Gaussian 09 GINC-KIMIK2123 CBGUSER 000037083 EM64L-G09RevD.01 4-May-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 338.25099999999975 0 1 AuxInfo=1/0/N:21,26,27,16,20,17,22,15,19,12,11,10,13,23,25,18,24,14,8,7,6,5,9,4,2,3,1/CRV:2.2,5.2,14.3,15.3,16.3,17.3,24.2,25.1/rA:58OO1ON2CCCCCCCCCCCCCC3CC2CCC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s8;s7;s5;s15;s14s17;s14;s9;s16;s19;s18;s4s22s23;s1s2;s20;s25;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s21;s22;s22;s23;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21810.inp" -scrdir="/scratch/" chk=000037083.chk nprocshared=8 mem=31GB #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 000037083 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 21 21 21 22 22 22 23 23 25 26 27 27 27 9 25 25 4 58 24 6 9 10 16 7 11 28 8 15 29 12 14 30 13 20 12 31 32 13 33 34 35 36 37 38 18 19 39 17 40 41 21 42 43 18 44 45 23 22 46 47 26 48 49 50 24 51 52 24 53 27 54 55 56 57 1.4202 1.3675 1.2236 1.3953 0.9721 1.2935 1.5462 1.5609 1.5405 1.557 1.531 1.5268 1.1016 1.5673 1.5416 1.0969 1.5462 1.5531 1.1008 1.5532 1.4768 1.5404 1.0975 1.0923 1.5434 1.095 1.0958 1.0957 1.0961 1.0969 1.0967 1.5196 1.5373 1.0998 1.5314 1.0962 1.0979 1.5056 1.0958 1.0938 1.505 1.0967 1.0962 1.3419 1.5183 1.0938 1.0998 1.2004 1.0968 1.0903 1.097 1.5115 1.096 1.0928 1.4841 1.0841 1.4986 1.0649 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 7 7 7 12 12 14 1 1 1 5 5 13 5 5 5 12 12 31 6 6 6 13 13 33 8 8 8 10 10 35 9 9 9 11 11 37 8 8 8 18 18 19 7 7 7 17 17 40 5 5 5 21 21 42 15 15 15 18 18 44 14 14 17 14 14 14 22 22 46 16 16 16 48 48 49 19 19 19 24 24 51 18 18 24 4 4 22 1 1 2 25 25 25 55 55 56 1 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 27 27 27 25 58 24 9 10 16 10 16 16 7 11 28 11 28 28 8 15 29 15 29 29 12 14 30 14 30 30 5 13 20 13 20 20 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 18 19 39 19 39 39 17 40 41 40 41 41 21 42 43 42 43 43 18 44 45 44 45 45 17 23 23 22 46 47 46 47 47 48 49 50 49 50 50 24 51 52 51 52 52 24 53 53 22 23 23 2 27 27 55 56 57 56 57 57 115.8105 101.6203 108.246 100.3328 108.1502 113.481 117.0227 109.7149 108.1443 112.851 103.5728 108.9403 118.7263 106.1277 106.2108 108.7859 112.037 109.5741 111.2127 108.7277 106.4293 111.8674 109.0294 107.5406 113.4666 106.4437 108.2382 112.6952 111.1553 107.143 103.0265 113.2719 109.5602 112.11 109.6869 114.27 106.0933 109.5209 104.5826 104.7645 111.6809 111.5359 111.1675 110.2781 107.4595 113.3894 109.9983 109.5387 110.1666 107.1596 106.3066 106.7126 111.7952 112.8701 109.1859 109.4039 106.8361 107.3431 116.2096 107.7141 111.3722 108.0629 105.8285 111.9296 110.1037 109.6786 108.7582 109.4114 106.8205 110.311 111.4973 111.9919 109.0119 108.5761 105.2761 109.3846 110.174 109.2829 109.4331 111.7 106.8368 113.9944 124.3199 121.5501 112.4296 111.7194 108.1071 110.4665 108.2671 105.5254 109.8751 118.0914 109.3568 107.0204 105.5734 106.1763 109.7019 111.1579 105.4687 108.4112 114.5095 107.5856 119.9055 122.3464 117.6065 118.8806 122.7082 118.3546 126.0551 109.9026 124.0423 109.7694 109.7759 109.393 110.6309 108.6142 108.6268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A118 A119 A120 A121 9 20 9 20 20 26 20 26 26 54 26 54 2 3 2 3 -1 -1 -2 -2 179.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9831 180.0077 180.0082 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 D191 D192 D193 25 25 25 9 9 58 3 3 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 15 15 15 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 14 14 14 30 30 30 7 7 7 12 12 12 30 30 30 1 1 1 5 5 5 20 20 20 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 19 19 39 39 8 8 8 18 18 18 39 39 39 7 7 7 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 15 15 44 44 45 45 14 14 17 17 14 14 14 46 46 46 47 47 47 19 19 51 51 52 52 18 18 53 53 1 1 1 2 2 2 1 1 1 1 1 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 9 9 9 25 25 4 24 24 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 5 13 20 2 27 24 22 23 7 11 28 7 11 28 7 11 28 1 13 20 1 13 20 1 13 20 12 31 32 12 31 32 12 31 32 21 42 43 21 42 43 21 42 43 8 15 29 8 15 29 8 15 29 13 33 34 13 33 34 13 33 34 12 14 30 12 14 30 12 14 30 17 40 41 17 40 41 17 40 41 10 35 36 10 35 36 10 35 36 18 19 39 18 19 39 18 19 39 11 37 38 11 37 38 11 37 38 8 35 36 8 35 36 8 35 36 9 37 38 9 37 38 9 37 38 17 23 17 23 17 23 22 46 47 22 46 47 22 46 47 18 44 45 18 44 45 18 44 45 48 49 50 48 49 50 48 49 50 14 23 14 23 14 23 24 53 24 53 24 51 52 24 51 52 24 51 52 4 23 4 23 4 23 4 22 4 22 55 56 57 55 56 57 174.7549 59.6794 -59.9936 -0.0035 179.9724 -179.9927 -2.7834 179.9984 175.7843 46.1205 -66.6152 -61.1374 169.1988 56.4631 58.8439 -70.8199 176.4444 -160.8212 -40.9353 77.3314 82.5352 -157.5789 -39.3122 -41.1141 78.7718 -162.9615 55.5258 -62.0639 -179.1067 167.8029 50.2132 -66.8296 -67.7506 174.6596 57.6168 -178.649 60.0784 -57.5965 70.0414 -51.2312 -168.9061 -58.6643 -179.937 62.3881 59.6938 -176.9391 -59.0496 -178.8815 -55.5145 62.375 -59.5489 63.8181 -178.2924 -33.1273 -153.567 86.1682 -159.1341 80.4262 -39.8385 81.5762 -38.8635 -159.1282 -52.7441 -179.0655 63.7912 -176.6027 57.0759 -60.0675 66.5295 -59.7919 -176.9353 -176.1696 62.732 -54.5366 -54.1796 -175.278 67.4533 64.0831 -57.0153 -174.2839 50.3737 -73.4837 170.0158 174.2387 50.3813 -66.1192 -66.8232 169.3194 52.8189 -58.9247 175.6764 