.0559 -64.6675 -54.5591 67.0147 -177.1453 67.9591 -170.4671 -54.6271 -173.1894 -51.6157 64.2244 62.1536 -176.4952 -59.3859 -62.0655 59.2857 176.3951 179.92 -58.7288 58.3805 -53.7104 -176.9447 67.5448 68.8637 -54.3706 -169.8811 -172.1745 64.5912 -50.9193 55.0106 177.6813 -66.4919 -67.5712 55.0995 170.9263 173.5907 -63.7387 52.0881 -45.1059 76.4325 -168.2096 77.6682 -160.7934 -45.4355 -163.4304 -41.8921 73.4658 44.9114 168.1344 -76.3877 -77.6553 45.5677 161.0456 163.0054 -73.7716 41.7063 -63.8062 111.7974 60.8492 -123.5472 178.872 -5.5244 -80.674 157.5213 42.3871 46.533 -75.2716 169.5942 165.3346 43.53 -71.6042 80.7122 -42.4548 -157.5463 -46.7678 -169.9347 74.9737 -165.5702 71.2628 -43.8287 72.5899 -163.7408 -48.38 -168.5869 -44.9175 70.4432 -51.34 72.3293 -172.3099 -66.7164 113.6743 172.2712 -7.3381 56.199 -123.4103 173.8819 -5.1157 -0.711 -179.7086 -173.6877 6.2408 0.7698 -179.3017 -179.5713 0.8222 0.0389 -179.5676 179.4409 -0.5177 -0.1714 179.87 0.3682 -179.5941 179.3697 -0.5926 -0.4903 179.684 179.5798 -0.2458 0.1056 -179.8852 179.7128 -0.2781 0.16 -179.912 -179.8812 0.0469 -0.072 -179.9898 179.8902 -0.0275 0.1333 -179.949 179.9582 -0.1241 -0.1177 179.9169 179.8732 -0.0923 -0.0152 179.9502 -179.9431 0.0223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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= 26565 NPrTT= 134067 LenC2= 21439 LenP2D= 64735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.51D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00182 0.00331 0.00439 0.00617 0.00693 0.00770 0.00920 0.00954 0.00964 0.00991 0.01079 0.01384 0.01515 0.01884 0.01945 0.01999 0.02021 0.02082 0.02101 0.02106 0.02107 0.02112 0.02114 0.02119 0.02124 0.02139 0.02144 0.02145 0.02157 0.02215 0.02347 0.02620 0.02756 0.02984 0.03219 0.03713 0.03896 0.04209 0.04353 0.04466 0.04489 0.04554 0.04614 0.04764 0.04830 0.04870 0.04957 0.05087 0.05126 0.05283 0.05493 0.05520 0.05616 0.05804 0.05890 0.06029 0.06141 0.06464 0.06578 0.07625 0.07723 0.07861 0.08355 0.08370 0.08456 0.08485 0.08542 0.08676 0.09089 0.09131 0.09342 0.09754 0.09915 0.10041 0.10696 0.12964 0.13252 0.13859 0.15043 0.15533 0.15753 0.15812 0.15935 0.15994 0.15999 0.16001 0.16004 0.16030 0.16051 0.16095 0.16185 0.21250 0.21693 0.21970 0.21998 0.22007 0.22114 0.22441 0.22596 0.23400 0.23780 0.24326 0.24736 0.25124 0.25161 0.25505 0.25854 0.26203 0.26351 0.26965 0.27461 0.27689 0.27706 0.28244 0.28420 0.28693 0.29157 0.30703 0.31374 0.31542 0.31709 0.31789 0.31854 0.32013 0.32046 0.32183 0.32547 0.32601 0.32675 0.32887 0.32923 0.32943 0.32966 0.32997 0.33038 0.33057 0.33123 0.33158 0.33259 0.33398 0.33736 0.34540 0.34786 0.34816 0.34852 0.34926 0.34973 0.35019 0.35049 0.35183 0.35324 0.35423 0.36392 0.40497 0.40747 0.41669 0.41781 0.43238 0.43542 0.44238 0.44852 0.45180 0.45677 0.45849 0.46012 0.46447 0.48175 0.49809 0.56015 0.62872 RFO step: Lambda=-9.29416265D-08. 1 2 3 0.00159442 0.00000241 0.00000000 0.00000067 0.00000046 0.00000046 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 R63 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 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 D189 D190 2.81058 2.48395 2.63533 2.77069 1.92394 2.78271 2.77669 2.65845 2.93181 2.93382 2.93148 2.09575 2.93132 2.93386 2.93334 2.09570 2.09460 2.09561 2.94329 2.94414 2.90787 2.09716 2.09657 2.09471 2.09273 2.09680 2.94247 2.94235 2.09177 2.09682 2.09426 2.09296 2.09681 2.94182 2.09275 2.08710 2.09464 2.08307 2.90310 2.08999 2.09854 2.70568 2.70612 2.67280 2.68042 2.66273 2.06645 2.66375 2.06712 2.67168 2.06986 2.66888 2.07575 2.67257 2.07222 2.67169 2.07249 2.06897 2.67143 2.07127 2.67406 2.07150 2.07086 2.10436 2.14399 2.06838 2.06880 2.04875 2.12335 2.10745 1.90482 1.90726 1.90680 1.97786 1.87936 1.88659 1.90592 1.90815 1.90630 1.97836 1.87850 1.88537 1.90379 1.92003 1.92430 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0.00023 0.00021 0.00022 0.00018 0.00019 -0.00013 -0.00031 -0.00025 -0.00004 -0.00022 -0.00017 -0.00001 -0.00019 -0.00013 0.00007 0.00007 0.00011 0.00012 0.00012 0.00017 0.00002 0.00002 0.00006 -0.00165 -0.00157 -0.00153 -0.00151 -0.00143 -0.00139 -0.00167 -0.00160 -0.00155 0.00224 0.00174 0.00236 0.00186 0.00241 0.00191 0.00026 0.00027 -0.00015 -0.00014 -0.00027 -0.00022 0.00015 0.00019 -0.00034 -0.00060 0.00017 -0.00010 0.00030 0.00052 -0.00019 0.00003 0.00004 0.00004 0.00002 0.00003 -0.00002 -0.00004 -0.00007 -0.00008 -0.00014 -0.00007 0.00013 0.00019 0.00018 0.00018 -0.00004 -0.00003 0.00009 -0.00005 0.00009 -0.00005 -0.00010 0.00004 -0.00009 0.00005 0.00012 0.00016 0.00006 0.00010 -0.00014 -0.00018 -0.00015 -0.00019 -0.00002 0.00009 -0.00003 0.00011 0.00003 -0.00013 -0.00027 -0.00003 -0.00002 -0.00007 -0.00009 0.00002 -0.00004 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00007 -0.00013 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00002 0.00015 0.00000 0.00001 0.00008 -0.00003 0.00009 -0.00004 0.00014 -0.00002 -0.00002 -0.00010 -0.00010 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00015 0.00014 -0.00018 0.00011 0.00009 0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00003 0.00008 0.00003 0.00004 -0.00012 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 0.00009 0.00004 -0.00008 0.00002 0.00000 0.00005 -0.00002 0.00003 -0.00009 0.00004 -0.00008 0.00008 0.00006 -0.00006 -0.00005 -0.00021 0.00010 -0.00004 0.00010 0.00009 -0.00004 -0.00001 0.00010 -0.00006 0.00014 -0.00010 -0.00006 -0.00003 -0.00001 0.00007 0.00004 0.00000 -0.00007 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00011 0.00017 -0.00024 -0.00018 0.00016 0.00018 0.00008 -0.00027 0.00002 0.00038 0.00002 -0.00012 -0.00024 -0.00017 0.00010 -0.00008 -0.00005 0.00013 0.00003 -0.00017 0.00013 -0.00012 0.00004 0.00007 -0.00006 -0.00003 0.00009 -0.00007 0.00005 0.00001 -0.00007 0.00009 -0.00002 0.00002 0.00003 -0.00005 -0.00004 0.00005 -0.00001 0.00007 -0.00003 -0.00004 0.00001 0.00006 -0.00006 -0.00002 -0.00009 0.00011 0.00002 -0.00008 0.00006 0.00033 0.00028 0.00030 -0.00031 -0.00029 0.00084 0.00081 -0.00218 -0.00221 0.00006 -0.00003 0.00027 0.00307 0.00297 0.00328 -0.00203 -0.00213 -0.00236 0.00084 0.00074 0.00051 0.00093 0.00089 0.00096 -0.00192 -0.00196 -0.00189 -0.00179 -0.00171 0.00118 0.00126 0.00006 0.00007 0.00007 0.00009 0.00010 0.00009 0.00010 0.00011 0.00011 0.00006 0.00008 0.00015 0.00004 0.00005 0.00013 0.00000 0.00002 0.00009 0.00003 0.00027 0.00022 0.00005 0.00029 0.00024 0.00006 0.00030 0.00025 -0.00012 -0.00014 -0.00015 -0.00005 -0.00007 -0.00008 -0.00008 -0.00010 -0.00011 0.00006 0.00001 0.00007 0.00008 0.00003 0.00009 -0.00002 -0.00007 -0.00001 -0.00011 -0.00010 -0.00014 -0.00016 -0.00014 -0.00019 -0.00006 -0.00004 -0.00008 -0.00005 -0.00006 -0.00015 -0.00001 -0.00002 -0.00011 -0.00011 -0.00011 -0.00021 -0.00003 -0.00006 -0.00012 0.00000 -0.00002 -0.00008 0.00002 0.00000 -0.00006 0.00009 0.00012 0.00005 0.00008 0.00011 0.00014 -0.00018 -0.00039 -0.00034 -0.00013 -0.00034 -0.00029 -0.00007 -0.00028 -0.00023 0.00007 0.00008 0.00014 0.00019 0.00020 0.00026 0.00005 0.00006 0.00013 -0.00157 -0.00143 -0.00150 -0.00155 -0.00141 -0.00148 -0.00169 -0.00154 -0.00162 0.00225 0.00190 0.00215 0.00181 0.00224 0.00190 0.00005 0.00004 -0.00002 -0.00004 -0.00007 -0.00012 0.00001 -0.00004 -0.00046 -0.00076 -0.00011 -0.00041 0.00043 0.00051 0.00009 0.00018 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00004 0.00008 0.00001 -0.00001 -0.00002 0.00030 0.00029 0.00005 0.00009 -0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00006 -0.00005 0.00003 0.00001 0.00009 0.00015 0.00015 0.00015 0.00015 -0.00016 -0.00016 -0.00021 -0.00020 2.81055 2.48404 2.63530 2.77080 1.92397 2.78257 2.77642 2.65842 2.93180 2.93376 2.93140 2.09578 2.93128 2.93382 2.93335 2.09570 2.09459 2.09560 2.94335 2.94400 2.90782 2.09715 2.09659 2.09469 2.09273 2.09680 2.94249 2.94236 2.09178 2.09680 2.09431 2.09296 2.09682 2.94196 2.09275 2.08712 2.09473 2.08304 2.90318 2.08996 2.09869 2.70566 2.70610 2.67271 2.68032 2.66272 2.06642 2.66374 2.06709 2.67164 2.06986 2.66891 2.07575 2.67253 2.07222 2.67166 2.07248 2.06896 2.67143 2.07126 2.67403 2.07149 2.07084 2.10434 2.14384 2.06853 2.06863 2.04886 2.12344 2.10747 1.90482 1.90727 1.90675 1.97787 1.87935 1.88662 1.90600 1.90818 1.90633 1.97824 1.87848 1.88536 1.90377 1.92002 1.92434 1.92092 1.92407 1.87067 1.93809 1.95409 1.87531 1.94220 1.87383 1.87610 1.98273 1.88818 1.92528 1.88396 1.91384 1.86555 1.97740 1.92733 1.88903 1.91270 1.88608 1.86746 1.97556 1.97577 1.82547 1.93946 1.86881 1.86847 1.98847 1.88836 1.93210 1.88930 1.89671 1.86443 1.99048 1.93038 1.88720 1.89452 1.88901 1.86799 2.06744 2.22454 1.99118 1.98864 1.89422 1.87956 1.87039 1.93085 1.89841 2.00248 1.92765 1.89520 1.89415 1.86947 1.86963 2.02126 1.86921 1.92331 1.88924 1.90322 1.84937 2.11365 2.12029 2.04923 2.12479 2.08283 2.07505 2.10986 2.09959 2.07319 2.11081 2.10306 2.06929 2.10401 2.07636 2.10274 2.10697 2.08815 2.08806 2.11605 2.07403 2.09303 2.11476 2.07499 2.09343 2.06555 2.10875 2.10885 2.09941 2.08954 2.09423 2.09539 2.09296 2.09483 2.08552 2.09949 2.09816 1.13654 -1.09057 -3.11845 3.09279 -0.03998 -0.03937 3.09455 3.03008 -0.11918 1.26833 -0.81386 -2.86619 -1.80111 2.39988 0.34755 -1.69652 2.43935 0.39409 1.35693 -0.79038 -2.83564 -1.84355 0.26550 2.26942 1.38533 -2.78881 -0.78489 -3.13823 0.01081 -0.08770 3.06134 -1.08531 3.08933 1.02982 1.08636 -1.02219 -3.08170 -3.13597 1.03866 -1.02084 0.97667 -1.11472 3.13356 -1.15296 3.03883 1.00393 3.04455 0.95316 -1.08175 -0.97283 1.12909 -3.11664 1.15543 -3.02583 -0.98838 -3.04625 -0.94433 1.09313 1.09130 -3.08389 -1.02400 -1.08222 1.02578 3.08567 3.14135 -1.03383 1.02606 -0.98468 -3.13774 1.10661 1.14723 -1.00583 -3.04467 -3.05222 1.07791 -0.96093 0.96554 3.10661 -1.13647 -1.16515 0.97592 3.01602 3.03824 -1.10388 0.93622 -0.85262 1.24117 -3.01573 1.33009 -2.85931 -0.83302 -2.89700 -0.80322 1.22307 0.85491 3.01600 -1.23806 -1.33446 0.82663 2.85575 2.90021 -1.22189 0.80724 -1.05831 2.09178 1.12212 -2.01097 -3.11393 0.03616 -1.41391 2.76789 0.74912 0.83204 -1.26935 2.99507 2.86690 0.76551 -1.25326 1.41731 -0.74322 -2.76488 -0.82852 -2.98906 1.27247 -2.86359 1.25906 -0.76259 0.97043 3.13562 -1.13442 3.06608 -1.05191 0.96123 -1.15003 1.01516 3.02830 0.23103 -2.94559 -1.86720 1.23937 2.41161 -0.76500 3.13504 -0.04230 -0.01370 3.09214 3.14124 0.00721 0.00682 -3.12721 3.10186 -0.05265 -0.00486 3.12382 -3.10037 0.04108 0.00721 -3.13453 0.00782 3.13687 -3.09855 0.03049 0.00617 -3.13848 3.14035 -0.00430 -0.00095 3.13660 -3.12944 0.00812 -0.00373 -3.14158 3.13801 0.00015 0.00532 3.13841 -3.12359 0.00950 -0.01227 3.13782 3.13241 -0.00068 0.00450 3.14087 -3.13304 0.00333 -0.00217 -3.13855 3.13568 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.007150 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.130633e-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 R63 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 10 13 13 14 43 15 16 17 6 8 11 29 6 9 12 30 31 32 8 9 13 33 34 35 36 37 11 12 38 39 40 41 42 15 44 45 46 47 18 48 49 19 20 21 22 23 50 24 51 26 52 27 53 25 54 25 55 56 28 57 28 58 59 1.4873 1.3145 1.3946 1.4662 1.0181 1.4725 1.4694 1.4068 1.5514 1.5525 1.5513 1.109 1.5512 1.5525 1.5523 1.109 1.1084 1.109 1.5575 1.558 1.5388 1.1098 1.1095 1.1085 1.1074 1.1096 1.5571 1.557 1.1069 1.1096 1.1082 1.1075 1.1096 1.5567 1.1074 1.1044 1.1084 1.1023 1.5363 1.106 1.1105 1.4318 1.432 1.4144 1.4184 1.4091 1.0935 1.4096 1.0939 1.4138 1.0953 1.4123 1.0984 1.4143 1.0966 1.4138 1.0967 1.0949 1.4137 1.0961 1.4151 1.0962 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 13 14 15 15 16 6 6 6 8 8 11 6 6 6 9 9 12 4 4 4 5 5 31 8 8 8 9 9 13 4 4 4 7 7 34 5 5 5 7 7 36 1 1 1 11 11 12 4 4 4 10 10 39 5 5 5 10 10 41 1 1 2 2 2 2 15 15 44 3 3 3 14 14 46 3 3 3 18 18 48 3 3 19 16 16 21 17 17 23 17 17 24 18 18 26 18 18 27 19 19 25 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 1 2 2 2 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 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 14 14 14 15 15 15 15 15 15 16 16 16 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 28 28 28 13 14 43 43 16 17 17 8 11 29 11 29 29 9 12 30 12 30 30 5 31 32 31 32 32 9 13 33 13 33 33 7 34 35 34 35 35 7 36 37 36 37 37 11 12 38 12 38 38 10 39 40 39 40 40 10 41 42 41 42 42 2 7 7 15 44 45 44 45 45 14 46 47 46 47 47 18 48 49 48 49 49 19 20 20 21 22 22 23 50 50 24 51 51 26 52 52 27 53 53 25 54 54 25 55 55 24 56 56 28 57 57 28 58 58 27 59 59 120.5709 122.8417 118.5095 118.5337 117.3846 121.6589 120.7478 109.1379 109.2781 109.2513 113.3228 107.6796 108.0938 109.201 109.3289 109.2227 113.3516 107.6303 108.0235 109.079 110.0097 110.2542 110.0606 110.2413 107.1819 111.0474 111.9643 107.4447 111.2746 107.3599 107.4973 113.6011 108.185 110.3074 107.9441 109.6533 106.8928 113.2942 110.4325 108.2289 109.586 108.0676 107.0005 113.2031 113.1975 104.5942 111.1174 107.0699 107.0575 113.9317 108.1897 110.7044 108.2409 108.6794 106.8279 114.048 110.6032 108.1241 108.5458 108.2327 107.0319 118.4561 127.458 114.0842 113.9413 108.5332 107.6908 107.1593 110.6196 108.785 114.7437 110.4368 108.5766 108.5226 107.1282 107.1208 115.788 107.0971 110.2045 108.2591 109.0559 105.955 121.1079 121.4865 117.4044 121.7398 119.3468 118.8843 120.893 120.2952 118.7809 120.9437 120.4984 118.5566 120.5546 118.9641 120.4773 120.7244 119.6369 119.6386 121.2398 118.8316 119.9247 121.1692 118.8855 119.9451 118.3436 120.8242 120.8304 120.2872 119.7183 119.994 120.0579 119.9233 120.0184 119.4903 120.2968 120.2123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D188 D189 13 13 13 10 10 14 14 43 43 13 13 13 43 43 43 16 16 16 17 17 17 15 15 15 17 17 17 15 15 16 16 8 8 8 11 11 11 29 29 29 6 6 6 11 11 11 29 29 29 6 6 6 8 8 8 29 29 29 9 9 9 12 12 12 30 30 30 6 6 6 12 12 12 30 30 30 6 6 6 9 9 9 30 30 30 9 9 9 13 13 13 33 33 33 8 8 8 13 13 13 33 33 33 8 8 9 9 33 33 