57.2268 175.6779 50.279 -68.1705 57.7753 -67.6236 173.9268 142.3822 23.0674 -97.4111 21.4405 -97.8744 141.6471 -99.3946 141.2906 20.8121 -52.286 71.4795 -173.2777 67.4272 -168.8072 -53.5644 179.7802 -56.4543 58.7885 6.9393 127.9328 -115.4711 127.7195 -111.287 5.3092 -113.1981 7.7954 124.3915 62.0492 -113.7634 -169.7025 14.4849 -53.8718 130.3156 78.1864 -46.676 -162.3585 -45.1417 -170.0041 74.3133 -162.3372 72.8004 -42.8821 53.0859 -67.2473 175.6581 174.9593 54.6261 -62.4685 -68.7006 170.9662 53.8716 -120.5991 2.4781 123.96 2.141 125.2182 -113.2999 116.3324 -120.5904 0.8915 -58.6751 117.2668 62.1099 -121.9481 -179.7929 -3.851 4.3108 179.8805 -171.1995 4.3703 56.4705 -63.4179 -179.7294 -177.982 62.1295 -54.182 -62.8913 177.2203 60.9088 144.6401 -38.0196 -93.8085 83.5318 26.3059 -156.3538 -174.6563 8.1116 9.567 -167.6651 60.838 -60.9723 179.9232 -119.1856 119.0042 -0.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21386 LenP2D= 66109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.66D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00238 0.00283 0.00392 0.00486 0.00511 0.00563 0.00578 0.00699 0.00954 0.01048 0.01351 0.01391 0.01423 0.01500 0.01621 0.01743 0.01992 0.02158 0.02430 0.02549 0.02746 0.03085 0.03173 0.03262 0.03405 0.03498 0.03506 0.03609 0.03665 0.03786 0.03900 0.04146 0.04200 0.04258 0.04476 0.04573 0.04661 0.04739 0.04745 0.04856 0.04920 0.05115 0.05155 0.05223 0.05261 0.05365 0.05441 0.05555 0.05672 0.05769 0.05791 0.05861 0.06125 0.06271 0.06480 0.06543 0.06592 0.06991 0.07160 0.07367 0.07484 0.07616 0.07714 0.07871 0.08002 0.08146 0.08330 0.08352 0.08436 0.08568 0.08706 0.08852 0.09137 0.09561 0.09846 0.10090 0.10472 0.11030 0.11537 0.11942 0.12233 0.13298 0.13776 0.14966 0.15269 0.15530 0.15783 0.15955 0.16001 0.16048 0.16050 0.16398 0.16569 0.17011 0.17473 0.18343 0.19302 0.19767 0.20361 0.21144 0.21680 0.22116 0.23093 0.23321 0.24542 0.25126 0.25950 0.26340 0.26529 0.26640 0.26949 0.27258 0.27692 0.27740 0.28013 0.28202 0.28537 0.28691 0.28980 0.29177 0.29238 0.30032 0.30495 0.30926 0.31036 0.32047 0.32729 0.33443 0.33547 0.33566 0.33664 0.33695 0.33842 0.33913 0.33980 0.34021 0.34055 0.34067 0.34083 0.34097 0.34104 0.34110 0.34131 0.34146 0.34173 0.34200 0.34237 0.34291 0.34340 0.34360 0.34379 0.34433 0.34469 0.34799 0.34951 0.35200 0.35478 0.36106 0.37772 0.37903 0.49910 0.51229 0.53077 0.55083 0.76282 0.91810 1.04298 RFO step: Lambda=-7.22535494D-09. 1 2 0.00021403 0.00000007 0.00000006 0.00000001 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 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 A119 A120 A121 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 D191 D192 D193 2.85629 2.65424 2.35966 2.78999 1.87311 2.50815 2.96721 2.99335 2.91889 2.96899 2.91346 2.92799 2.10334 2.95983 2.92813 2.10306 2.93236 2.97027 2.10311 2.98168 2.78751 2.93339 2.09286 2.08868 2.95482 2.08523 2.09143 2.09707 2.09067 2.08669 2.07825 2.88197 2.92701 2.10505 2.94369 2.09194 2.09639 2.92257 2.08940 2.09059 2.85850 2.09852 2.08924 2.58929 2.92075 2.08776 2.09338 2.32756 2.09097 2.08131 2.08811 2.86793 2.09638 2.08523 2.76821 2.07295 2.86373 2.03025 2.08308 2.08839 2.07848 2.07241 1.77366 1.92543 1.71683 1.88605 1.94875 2.03672 1.91361 1.94928 1.98236 1.81495 1.85051 2.08041 1.85315 1.86826 1.90770 1.95357 1.90947 1.94568 1.87720 1.86806 1.94471 1.89828 1.87034 1.97768 1.88158 1.88733 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0.00002 0.00002 -0.00007 -0.00006 -0.00005 -0.00008 -0.00007 -0.00006 -0.00013 -0.00012 -0.00011 0.00010 0.00010 0.00008 0.00009 0.00008 0.00007 0.00008 0.00008 0.00007 0.00006 0.00006 0.00003 0.00005 0.00005 0.00002 0.00005 0.00005 0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 0.00005 0.00000 0.00006 0.00001 0.00001 0.00003 0.00003 0.00003 0.00006 0.00005 0.00002 0.00005 0.00005 -0.00021 0.00003 -0.00024 -0.00001 -0.00022 0.00002 0.00016 -0.00006 0.00020 -0.00001 0.00068 0.00078 0.00077 0.00067 0.00077 0.00076 2.85642 2.65417 2.35967 2.78989 1.87310 2.50815 2.96722 2.99331 2.91889 2.96900 2.91345 2.92798 2.10334 2.95983 2.92812 2.10305 2.93237 2.97029 2.10311 2.98165 2.78751 2.93341 2.09286 2.08868 2.95482 2.08524 2.09143 2.09706 2.09067 2.08669 2.07825 2.88197 2.92702 2.10505 2.94368 2.09194 2.09639 2.92257 2.08940 2.09059 2.85849 2.09852 2.08924 2.58928 2.92076 2.08776 2.09338 2.32757 2.09097 2.08131 2.08812 2.86794 2.09638 2.08523 2.76821 2.07295 2.86375 2.03025 2.08308 2.08842 2.07846 2.07241 1.77371 1.92546 1.71682 1.88605 1.94879 2.03670 1.91362 1.94928 1.98236 1.81499 1.85051 2.08043 1.85312 1.86823 1.90768 1.95355 1.90948 1.94569 1.87723 1.86806 1.94471 1.89828 1.87033 1.97770 1.88157 1.88733 1.88888 1.95985 1.88544 1.81022 1.96958 1.94978 1.93475 1.90398 1.94191 1.89970 1.92041 1.86113 1.81992 1.95639 1.92887 1.94747 1.93871 1.87365 1.96881 1.90644 1.91396 1.92544 1.88893 1.85685 1.84953 1.90179 1.92740 1.94900 1.96891 1.86716 1.88087 2.04122 1.84073 1.94171 1.87934 1.87151 1.95290 1.91921 1.90779 1.90963 1.90208 1.87029 2.03809 1.90702 1.89197 1.88780 1.88292 1.84676 1.90239 1.89308 1.92300 1.92496 1.94212 1.87768 1.99917 2.13612 2.14158 1.98132 1.93485 1.88259 1.91651 1.88601 1.85741 1.91480 1.94031 1.95549 1.89031 1.87057 1.88990 1.93147 1.93183 1.94072 1.89101 1.91253 1.85412 2.14099 2.10417 2.03667 2.19498 2.02077 2.06631 