1 1 1 12 12 12 38 38 38 1 1 1 11 11 11 38 38 38 2 2 2 44 44 44 45 45 45 3 3 48 48 49 49 3 3 20 20 3 3 19 19 16 16 22 22 16 16 21 21 17 17 50 50 17 17 51 51 18 18 52 52 18 18 53 53 19 19 54 54 20 20 55 55 21 21 57 57 22 22 58 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 26 26 26 26 27 27 27 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 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 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 11 12 38 2 7 1 7 1 7 15 44 45 15 44 45 14 46 47 14 46 47 18 48 49 18 48 49 19 20 19 20 5 31 32 5 31 32 5 31 32 7 34 35 7 34 35 7 34 35 10 39 40 10 39 40 10 39 40 4 31 32 4 31 32 4 31 32 7 36 37 7 36 37 7 36 37 10 41 42 10 41 42 10 41 42 4 34 35 4 34 35 4 34 35 5 36 37 5 36 37 5 36 37 1 2 1 2 1 2 4 39 40 4 39 40 4 39 40 5 41 42 5 41 42 5 41 42 3 46 47 3 46 47 3 46 47 21 22 21 22 21 22 23 50 23 50 24 51 24 51 26 52 26 52 27 53 27 53 25 54 25 54 25 55 25 55 28 57 28 57 28 58 28 58 24 56 24 56 23 56 23 56 27 59 27 59 26 59 26 65.1005 -62.5012 -178.6915 177.2219 -2.2744 -2.3039 177.2582 173.7356 -6.7024 72.6665 -46.6285 -164.2365 -103.3721 137.333 19.725 -97.0871 139.8866 22.7147 77.6986 -45.3278 -162.4997 -105.681 15.1608 129.9729 79.4832 -159.675 -44.8628 -179.7049 0.717 -5.0927 175.3291 -62.187 177.0011 59.0004 62.2391 -58.5729 -176.5735 -179.6836 59.5045 -58.4962 55.9554 -63.8733 179.531 -66.062 174.1092 57.5135 174.4395 54.6108 -61.9849 -55.7407 64.6765 -178.5828 66.1986 -173.3842 -56.6435 -174.5404 -54.1232 62.6175 62.5334 -176.6858 -58.6619 -62.0042 58.7766 176.8005 179.9905 -59.2287 58.7951 -56.4215 -179.7798 63.4001 65.7268 -57.6315 -174.4516 -174.8782 61.7635 -55.0566 55.3279 178.0012 -65.1071 -66.7492 55.9241 172.8158 174.0813 -63.2454 53.6463 -48.8484 71.117 -172.7798 76.2091 -163.8254 -47.7223 -165.98 -46.0146 70.0885 48.985 172.8074 -70.9287 -76.4593 47.3631 163.627 166.1684 -70.0091 46.2547 -60.642 119.8431 64.2899 -115.225 -178.4213 2.0637 -81.0007 158.6108 42.9409 47.6798 -72.7087 171.6214 164.2652 43.8768 -71.7932 81.2018 -42.5883 -158.424 -47.4818 -171.2718 72.8925 -164.0748 72.1351 -43.7006 55.6916 179.7395 -64.9115 175.7627 -60.1894 55.1595 -65.7954 58.2525 173.6014 13.1081 -168.8788 -107.1057 70.9074 138.047 -43.9399 179.6215 -2.4256 -0.7837 177.1692 179.9833 0.4197 0.3902 -179.1734 177.7495 -2.9728 -0.2725 179.0052 -177.6622 2.3244 0.408 -179.6054 0.4483 179.7288 -177.535 1.7454 0.3523 -179.8191 179.9242 -0.2472 -0.054 179.7148 -179.3208 0.4481 -0.2163 -180.0044 179.797 0.0089 0.3025 179.82 -178.9702 0.5473 -0.7003 179.7823 179.473 -0.0445 0.2494 179.9502 -179.5188 0.182 -0.115 -179.816 179.6729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:28,25,26,27,23,24,21,22,19,20,14,15,6,8,9,11,12,16,18,4,5,7,10,17,13,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,24.3,25.3,27.2/rA:59N2NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s4s7;s5s7;s1;s4s10;s5s10;s1s2s7;s2;s3s14;s3;s3;s16;s17;s17;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s2;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2982148 0.0818085 0.0702127 -9.93497 -9.92496 -9.91285 -9.91084 -9.91008 -9.90396 -9.90321 -9.90303 -9.90268 -9.90219 -9.89923 -9.89623 -9.89516 -9.89208 -9.89169 -9.89167 -9.89051 -9.88675 -9.88658 -9.88641 -9.87947 -9.87826 -9.87769 -0.86568 -0.85470 -0.79714 -0.78498 -0.76621 -0.75381 -0.71145 -0.70210 -0.69009 -0.68132 -0.67757 -0.67018 -0.65203 -0.64463 -0.60755 -0.60142 -0.57401 -0.55302 -0.55081 -0.54499 -0.54345 -0.52898 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1.22188 1.22652 1.25322 1.28247 1.29608 1.31440 1.32126 1.34501 1.35721 1.37380 1.38614 1.40036 1.43240 1.46571 1.48472 1.50809 1.52041 1.52659 1.56458 1.62045 1.63665 22.30864 22.33151 22.44223 22.53512 22.54274 22.56247 22.56473 22.57113 22.57478 22.59799 22.60195 22.62855 22.65525 22.65877 22.66531 22.67724 22.68380 22.68616 22.69314 22.69665 22.70654 22.71453 22.71859 22.79957 22.80439 31.53399 31.58596 31.62870 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 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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 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 59 H 1S 2S 1 0.0926 -1.5231 -1.5393 2.1674 -157.6394 -162.5199 -164.3683 1.3602 4.4528 0.0890 3.8698 -1.0107 -2.8591 1.3602 4.4528 0.0890 19.5580 -6.5755 4.5177 39.4133 -14.5524 16.0122 11.9646 10.8690 13.3680 -16.7519 -15305.1128 -3779.4509 -1142.8370 -672.0388 288.8394 -567.1886 45.9587 147.7484 46.2281 -3193.3872 -2865.3107 -842.3996 -109.3089 79.1771 -132.9193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.28759999999977 