2.16713 1.91345 2.20253 1.93561 1.90900 1.91389 1.87712 1.92689 1.90061 3.14594 3.16269 3.13896 3.15219 3.02368 1.03610 -1.12176 -0.07737 3.05139 -3.11639 -0.00759 -3.09702 3.12500 0.83692 -1.12997 -1.03402 2.96109 0.99420 1.11637 -1.17171 -3.13859 -2.82859 -0.74405 1.36907 1.44514 -2.75350 -0.64039 -0.79263 1.29191 -2.87816 0.99102 -1.10059 3.13410 2.90373 0.81211 -1.23638 -1.15908 3.03249 0.98400 -2.84199 1.29258 -0.71218 1.55736 -0.59127 -2.59602 -0.72794 -2.87656 1.40187 0.99424 -3.12466 -1.05709 -3.14039 -0.97610 1.09147 -1.03245 1.13183 -3.08378 -0.60765 -2.71699 1.47691 -2.83646 1.33739 -0.75190 1.34643 -0.76291 -2.85220 -0.91891 -3.11126 1.13550 -3.08781 1.00303 -1.03340 1.15260 -1.03975 -3.07618 -3.09963 1.05759 -0.99106 -0.95678 -3.08274 1.15179 1.09156 -1.03441 -3.08306 0.93907 -1.20887 3.04570 3.08668 0.93874 -1.08987 -1.10854 3.02670 0.99809 -1.02321 3.05820 0.98049 3.08697 0.88520 -1.19251 1.00230 -1.19947 3.00601 2.43212 0.33257 -1.71348 0.39680 -1.70276 2.53438 -1.72958 2.45405 0.40801 -0.98618 1.15115 -3.10705 1.10799 -3.03787 -1.01288 3.14152 -1.00434 1.02065 0.12362 2.19217 -1.98733 2.23890 -1.97574 0.12795 -1.95426 0.11428 2.21797 1.07217 -1.95182 -2.95181 0.30738 -0.90580 2.35339 1.37444 -0.79237 -2.81951 -0.79686 -2.96367 1.29238 -2.84762 1.26875 -0.75839 0.91856 -1.17776 3.05433 3.05003 0.95370 -1.09740 -1.19332 2.99354 0.94244 -3.06230 -0.97187 1.14549 -0.90379 1.18663 -2.97919 1.08637 -3.10640 -0.98903 -1.00754 2.01604 1.06900 -2.19061 -3.13174 -0.10816 0.05875 -3.14076 -2.95567 0.12800 0.91999 -1.17673 3.04987 3.09671 0.99999 -1.05659 -1.16730 3.01917 0.96258 2.64299 -0.55199 -1.51923 1.56897 0.49667 -2.69831 -3.11732 0.07239 0.08010 -3.01338 0.74416 -1.32332 2.87675 -2.41059 1.80511 -0.27800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000003 0.001549 0.000214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407463e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 21 21 21 22 22 22 23 23 25 26 27 27 27 9 25 25 4 58 24 6 9 10 16 7 11 28 8 15 29 12 14 30 13 20 12 31 32 13 33 34 35 36 37 38 18 19 39 17 40 41 21 42 43 18 44 45 23 22 46 47 26 48 49 50 24 51 52 24 53 27 54 55 56 57 1.5115 1.4046 1.2487 1.4764 0.9912 1.3273 1.5702 1.584 1.5446 1.5711 1.5417 1.5494 1.113 1.5663 1.5495 1.1129 1.5517 1.5718 1.1129 1.5778 1.4751 1.5523 1.1075 1.1053 1.5636 1.1035 1.1067 1.1097 1.1063 1.1042 1.0998 1.5251 1.5489 1.1139 1.5577 1.107 1.1094 1.5466 1.1057 1.1063 1.5127 1.1105 1.1056 1.3702 1.5456 1.1048 1.1078 1.2317 1.1065 1.1014 1.105 1.5176 1.1094 1.1035 1.4649 1.097 1.5154 1.0744 1.1023 1.1051 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 3 6 6 6 9 9 10 5 5 5 7 7 11 6 6 6 8 8 15 7 7 7 12 12 14 1 1 1 5 5 13 5 5 5 12 12 31 6 6 6 13 13 33 8 8 8 10 10 35 9 9 9 11 11 37 8 8 8 18 18 19 7 7 7 17 17 40 5 5 5 21 21 42 15 15 15 18 18 44 14 14 17 14 14 14 22 22 46 16 16 16 48 48 49 19 19 19 24 24 51 18 18 24 4 4 22 1 1 2 25 25 25 55 55 56 1 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 27 27 27 25 58 24 9 10 16 10 16 16 7 11 28 11 28 28 8 15 29 15 29 29 12 14 30 14 30 30 5 13 20 13 20 20 12 31 32 31 32 32 13 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 18 19 39 19 39 39 17 40 41 40 41 41 21 42 43 42 43 43 18 44 45 44 45 45 17 23 23 22 46 47 46 47 47 48 49 50 49 50 50 24 51 52 51 52 52 24 53 53 22 23 23 2 27 27 55 56 57 56 57 57 118.7404 101.6235 110.319 98.3673 108.0628 111.6553 116.6953 109.6418 111.6857 113.5808 103.9891 106.0263 119.1986 106.1778 107.0433 109.3034 111.9313 109.4048 111.4795 107.5558 107.0318 111.4238 108.7634 107.1628 113.3128 107.8066 108.1363 108.2259 112.2914 108.0312 103.7144 112.8489 111.7122 110.8517 109.0911 111.2635 108.8449 110.0306 106.6352 104.2748 112.0925 110.5152 111.5818 111.0797 107.3521 112.8027 109.2317 109.6623 110.3199 108.2275 106.3903 105.9706 108.9645 110.4302 111.6698 112.8099 106.982 107.7653 116.9528 105.4659 111.2524 107.6789 107.2301 111.893 109.9627 109.3087 109.4135 108.9812 107.16 116.774 109.2633 108.4015 108.1638 107.8833 105.8116 108.998 108.4648 110.1802 110.2927 111.2753 107.5836 114.5436 122.3903 122.7041 113.5211 110.8582 107.8648 109.8076 108.0613 106.4217 109.7101 111.1715 112.0415 108.3065 107.1759 108.2835 110.6652 110.6871 111.195 108.3474 109.579 106.2321 122.6693 120.5602 116.6926 125.7625 115.7809 118.3913 124.1667 109.6317 126.197 110.9019 109.3792 109.6577 107.5552 110.3996 108.8956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A118 A119 A120 9 20 9 20 26 20 26 54 26 2 3 2 -1 -1 -2 180.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2073 179.8492 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 D191 D192 25 25 25 9 9 58 3 3 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 11 11 11 28 28 28 5 5 5 7 7 7 28 28 28 6 6 6 15 15 15 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 14 14 14 30 30 30 7 7 7 12 12 12 30 30 30 1 1 1 5 5 5 20 20 20 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 19 19 39 39 8 8 8 18 18 18 39 39 39 7 7 7 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 15 15 44 44 45 45 14 14 17 17 14 14 14 46 46 46 47 47 47 19 19 51 51 52 52 18 18 53 53 1 1 1 2 2 1 1 1 1 1 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 9 9 9 25 25 4 24 24 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 5 13 20 2 27 24 22 23 7 11 28 7 11 28 7 11 28 1 13 20 1 13 20 1 13 20 12 31 32 12 31 32 12 31 32 21 42 43 21 42 43 21 42 43 8 15 29 8 15 29 8 15 29 13 33 34 13 33 34 13 33 34 12 14 30 12 14 30 12 14 30 17 40 41 17 40 41 17 40 41 10 35 36 10 35 36 10 35 36 18 19 39 18 19 39 18 19 39 11 37 38 11 37 38 11 37 38 8 35 36 8 35 36 8 35 36 9 37 38 9 37 38 9 37 38 17 23 17 23 17 23 22 46 47 22 46 47 22 46 47 18 44 45 18 44 45 18 44 45 48 49 50 48 49 50 48 49 50 14 23 14 23 14 23 24 53 24 53 24 51 52 24 51 52 24 51 52 4 23 4 23 4 23 4 22 4 22 55 56 57 55 56 173.2367 59.3609 -64.2758 -4.4305 174.8349 -178.5704 -0.4342 -177.4323 179.0489 47.9549 -64.7402 -59.2433 169.6627 56.9676 63.9643 -67.1297 -179.8248 -162.0704 -42.6357 78.4324 82.7949 -157.7704 -36.7023 -45.4208 74.0138 -164.9181 56.7855 -63.0553 179.5733 166.3774 46.5366 -70.8348 -66.4036 173.7555 56.3841 -162.8329 74.0596 -40.8038 89.2313 -33.8762 -148.7395 -41.7081 -164.8157 80.321 56.9612 -179.0333 -60.5699 -179.9397 -55.9342 62.5292 -59.1607 64.8448 -176.6918 -34.8153 -155.6722 84.6213 -162.5136 76.6295 -43.077 77.1447 -43.7122 -163.4187 -52.648 -178.2592 65.0619 -176.9187 57.47 -59.2088 66.0401 -59.5711 -176.25 -177.5971 60.5942 -56.7849 -54.8188 -176.6275 65.9934 62.5397 -59.2689 -176.648 53.808 -69.26 174.5076 176.856 53.788 -62.4444 -63.5126 173.4194 57.187 -58.6278 175.2203 56.1764 176.8689 50.717 -68.327 57.4262 -68.7256 172.2304 139.3542 19.058 -98.1722 22.7394 -97.5568 145.2129 -99.0903 140.6136 23.3833 -56.5097 65.9503 -178.0256 63.4782 -174.0618 -58.0377 179.991 -57.549 58.4752 7.0796 125.5985 -113.8673 128.2768 -113.2043 7.3298 -111.9741 6.5449 127.079 61.4333 -111.8292 -169.1249 17.6126 -51.8963 134.8412 78.7489 -45.399 -161.5455 -45.6563 -169.8042 74.0494 -163.1576 72.6945 -43.4519 52.6293 -67.481 174.9997 174.7529 54.6426 -62.8768 -68.3728 171.5169 53.9975 -175.4508 -55.6788 65.6374 -51.7782 67.9939 -170.69 62.25 -177.9779 -56.6618 -57.7288 115.51 61.247 -125.5142 -179.437 -6.1981 3.3633 -179.9526 -169.3506 7.3335 52.7111 -67.4236 174.7431 177.4269 57.2921 -60.5411 -66.8826 172.9826 55.1494 151.4441 -31.6286 -87.0315 89.8958 28.4695 -154.6032 -178.6181 4.1506 4.5777 -172.6536 42.598 -75.8653 164.7816 -138.1552 103.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0 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 0 338.25099999999975 AuxInfo=1/0/N:21,26,27,16,20,17,22,15,19,12,11,10,13,23,25,18,24,14,8,7,6,5,9,4,2,3,1/CRV:2.2,5.2,14.3,15.3,16.3,17.3,24.2,25.1/rA:58OO1ON2CCCCCCCCCCCCCC3CC2CCC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s8;s7;s5;s15;s14s17;s14;s9;s16;s19;s18;s4s22s23;s1s2;s20;s25;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s21;s22;s22;s23;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4651808 0.0896580 0.0876292 -9.98471 -9.92424 -9.91382 -9.90423 -9.90289 -9.90031 -9.89930 -9.89804 -9.89577 -9.89566 -9.89351 -9.89241 -9.89183 -9.89136 -9.88923 -9.88818 -9.88650 -9.88559 -9.88421 -9.88274 -9.88231 -9.86797 -1.03712 -1.00822 -0.95373 -0.80436 -0.79868 -0.77190 -0.73139 -0.72131 -0.70479 -0.70253 -0.68521 -0.67372 -0.65701 -0.64909 -0.63402 -0.61833 -0.57350 -0.56708 -0.55882 -0.54963 -0.53681 -0.52478 -0.51254 -0.50610 -0.48627 -0.46159 -0.45598 -0.44745 -0.44718 -0.43612 -0.42922 -0.42752 -0.42165 -0.41354 -0.40787 -0.39854 -0.39581 -0.39188 -0.38897 -0.37888 -0.37568 -0.36828 -0.36232 -0.35935 -0.35824 -0.35149 -0.34577 -0.33910 -0.33880 -0.33367 -0.32558 -0.31925 -0.31792 -0.31383 -0.30911 -0.30027 -0.29732 -0.29283 -0.28877 -0.28014 -0.27808 -0.27306 -0.26810 -0.26511 -0.25951 -0.25866 -0.25028 -0.24313 -0.24120 -0.23797 -0.21658 -0.21055 -0.18394 -0.04829 -0.03820 -0.00092 0.01660 0.03473 0.05505 0.06836 0.07414 0.07735 0.08350 0.08987 0.09531 0.09671 0.10192 0.10564 0.10673 0.11115 0.11471 0.11989 0.12605 0.12735 0.13239 0.13300 0.13733 0.13983 0.14226 0.14573 0.15151 0.15202 0.15898 0.16043 0.16596 0.16708 0.16955 0.17362 0.17641 0.17964 0.18378 0.18779 0.19310 0.19467 0.19856 0.20621 0.20826 0.21008 0.21401 0.21764 0.22181 0.22315 0.23213 0.23574 0.23806 0.24045 0.24257 0.25143 0.25390 0.25875 0.26143 0.26597 0.26862 0.27166 0.27675 0.28279 0.28680 0.29327 0.29744 0.30084 0.31171 0.31704 0.32067 0.32202 0.32421 0.33636 0.33786 0.34298 0.35058 0.35239 0.35798 0.36748 0.37096 0.37422 0.37890 0.38442 0.39260 0.39792 0.40247 0.40966 0.41149 0.42087 0.42483 0.43498 0.43699 0.44314 0.45230 0.45549 0.46556 0.47023 0.47219 0.48272 0.48914 0.49243 0.50302 0.50443 0.51078 0.51660 0.51836 0.52430 0.53335 0.53823 0.54240 0.54782 0.55992 0.56583 0.56938 0.58106 0.58552 0.59077 0.60575 0.61607 0.61923 0.62329 0.62840 0.63722 0.64733 0.65130 0.65791 0.66266 0.67421 0.68930 0.70013 0.71182 0.72611 0.73422 0.73812 0.75218 0.76692 0.78379 0.81661 0.82319 0.83107 0.84206 0.85963 0.87186 0.87719 0.88382 0.88845 0.90255 0.93077 0.93346 0.93602 0.95041 0.95631 0.96033 0.97299 0.97812 0.99504 1.00367 1.01470 1.02432 1.02902 1.03591 1.04737 1.05459 1.07418 1.07744 1.08594 1.09051 1.10327 1.11385 1.12195 1.13682 1.13971 1.15884 1.16282 1.16935 1.17629 1.18927 1.19447 1.21079 1.21729 1.23312 1.24364 1.25795 1.26294 1.27679 1.28765 1.31129 1.31775 1.34059 1.34558 1.35965 1.37647 1.39564 1.42530 1.44560 1.44675 1.46301 1.51156 1.52926 1.57485 1.61343 1.65974 1.67385 1.69561 1.90078 22.38263 22.40772 22.44298 22.53446 22.57430 22.58876 22.61299 22.61954 22.62629 22.63186 