AuxInfo=1/0/N:28,25,26,27,23,24,21,22,19,20,14,15,6,8,9,11,12,16,18,4,5,7,10,17,13,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,24.3,25.3,27.2/rA:59N2NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s4s7;s5s7;s1;s4s10;s5s10;s1s2s7;s2;s3s14;s3;s3;s16;s17;s17;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s2;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589194 0.1093321 0.0872050 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= 326 326 326 326 326 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 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 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= 26565 NPrTT= 134067 LenC2= 22473 LenP2D= 68253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.66D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 329 330 330 331 331 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1133.44964010267 -1133.55175335023 -0.102113247559 -1133.85149042659 -0.299737076361 -1133.70895785908 0.142532567515 -1133.93362273465 -0.224664875571 -1133.94127108648 -0.007648351832 -1133.94193926909 -0.000668182605 -1133.94216428296 -0.000225013872 -1133.94217192152 -0.000007638565 -1133.94227598013 -0.000104058604 -1133.94229121867 -0.000015238546 -1133.94228937119 0.000001847482 -1133.94229159104 -0.000002219850 -1133.94229165103 -0.000000059991 -1133.94229165410 -0.000000003065 -1133.94229165412 -0.000000000020 -1133.94229165424 -0.000000000127 -1133.94229165 17 1.128605048626e+03 -7.687346595390e+03 2.898182217215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 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. 3.64284327e-02 -5.99219573e-01 -6.05595799e-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 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 1 1 1 0.007535301 0.001701542 0.005403237 -0.008041577 0.017034616 0.011565099 0.010425081 -0.008382501 0.007617070 -0.005879088 -0.009977417 0.001137954 -0.007101761 0.006458088 -0.006570081 -0.003423294 -0.001020034 -0.001245013 0.009288068 0.001742131 -0.003760188 -0.000862449 -0.009777061 -0.001366711 -0.003353462 0.002844396 -0.008456756 0.001298807 0.007729485 0.013345677 -0.001136189 -0.001174789 0.005591507 -0.002699551 0.005253334 0.002704175 0.017149752 -0.007907321 -0.006867029 -0.002373769 -0.009877118 0.007597678 -0.003146102 0.003078297 0.000122104 -0.010284252 0.001875144 -0.016198355 -0.011027391 -0.012725130 -0.005520610 -0.010751647 0.000834337 -0.006865978 -0.000232236 -0.001815982 -0.002837744 -0.003134302 -0.004507514 0.004280622 0.003302604 0.009134486 -0.000507863 -0.002785573 -0.003277764 -0.000191809 0.005185446 0.003464318 -0.008578675 0.000391782 0.006104874 0.008044493 0.002488588 0.010770647 0.001529358 0.007411466 0.006438011 0.002500488 0.000368806 -0.010954397 0.002341481 0.008101849 -0.005015298 0.004199987 0.002908555 0.003789542 -0.000668958 0.003352467 -0.002416236 0.002536433 -0.001794487 0.001120758 0.002310889 0.000505359 -0.001613689 -0.003179677 -0.001386293 0.003271583 0.007372307 -0.001719544 -0.000159428 -0.001765572 0.000589440 0.000010129 -0.000465972 0.000948276 0.000741006 -0.000171483 -0.001592184 -0.001295126 -0.000956732 -0.001957478 -0.004979053 -0.009886051 -0.002934327 0.000963127 -0.000114934 0.001381431 0.000807374 0.000562873 0.001666483 -0.000034640 0.000854338 -0.002875600 -0.001013570 0.000713147 0.001490688 -0.004155725 -0.003837273 -0.000432919 0.001162140 -0.008021692 -0.000095954 -0.003140632 -0.000614118 0.000322461 -0.000057781 -0.003142529 -0.001624626 0.007369141 -0.002357012 0.005622362 0.001866325 0.002704730 -0.003871147 -0.005575755 0.008084552 0.000542363 0.001401962 -0.003259373 -0.002257126 -0.001005323 0.002717088 -0.000044850 0.002343573 -0.000571841 -0.005027400 -0.002375251 -0.002023593 0.001881092 0.001474097 -0.003753249 -0.000519432 0.001926213 0.003626926 0.001770428 0.006376614 0.000166019 0.003875292 0.002510773 0.000974861 0.000297628 -0.004940803 0.001057078 0.004264135 -0.002422728 0.002094699 0.017149752 0.005236000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.96064393404 -1133.96066724128 -0.000023307246 -1133.96066709057 0.000000150713 -1133.96066734171 -0.000000251143 -1133.96066738998 -0.000000048270 -1133.96066739354 -0.000000003557 -1133.96066739409 -0.000000000553 -1133.96066739410 -0.000000000010 -1133.96066739 8 1.127907137908e+03 -7.840195721955e+03 2.975006145758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|59 H 1S|2S 1.15965 0.83040 0.86716 0.74847 0.98653 0.93562 1.02514 0.24612 0.13011 0.10924 1.15912 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0.87023 0.10717 