22.66339 22.66764 22.68514 22.69491 22.70867 22.71154 22.72686 22.73218 22.76062 22.76737 22.77227 22.78805 22.80953 31.51961 41.46043 41.54263 41.61531 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 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0.05819 0.22634 0.09074 -0.06786 0.08369 0.04170 -0.06780 0.06172 -0.04067 0.07237 -0.01372 0.07846 0.06460 -0.01433 0.05910 -0.00289 0.08957 0.03709 -0.08593 0.00937 0.14779 -0.00469 0.13324 -0.03891 -0.01491 0.10190 0.00301 0.09693 -0.02740 -0.03496 0.00495 0.25904 -0.01988 -0.10028 0.00957 0.01811 -0.01320 -0.04551 0.03917 0.03308 -0.01080 -0.00627 -0.00739 0.00694 0.00937 -0.00709 -0.00388 -0.00253 -0.00470 -0.00574 0.00349 -0.00702 -0.00361 -0.00694 -0.01890 -0.00156 -0.00618 0.01125 -0.00149 -0.00338 0.00040 -0.00098 -0.00275 0.00003 -0.00093 0.01451 -0.04527 0.00021 -0.00059 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 -0.6379 -0.2111 2.1552 2.2575 -172.4361 -154.4120 -159.9205 -1.1460 -10.9000 3.7592 -10.1799 7.8442 2.3357 -1.1460 -10.9000 3.7592 2.1483 2.6017 -39.9443 9.9710 -78.2066 49.3398 20.5171 -12.5188 -19.0119 0.0556 -12577.2457 -1835.4286 -1430.1193 -314.7780 -609.2948 11.1094 33.6285 93.6803 101.3711 -2294.6588 -2489.4582 -520.6515 153.0290 -7.2149 -5.6087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:21,26,27,16,20,17,22,15,19,12,11,10,13,23,25,18,24,14,8,7,6,5,9,4,2,3,1/CRV:2.2,5.2,14.3,15.3,16.3,17.3,24.2,25.1/rA:58OO1ON2CCCCCCCCCCCCCC3CC2CCC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s8;s7;s5;s15;s14s17;s14;s9;s16;s19;s18;s4s22s23;s1s2;s20;s25;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s21;s22;s22;s23;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4370788 0.0874369 0.0859866 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= 305 306 308 310 312 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 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 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= 21264 LenP2D= 65508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.25D-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= 305 306 307 308 309 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1173.16134190248 -1173.22488928362 -0.063547381145 -1173.55887541374 -0.333986130116 -1172.25680652153 1.302068892210 -1173.61691424891 -1.360107727380 -1173.74644831601 -0.129534067103 -1173.75401988461 -0.007571568604 -1173.75646135763 -0.002441473021 -1173.75663754812 -0.000176190482 -1173.75664853758 -0.000010989460 -1173.75737579633 -0.000727258748 -1173.75737706257 -0.000001266245 -1173.75737666659 0.000000395985 -1173.75737766918 -0.000001002592 -1173.75737771020 -0.000000041022 -1173.75737771567 -0.000000005467 -1173.75737771589 -0.000000000221 -1173.75737771601 -0.000000000126 -1173.75737771604 -0.000000000032 -1173.75737772 19 1.169574240796e+03 -7.987402837785e+03 3.017770330257e+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= 4160749568 MDV= 2632539302 LenX= 2632539302 LenY= 2632428637 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. -2.50959602e-01 -8.30392867e-02 8.47918255e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.011190264 -0.011741867 0.024267082 -0.002715730 0.018581036 -0.034570504 0.015297251 -0.040358907 -0.005101681 0.017308542 0.042652014 -0.013290673 0.009676052 -0.009709679 0.006691543 0.003959800 0.003646577 0.003138424 0.003793733 -0.004555542 -0.007197248 -0.006766331 0.002602019 0.005444433 0.023617466 0.012335647 -0.027184846 0.007051509 -0.000923426 -0.010516152 0.000896862 0.007373549 -0.000599917 -0.000704387 0.003348983 0.000981197 0.001627812 0.017699049 -0.007894400 0.004734385 -0.003158274 -0.000902923 -0.006126539 -0.001254293 0.002213568 -0.000220257 0.004593218 -0.017301696 0.005691012 -0.000384499 -0.001162155 -0.017023223 0.011783010 0.012941291 -0.007380105 0.008049934 0.003259265 0.006486593 0.026472241 0.047497210 -0.011758286 -0.009943822 0.035835934 -0.009630806 0.001670306 0.013264309 0.025437720 -0.030799246 -0.012043820 -0.030463756 0.007750241 0.014664047 -0.025650927 -0.015674244 0.022686952 0.005689136 -0.028412326 -0.048222985 -0.007004535 -0.000751341 -0.001592055 0.000039967 -0.006577091 -0.004824990 -0.001361781 0.000921265 0.009323119 0.001492310 0.000268589 -0.007731642 -0.002451337 0.000131643 -0.008873308 -0.005081930 -0.003090881 0.005736871 0.001973030 0.004256861 -0.003503561 0.002489123 0.004427440 0.005545169 0.000723507 0.001865019 0.008622508 0.004097218 -0.005388610 -0.000194830 -0.005963232 -0.002656876 0.004282692 -0.004354898 -0.004316406 -0.000872650 -0.005122976 0.005902091 0.005903366 -0.005176927 0.005458833 -0.000027520 0.001005616 -0.002272331 -0.006820927 -0.002119341 0.006541288 -0.003114803 0.007867999 0.001669864 -0.002957848 -0.003159617 0.003438309 0.007924645 0.005005095 0.003368266 -0.003185927 -0.005628882 -0.004700215 0.002142946 0.004339012 0.001582207 0.003275584 -0.006450955 -0.002081115 0.000968108 -0.000080709 0.000029499 -0.005797685 0.002545679 -0.004625135 0.006939836 -0.005112373 -0.003456073 -0.005344954 0.007803358 -0.001474115 -0.007748681 0.004035188 0.006203762 -0.003301248 -0.000394075 -0.002846509 -0.005837898 0.000623231 -0.000927348 0.008380200 0.001408345 -0.005768627 0.005763505 -0.003531100 0.000619822 -0.002514740 0.015908729 -0.007393787 -0.007459533 