0.15439 0.15353 1.17431 0.81421 0.73198 0.64684 0.85068 0.95282 0.83553 0.11013 0.21399 0.11779 1.17427 0.81409 0.72581 0.71621 0.93022 0.79755 0.92650 0.18616 0.09249 0.22470 1.17441 0.81410 0.76693 0.31050 0.82578 0.88352 0.85838 0.02317 -0.10167 0.02302 1.17443 0.81395 0.75829 0.39049 0.83954 0.88293 0.85082 0.00108 -0.09997 -0.06429 1.17432 0.81412 0.74728 0.52505 0.85419 0.92804 0.85270 0.14491 0.14916 0.16572 1.17431 0.81412 0.74556 0.52412 0.87638 0.88678 0.87358 0.17628 0.07399 0.22423 1.17438 0.81402 0.75198 0.55723 0.84364 0.91891 0.85135 0.11252 0.16672 0.17902 1.17438 0.81408 0.74908 0.55412 0.85807 0.89204 0.86637 0.19478 0.07031 0.22883 1.17443 0.81411 0.75477 0.53237 0.84396 0.90290 0.85338 0.17575 -0.00341 0.18978 1.17442 0.81410 0.75403 0.53453 0.83662 0.91654 0.84788 0.09964 0.15714 0.10672 1.17437 0.81421 0.74922 0.52770 0.85877 0.90311 0.85623 0.18927 0.07423 0.12716 1.17442 0.81412 0.75542 0.52565 0.85272 0.88892 0.86017 0.17739 0.00449 0.18393 1.17442 0.81415 0.75534 0.52116 0.84209 0.90620 0.85377 0.08936 0.15360 0.11536 1.17442 0.81418 0.75484 0.53231 0.85452 0.90047 0.84829 0.16805 0.10348 0.09216 0.51874 0.28446 0.51875 0.28449 0.51487 0.28754 0.51516 0.29487 0.51883 0.29327 0.51443 0.28120 0.51520 0.28486 0.51406 0.27682 0.51445 0.28195 0.52086 0.27554 0.51388 0.29387 0.51280 0.27887 0.51292 0.27423 0.51403 0.29463 0.49882 0.20489 0.50826 0.25673 0.51639 0.26139 0.51454 0.27120 0.51073 0.21018 0.51157 0.22291 0.51229 0.26406 0.51751 0.23961 0.51958 0.25300 0.51436 0.23174 0.51640 0.25825 0.51706 0.26557 0.51729 0.26614 0.51634 0.26009 0.51622 0.25912 0.51652 0.26064 0.51610 0.25736 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 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 H H H -0.038443 -0.395005 -0.160348 -0.062323 -0.065323 -0.461509 -0.240929 -0.445022 -0.447406 -0.221467 -0.457596 -0.459988 0.159288 -0.397752 -0.448264 -0.587999 0.421858 0.452726 -0.355478 -0.369351 -0.369763 -0.402067 -0.238032 -0.241638 -0.274279 -0.237245 -0.225453 -0.242719 0.196805 0.196761 0.197585 0.189963 0.187895 0.204370 0.199941 0.209120 0.203606 0.203602 0.192246 0.208333 0.212845 0.191333 0.296285 0.235010 0.222218 0.214260 0.279088 0.265512 0.223648 0.242877 0.227417 0.253904 0.225346 0.217365 0.216569 0.223573 0.224663 0.222841 0.226549 0.00000 -1.04786120e+00 -3.13874923e-01 -5.58674137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6634 -0.7978 -1.4200 3.1220 -166.2215 -160.6948 -164.4818 -3.2146 5.8111 3.8038 -2.4221 3.1046 -0.6825 -3.2146 5.8111 3.8038 -0.7472 -7.4623 8.0146 29.6065 -36.1080 1.5018 24.0367 -4.6856 10.3636 3.6493 -11196.3013 -4639.8583 -1358.1068 -946.9412 187.2890 -906.1546 314.8915 183.2985 241.4704 -2544.4002 -2000.5509 -1044.8397 -40.2099 42.0750 -286.4556 0 -1133.9606674 8.891E-9 1.897E-5 -1.8007758,2.3081624,-0.5073866,-2.3899739,4.3204454,2.8280273 C01 [X(C25H31N3)] -1.0478612 -0.3138749 -0.5586741 @ 0.000026654 -0.000018602 0.000012341 -0.000078189 0.000030589 -0.000033695 -0.000093720 -0.000016815 -0.000067544 0.000012972 0.000012661 0.000009783 0.000001556 -0.000006331 -0.000009395 -0.000005605 0.000006812 -0.000001649 -0.000016718 0.000017218 0.000004917 -0.000006559 -0.000009581 0.000021108 0.000018431 -0.000008792 0.000011772 -0.000017936 0.000013644 -0.000001663 -0.000020504 -0.000009355 -0.000014762 0.000003461 0.000006949 0.000009565 0.000005590 -0.000026607 -0.000019074 0.000024601 -0.000013536 0.000032205 0.000082663 -0.000039918 0.000022127 0.000011760 0.000042304 0.000075419 0.000017199 0.000041522 -0.000016012 0.000062410 -0.000017461 0.000011752 0.000001867 -0.000030112 0.000000244 -0.000009203 -0.000010000 0.000011895 -0.000035789 -0.000009198 -0.000015625 -0.000035665 0.000019472 -0.000007629 -0.000005042 0.000001471 0.000005908 0.000010219 0.000001558 0.000005273 -0.000011628 -0.000006905 0.000000501 0.000005287 -0.000004990 -0.000008463 0.000008070 -0.000006934 -0.000000993 -0.000000473 -0.000001551 -0.000010595 -0.000002148 -0.000001718 -0.000003792 0.000003224 0.000007523 0.000005921 -0.000001522 0.000001265 0.000002362 -0.000001712 0.000001833 0.000005147 0.000000919 0.000005982 0.000013870 -0.000003426 0.000004230 -0.000005121 -0.000000312 0.000000770 -0.000005833 -0.000005410 0.000001199 0.000006270 0.000000579 0.000006915 0.000001377 0.000000408 0.000007865 -0.000002829 0.000010474 -0.000003151 -0.000003780 0.000012085 0.000000401 0.000002327 -0.000001327 -0.000000542 0.000007219 -0.000001432 0.000000092 0.000007757 0.000026183 -0.000006678 -0.000017513 0.000006086 0.000010492 0.000007753 -0.000013779 0.000005185 0.000009876 