0.048222985 0.011945687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1173.80085069953 -1173.80088625079 -0.000035551257 -1173.80161302669 -0.000726775904 -1173.80161075913 0.000002267563 -1173.80161465959 -0.000003900457 -1173.80161593622 -0.000001276637 -1173.80161602322 -0.000000086997 -1173.80161603184 -0.000000008615 -1173.80161603356 -0.000000001725 -1173.80161603381 -0.000000000249 -1173.80161603375 0.000000000057 -1173.80161603 11 1.167783006084e+03 -7.903128511129e+03 2.976701628103e+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= 4160749568 MDV= 2632539302 LenX= 2632539302 LenY= 2632428637 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. (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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1.781520 1.940127 2.057517 1.988009 2.028456 2.298866 2.047594 2.106391 2.173625 2.161538 2.522416 2.108023 2.203056 2.221759 2.171149 1.933835 2.183494 2.211973 2.087226 2.050775 2.270876 2.277940 2.128598 2.199852 2.270509 2.451502 2.250277 2.375383 2.518167 2.268630 2.770066 3.200929 2.761805 2.769754 2.951617 2.805292 2.983038 2.785449 2.839073 2.908523 2.798066 2.987205 2.804125 2.944516 2.913516 2.965417 2.887516 2.880062 2.995960 3.038210 2.889661 2.803771 2.949735 2.776687 2.829082 2.811187 2.863841 2.810439 2.808534 2.914118 2.895191 2.748683 2.855407 2.856922 2.738225 2.845272 2.771269 2.756033 2.814713 2.706787 2.884404 2.801830 2.873830 2.853550 2.847946 2.818207 2.955780 2.946199 3.140857 2.908995 2.840627 3.054824 3.000141 2.923452 4.103379 3.186732 3.287918 3.074862 3.320149 4.486669 3.294610 4.089065 4.350327 5.451288 57.403847 57.408674 57.393998 57.410087 57.413949 57.408706 57.407385 57.391987 57.412264 57.409809 57.397639 57.401217 57.382350 57.394420 57.381740 57.397669 57.375009 57.396619 57.395323 57.396993 57.398821 57.405966 57.426014 80.063225 105.852905 105.844383 105.842248 1.167783006084D+03 PT30868.700S Thu May 4 16:52:54 2017 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13229 0.85924 0.94204 0.91729 0.99828 1.24986 1.21749 0.11908 0.43920 0.37750 1.13249 0.85916 0.97405 0.85521 1.30291 1.03350 1.06098 0.41735 0.33860 0.23508 1.13244 0.85929 0.96149 0.91893 1.14400 0.98948 1.28637 0.34424 0.28317 0.49584 1.16006 0.82989 0.91930 0.79089 1.05463 0.79868 0.96069 0.24691 0.03117 0.28974 1.17435 0.81374 0.71717 0.58483 0.83945 0.88228 0.85865 -0.09255 -0.00133 -0.07583 1.17427 0.81387 0.71654 0.60937 0.87913 0.86514 0.90031 0.05009 0.05730 0.12148 1.17429 0.81391 0.71920 0.59696 0.86928 0.86317 0.89972 0.04230 0.05238 0.10123 1.17433 0.81397 0.72138 0.56753 0.85446 0.86220 0.90013 0.02177 0.04924 0.11958 1.17438 0.81363 0.74275 0.56530 0.81590 0.89683 0.84508 -0.06265 0.01991 0.03085 1.17422 0.81404 0.71768 0.67236 0.86815 0.89021 0.92788 0.11571 0.15546 0.19854 1.17422 0.81413 0.71926 0.63983 0.85669 0.90103 0.92924 0.07600 0.16584 0.30380 1.17424 0.81410 0.72010 0.65020 0.87128 0.90107 0.90509 0.10045 0.19016 0.21777 1.17425 0.81408 0.72060 0.64366 0.89841 0.82686 0.95194 0.13080 0.07555 0.28280 1.17426 0.81390 0.71809 0.65060 0.87443 0.87852 0.89473 0.09152 0.01200 0.13884 1.17425 0.81412 0.72285 0.63955 0.86867 0.90696 0.90216 0.07063 0.20813 0.19703 1.17421 0.81410 0.72162 0.64234 0.92199 0.90233 0.86580 0.23026 0.17380 0.11853 1.17421 0.81411 0.72050 0.69081 0.88771 0.89168 0.92170 0.16641 0.13918 0.24743 1.17442 0.81387 0.75484 0.36861 0.87739 0.88822 0.80480 -0.08057 -0.17489 0.01794 1.17422 0.81416 0.71856 0.66426 0.90452 0.89491 0.88785 0.15508 0.16787 0.13496 1.17448 0.81370 0.76027 0.17382 0.81166 0.84107 0.92878 0.15224 0.08565 -0.04751 1.17419 0.81423 0.72593 0.67040 0.91079 0.90487 0.91535 0.18883 0.19411 0.19701 1.17415 0.81417 0.72210 0.64150 0.91398 0.91086 0.89122 0.20938 0.15531 0.12697 1.17433 0.81396 0.74375 0.59340 0.89339 0.89440 0.85276 0.17649 0.21146 0.24021 1.17439 0.81397 0.77182 0.36230 0.85225 0.92320 0.79699 0.03956 -0.03154 0.14705 1.17456 0.81398 0.81072 0.20623 0.84426 0.77386 0.85616 0.06332 0.11125 0.07757 1.17448 0.81397 0.73815 0.57321 0.79432 0.84733 0.94833 0.24132 0.23414 0.19654 1.17413 0.81427 0.72725 0.71039 0.90766 0.93073 0.92674 0.18037 0.20501 0.20123 0.52003 0.21667 0.52387 0.24108 0.52058 0.22910 0.51721 0.25292 0.52166 0.25338 0.52089 0.25092 0.52105 0.24479 0.52174 0.24952 0.52059 0.26987 0.51648 0.25677 0.51380 0.21336 0.51972 0.25079 0.52108 0.25143 0.51838 0.25192 0.52267 0.23326 0.52277 0.23836 0.51699 0.26609 0.51867 0.25345 0.52156 0.25689 0.51755 0.26449 0.51615 0.26951 0.51653 0.24120 0.51790 0.27439 0.51531 0.24507 0.51255 0.21811 0.51782 0.22397 0.50492 0.20747 0.50834 0.25097 0.50789 0.24575 0.50865 0.24304 0.49563 0.13671 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 O O N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.252249 -0.209337 -0.415256 -0.081952 0.299243 -0.187490 -0.132434 -0.084575 0.158030 -0.534256 -0.580039 -0.544447 -0.518950 -0.246890 -0.504353 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0.42970 0.43497 0.44076 0.45283 0.45940 0.46508 0.46931 0.47529 0.47939 0.48715 0.49345 0.49699 0.50649 0.50820 0.51081 0.52119 0.52737 0.53404 0.54180 0.54437 0.55180 0.56138 0.56468 0.57497 0.58713 0.59058 0.60227 0.60949 0.61514 0.62132 0.62422 0.63796 0.63930 0.65227 0.66359 0.66524 0.67967 0.69402 0.70712 0.70986 0.71397 0.73318 0.73582 0.75858 0.77116 0.80137 0.82111 0.83253 0.83853 0.85331 0.86255 0.86761 0.87059 0.87809 0.89097 0.90988 0.92298 0.93477 0.93691 0.93951 0.95993 0.96887 0.97465 0.98202 0.99102 1.00548 1.01093 1.01423 1.01924 1.03080 1.04252 1.05084 1.06815 1.07183 1.08069 1.08868 1.09227 1.10403 1.12485 1.13309 1.14458 1.15374 1.16365 1.16701 1.18293 1.18472 1.20445 1.20872 1.22156 1.22946 1.23843 1.24407 1.26635 1.28564 1.29706 1.31443 1.31895 1.32520 1.34254 1.34786 1.37020 1.38685 1.43444 1.45017 1.47119 1.49612 1.49916 1.55473 1.59956 1.63619 1.65713 1.67923 1.85016 22.36762 22.38770 22.42742 22.52237 22.56496 22.59076 22.60386 22.61059 22.61853 22.62117 22.65031 22.65538 22.67155 22.68040 22.69203 22.70018 22.70792 22.72214 22.74622 22.75390 22.75667 22.77549 22.78596 31.51483 41.44797 41.53108 41.58769 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 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0.000007085 0.000001351 -0.000004139 0.000005785 0.000000775 -0.000006546 0.000003428 0.000006246 -0.000006757 0.000012300 0.000004045 -0.000001472 0.000011415 -0.000000919 -0.000009814 -0.000007083 -0.000001314 -0.000012052 -0.000004663 0.000000254 -0.000010150 -0.000001135 -0.000000845 -0.000005549 -0.000003558 -0.000000435 -0.000010676 -0.000006773 -0.000004140 0.000001915 -0.000007629 -0.000003920 -0.000006189 -0.000008241 0.000000962 -0.000001550 0.000005041 -0.000003052 0.000017590 -0.000007136 0.000001359 -0.000004139 -0.000008084 -0.000000044 -0.000004455 -0.000009994 0.000003042 0.000003360 -0.000007589 -0.000001841 -0.000002768 -0.000005361 338.25099999999975 AuxInfo=1/0/N:21,26,27,16,20,17,22,15,19,12,11,10,13,23,25,18,24,14,8,7,6,5,9,4,2,3,1/CRV:2.2,5.2,14.3,15.3,16.3,17.3,24.2,25.1/rA:58OO1ON2CCCCCCCCCCCCCC3CC2CCC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s8;s7;s5;s15;s14s17;s14;s9;s16;s19;s18;s4s22s23;s1s2;s20;s25;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s21;s22;s22;s23;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000037083 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:21,26,27,16,20,17,22,15,19,12,11,10,13,23,25,18,24,14,8,7,6,5,9,4,2,3,1/CRV:2.2,5.2,14.3,15.3,16.3,17.3,24.2,25.1/rA:58OO1ON2CCCCCCCCCCCCCC3CC2CCC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s8;s7;s5;s15;s14s17;s14;s9;s16;s19;s18;s4s22s23;s1s2;s20;s25;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s21;s22;s22;s23;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12191.inp" -scrdir="/scratch/" chk=000037083-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 000037083 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000563 0.000103 0.074798 0.022727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.880652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2584.8422236207 332 772 332 100 100 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 C23H31NO3 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 0 338.25099999999975 AuxInfo=1/0/N:21,26,27,16,20,17,22,15,19,12,11,10,13,23,25,18,24,14,8,7,6,5,9,4,2,3,1/CRV:2.2,5.2,14.3,15.3,16.3,17.3,24.2,25.1/rA:58OO1ON2CCCCCCCCCCCCCC3CC2CCC3C3C3C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s1s5;s5;s6;s8s10;s9s11;s8;s7;s5;s15;s14s17;s14;s9;s16;s19;s18;s4s22s23;s1s2;s20;s25;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s21;s22;s22;s23;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4370788 0.0874369 0.0859866 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= 21264 LenP2D= 65508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.25D-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= 306 306 308 309 312 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1173.24459661877 -1173.25141086716 -0.006814248389 -1173.55787665778 -0.306465790618 -1172.60054776530 0.957328892473 -1173.70894896620 -1.108401200898 -1173.78329965955 -0.074350693346 -1173.79812539367 -0.014825734125 -1173.80098420581 -0.002858812134 -1173.80113491852 -0.000150712709 -1173.80115251654 -0.000017598027 -1173.80167366796 -0.000521151414 -1173.80168572719 -0.000012059234 -1173.80168018196 0.000005545234 -1173.80168640218 -0.000006220222 -1173.80168662561 -0.000000223431 -1173.80168663342 -0.000000007807 -1173.80168663420 -0.000000000779 -1173.80168663436 -0.000000000168 -1173.80168663446 -0.000000000093 -1173.80168663 19 1.167782673393e+03 -7.903128044136e+03 2.976701460488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353878 IEndB= 353878 NGot= 939524096 MDV= 939297415 LenX= 939297415 LenY= 939186750 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= 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= 939523180 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= 730000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 4.92D+02 1.61D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 2.25D+02 4.48D+00. 174 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 5.64D-01 1.15D-01. 174 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 3.61D-04 1.37D-03. 91 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 2.20D-08 9.11D-06. 5 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 1.51D-12 8.53D-08. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.70D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 795 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.290 15.700 229.128 -27.160 -7.702 225.688 514.164 62.055 409.770 -80.577 -38.112 453.