0.000008124 -0.000002535 0.000006197 -0.000019249 0.000010973 -0.000002255 0.000012724 -0.000000980 0.000008322 0.000010749 0.000005473 -0.000033710 -0.000004440 -0.000006222 0.000002575 0.000000888 -0.000008086 0.000000508 0.000004462 0.000004302 -0.000004408 0.000001591 -0.000003265 -0.000009964 -0.000000169 0.000004204 -0.000002362 0.000002415 -0.000001441 -0.000000388 0.000002272 0.000000963 0.000000450 0.000004654 -0.000007568 -0.000006951 -0.000006417 0.000004703 -0.000015244 -0.000002206 0.000000304 -0.000001489 342.28759999999977 AuxInfo=1/0/N:28,25,26,27,23,24,21,22,19,20,14,15,6,8,9,11,12,16,18,4,5,7,10,17,13,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,24.3,25.3,27.2/rA:59N2NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s4s7;s5s7;s1;s4s10;s5s10;s1s2s7;s2;s3s14;s3;s3;s16;s17;s17;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s2;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000208597 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H31N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 342.28759999999977 0 1 AuxInfo=1/0/N:28,25,26,27,23,24,21,22,19,20,14,15,6,8,9,11,12,16,18,4,5,7,10,17,13,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,24.3,25.3,27.2/rA:59N2NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s4s7;s5s7;s1;s4s10;s5s10;s1s2s7;s2;s3s14;s3;s3;s16;s17;s17;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s2;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17471.inp" -scrdir="/scratch/" chk=000208597-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208597 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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| 0.000453 0.000093 0.065104 0.022542 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.170568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2603.3217711943 342 796 342 101 101 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 C25H31N3 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 0 342.28759999999977 AuxInfo=1/0/N:28,25,26,27,23,24,21,22,19,20,14,15,6,8,9,11,12,16,18,4,5,7,10,17,13,2,1,3/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,24.3,25.3,27.2/rA:59N2NNCCCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s4s7;s5s7;s1;s4s10;s5s10;s1s2s7;s2;s3s14;s3;s3;s16;s17;s17;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s2;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589194 0.1093321 0.0872050 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= 26565 NPrTT= 134067 LenC2= 22473 LenP2D= 68253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.66D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 330 330 331 331 331 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1133.48012051792 -1133.57034404064 -0.090223522725 -1133.86207801983 -0.291733979187 -1133.73507040408 0.127007615744 -1133.95274849387 -0.217678089789 -1133.95925119688 -0.006502703004 -1133.95994128656 -0.000690089686 -1133.96019981736 -0.000258530796 -1133.96020925307 -0.000009435710 -1133.96050260956 -0.000293356494 -1133.96052179894 -0.000019189373 -1133.96051895140 0.000002847537 -1133.96052236070 -0.000003409305 -1133.96052243466 -0.000000073954 -1133.96052243721 -0.000000002553 -1133.96052243759 -0.000000000378 -1133.96052243766 -0.000000000066 -1133.96052243768 -0.000000000027 -1133.96052244 18 1.127907970273e+03 -7.840197012849e+03 2.975006748944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 939524096 MDV= 939283807 LenX= 939283807 LenY= 939166402 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= 939523160 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= 720000000 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= 2.43D-14 1.00D-09 XBig12= 4.29D+02 1.08D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.08D+02 1.94D+00. 177 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 3.28D-01 7.57D-02. 177 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 6.81D-05 8.29D-04. 97 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 2.29D-08 1.80D-05. 3 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 2.63D-12 9.32D-08. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.45D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 811 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.705 -27.533 292.295 5.439 9.404 230.232 487.302 -56.407 517.229 13.557 25.974 463.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15120.400S 2017-11-10T03:22:56.000+01:00 -14.01063 -14.01052 -13.95227 -9.95672 -9.93532 -9.93090 -9.92472 -9.92017 -9.91355 -9.91276 -9.90972 -9.90294 -9.90118 -9.90080 -9.90036 -9.89846 -9.89782 -9.89650 -9.89620 -9.89510 -9.89236 -9.89127 -9.88777 -9.88653 -9.88551 -9.88421 -9.88347 -9.88242 -0.87199 -0.85642 -0.79973 -0.77140 -0.75537 -0.75185 -0.71358 -0.69610 -0.69094 -0.67568 -0.66832 -0.65932 -0.64848 -0.64804 -0.61035 -0.60434 -0.58210 -0.55722 -0.54866 -0.54231 -0.53386 -0.52350 -0.52111 -0.50280 -0.49480 -0.47399 -0.45925 -0.45505 -0.44575 -0.43034 -0.42375 -0.41811 -0.40902 -0.40565 -0.40012 -0.39520 -0.39205 -0.38622 -0.38396 -0.38312 -0.37037 -0.36910 -0.36686 -0.36224 -0.35960 -0.35446 -0.35315 -0.35114 -0.33802 -0.33067 -0.32836 -0.32099 -0.31766 -0.31525 -0.30686 -0.30115 -0.29961 -0.29708 -0.29394 -0.29298 -0.28707 -0.28203 -0.27433 -0.25759 -0.24932 -0.24745 -0.23854 -0.22090 -0.21480 -0.20883 -0.17777 -0.17730 -0.15460 -0.03609 -0.03018 -0.02131 -0.00786 -0.00553 0.04995 0.06440 0.08033 0.08780 0.08930 0.09777 0.10034 0.10605 0.10774 0.11318 0.11373 0.11713 0.12186 0.12648 0.12806 0.12862 0.13232 0.13510 0.13658 0.13730 0.14257 0.14596 0.14707 0.14987 0.15416 0.15933 0.16423 0.16694 0.16874 0.17570 0.17698 0.18320 0.18737 0.18917 0.19218 0.19615 0.19834 0.20188 0.20359 0.20586 0.21083 0.21091 0.21524 0.21824 0.22244 0.22925 0.23281 0.23581 0.24004 0.24581 0.25153 0.25372 0.25483 0.26337 0.26604 0.27263 0.28113 0.28318 0.28841 0.28991 0.29534 0.29789 0.29976 0.31223 0.31729 0.32329 0.33153 0.33228 0.33619 0.34089 0.34178 0.34982 0.35139 0.35445 0.35526 0.35982 0.36486 0.36775 0.36922 0.37498 0.37671 0.38245 0.38577 0.39088 0.39826 0.39962 0.40107 0.40613 0.40805 0.40882 0.41817 0.41899 0.42317 0.43095 0.43284 0.43778 0.44069 0.44346 0.44873 0.45254 0.45510 0.46176 0.46595 0.46790 0.47327 0.47559 0.48254 0.48757 0.49211 0.49827 0.50587 0.50828 0.51320 0.52213 0.52877 0.53411 0.53824 0.54663 0.55692 0.56321 0.57423 0.58481 0.60122 0.61077 0.62221 0.63093 0.63397 0.64321 0.64502 0.65256 0.66425 0.67323 0.67436 0.68662 0.69853 0.71115 0.73019 0.73307 0.75771 0.76051 0.76973 0.77856 0.78482 0.79460 0.80100 0.83318 0.83568 0.85576 0.88786 0.90190 0.91095 0.91418 0.92340 0.93023 0.93723 0.94188 0.95406 0.95840 0.96935 0.97771 0.98616 0.99493 1.00621 1.01250 1.03229 1.03393 1.04225 1.04795 1.05334 1.05777 1.06369 1.07441 1.09465 1.10355 1.11558 1.11842 1.12731 1.14216 1.14986 1.15292 1.16594 1.16972 1.17456 1.18803 1.18960 1.21745 1.22293 1.22909 1.24113 1.26060 1.28498 1.29154 1.31206 1.33230 1.34665 1.35090 1.37178 1.39162 1.40261 1.43426 1.48005 1.50480 1.50785 1.53488 1.53831 1.57286 1.62181 1.66792 22.30350 22.33841 22.44089 22.53361 22.53864 22.54631 22.56001 22.57613 22.58136 22.59478 22.60201 22.62770 22.64759 22.65320 22.65484 22.67684 22.67842 22.68509 22.68819 22.69276 22.69661 22.70754 22.71227 22.78484 22.79428 31.52968 31.58788 31.63949 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 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 H H H -0.038617 -0.395150 -0.160193 -0.061825 -0.064753 -0.461783 -0.241066 -0.445163 -0.447582 -0.221713 -0.457512 -0.460244 0.159733 -0.397630 -0.448487 -0.587816 0.421710 0.452703 -0.355339 -0.369232 -0.369816 -0.402161 -0.238118 -0.241630 -0.274252 -0.237291 -0.225398 -0.242730 0.196744 0.196684 0.197513 0.189956 0.187891 0.204381 0.199967 0.209163 0.203643 0.203644 0.192187 0.208298 0.212908 0.191325 0.296275 0.234971 0.222196 0.214287 0.279150 0.265496 0.223571 0.242818 0.227417 0.253903 0.225387 0.217384 0.216556 0.223534 0.224709 0.222829 0.226564 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 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 -0.038617 -0.098875 -0.160193 0.134919 0.131931 -0.074315 -0.053175 -0.040815 -0.034776 -0.018069 -0.057027 -0.056010 0.159733 0.059537 0.044950 -0.098748 0.421710 0.452703 -0.112520 -0.141815 -0.115913 -0.176775 -0.020733 -0.025074 -0.050718 -0.012582 -0.002568 -0.016166 0.00000 -1.06984551e+00 -2.55118599e-02 6.02899208e-01 3.12705233e+02 -2.75333209e+01 2.92294758e+02 5.43888885e+00 9.40425415e+00 2.30231922e+02 -15.1907 -9.4961 -6.1536 -0.0004 -0.0001 0.0003 9.5103 12.2935 17.1798 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 -3.1982 11.9029 17.1206 24.4912 37.7790 42.0907 64.6734 72.4275 96.3675 155.8900 173.1415 189.0667 198.5355 232.2469 254.4723 274.9183 281.9883 300.1723 321.5528 341.6096 359.5183 373.8730 388.1604 394.0533 401.1278 403.2042 418.5080 424.3730 454.3860 457.7375 467.7959 508.3560 522.6545 545.4967 559.8669 571.8293 613.2722 615.0129 625.9008 628.6737 682.0912 693.6010 696.2941 701.5446 727.4417 739.2866 751.5323 754.5248 762.7544 784.9971 788.2966 812.3946 814.8520 846.3402 854.6949 855.5298 866.7405 869.7297 891.0240 897.0481 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