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14828.900S Thu May 4 17:54:56 2017 -18.80362 -18.78784 -18.76009 -14.03320 -10.03068 -9.99147 -9.93381 -9.91928 -9.91549 -9.91106 -9.90919 -9.90890 -9.90687 -9.90383 -9.90256 -9.90102 -9.90036 -9.89935 -9.89734 -9.89714 -9.89662 -9.89516 -9.89505 -9.89401 -9.89292 -9.88837 -9.87787 -1.00397 -0.96362 -0.93094 -0.80041 -0.79412 -0.76757 -0.72667 -0.71683 -0.69869 -0.69601 -0.68328 -0.66999 -0.65576 -0.64631 -0.63125 -0.61841 -0.57499 -0.56584 -0.55686 -0.54558 -0.53296 -0.52015 -0.50921 -0.50523 -0.48095 -0.46256 -0.44926 -0.44623 -0.44088 -0.43330 -0.42392 -0.41745 -0.41391 -0.40989 -0.40240 -0.39592 -0.39201 -0.38903 -0.38774 -0.37514 -0.37031 -0.36612 -0.36198 -0.35909 -0.35575 -0.34878 -0.34167 -0.33924 -0.33625 -0.33269 -0.32498 -0.32007 -0.31471 -0.31426 -0.30801 -0.30325 -0.30180 -0.29972 -0.29365 -0.28482 -0.28210 -0.27464 -0.27304 -0.26596 -0.26420 -0.25811 -0.24823 -0.24445 -0.24294 -0.23783 -0.22041 -0.21749 -0.18352 -0.05868 -0.04676 -0.02171 0.00263 0.02832 0.02970 0.06467 0.06852 0.07452 0.08143 0.08176 0.08378 0.08962 0.09186 0.09808 0.09963 0.10642 0.10955 0.11394 0.12010 0.12356 0.12702 0.12921 0.13199 0.13340 0.13826 0.14388 0.14732 0.14845 0.15204 0.15426 0.15656 0.15883 0.16390 0.16552 0.16931 0.17338 0.17502 0.17769 0.17912 0.18879 0.18924 0.19255 0.19616 0.19820 0.20117 0.20403 0.20671 0.21367 0.21894 0.21942 0.22555 0.22869 0.23502 0.23808 0.24375 0.24892 0.24931 0.25517 0.25881 0.26219 0.26810 0.27568 0.28075 0.28322 0.29055 0.29564 0.30553 0.30755 0.31074 0.31491 0.32170 0.32570 0.33082 0.33560 0.33805 0.34333 0.34925 0.35371 0.35635 0.36600 0.36919 0.37193 0.38104 0.38482 0.39391 0.39905 0.40096 0.40554 0.41141 0.41859 0.42359 0.42971 0.43495 0.44074 0.45284 0.45941 0.46507 0.46930 0.47530 0.47938 0.48715 0.49343 0.49699 0.50647 0.50820 0.51080 0.52119 0.52736 0.53403 0.54177 0.54437 0.55179 0.56136 0.56468 0.57498 0.58708 0.59058 0.60228 0.60948 0.61513 0.62132 0.62422 0.63794 0.63927 0.65228 0.66362 0.66523 0.67967 0.69402 0.70711 0.70984 0.71394 0.73318 0.73582 0.75854 0.77113 0.80136 0.82110 0.83252 0.83851 0.85331 0.86254 0.86761 0.87056 0.87808 0.89097 0.90988 0.92300 0.93476 0.93691 0.93951 0.95992 0.96888 0.97465 0.98201 0.99102 1.00548 1.01092 1.01421 1.01922 1.03080 1.04251 1.05082 1.06817 1.07182 1.08067 1.08867 1.09226 1.10404 1.12485 1.13307 1.14458 1.15372 1.16364 1.16702 1.18293 1.18471 1.20446 1.20872 1.22155 1.22945 1.23843 1.24406 1.26638 1.28563 1.29707 1.31442 1.31895 1.32519 1.34254 1.34784 1.37019 1.38686 1.43444 1.45014 1.47120 1.49615 1.49917 1.55475 1.59956 1.63620 1.65713 1.67923 1.85015 22.36762 22.38769 22.42742 22.52236 22.56496 22.59076 22.60386 22.61060 22.61853 22.62117 22.65030 22.65538 22.67155 22.68040 22.69202 22.70019 22.70792 22.72213 22.74621 22.75390 22.75666 22.77548 22.78595 31.51483 41.44796 41.53107 41.58768 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 O O N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.290061 -0.228386 -0.438368 -0.121360 0.347885 -0.180860 -0.113231 -0.095261 0.129646 -0.559944 -0.534899 -0.502950 -0.500410 -0.226025 -0.492449 -0.462245 -0.635786 0.520809 -0.503317 0.274689 -0.746036 -0.534073 -0.569767 0.207585 0.279189 -0.543168 -0.764747 0.251291 0.207611 0.239614 0.224495 0.229452 0.219513 0.225785 0.215167 0.202784 0.228061 0.263488 0.213945 0.222828 0.223428 0.223368 0.206202 0.210593 0.224407 0.213198 0.216738 0.208148 0.254633 0.218467 0.234720 0.259171 0.251131 0.287421 0.244701 0.251116 0.246432 0.365632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.290061 -0.228386 -0.072736 -0.121360 0.347885 0.070431 0.094379 0.144353 0.129646 -0.105997 -0.089600 -0.084999 -0.008861 -0.012079 -0.046193 -0.032675 -0.200786 0.520809 -0.073381 0.274689 -0.064787 -0.040182 -0.318636 0.207585 0.279189 -0.255747 -0.022498 0.00000 2.99962164e-01 -1.44808766e-01 -8.26680291e-01 3.38289739e+02 1.56999091e+01 2.29128045e+02 -2.71600363e+01 -7.70228026e+00 2.25687731e+02 -4.4283 -0.0008 -0.0006 -0.0003 4.6542 14.8386 24.4079 38.9335 51.7324 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 23.8250 38.8925 51.7170 57.6979 69.1785 81.0632 89.8495 94.1858 120.1001 128.1267 139.8280 151.1072 162.9845 174.1970 189.1796 203.0724 209.9308 218.0903 233.0733 252.6057 272.9008 287.5347 307.6156 313.6468 333.2450 341.6206 362.3886 369.8620 384.3218 395.9724 411.6640 415.1354 431.1657 445.5048 451.5208 475.3272 479.4848 500.4917 508.6614 532.1203 567.4176 568.4970 586.3032 598.9818 618.9526 625.6884 649.2898 662.8740 666.9922 677.0217 705.1313 751.4564 764.1428 799.7999 811.8485 819.2114 823.0879 844.2432 850.0570 871.1374 873.2127 893.9571 904.6999 926.5531 931.9606 949.8451 960.3211 971.1847 977.2391 983.1938 986.3559 991.7492 1008.8627 1038.6759 1039.1111 1044.3578 1045.8440 1055.8839 1059.2588 1073.8311 1084.7599 1097.1118 1106.3015 1114.0243 1125.8603 1146.4778 1157.2624 1160.6532 1164.3616 1176.1542 1184.1735 1190.6693 1201.7045 1213.7411 1220.0745 1227.5831 1238.8259 1242.5033 1243.6044 1271.5887 1275.2202 1280.4986 1287.5070 1290.9360 1298.9095 1306.3637 1317.0259 1319.4724 1322.1598 1329.8331 1333.4552 1339.7517 1342.6596 1345.9965 1355.6364 1363.3094 1372.9203 1379.9294 1382.0186 1384.7360 1452.5972 1455.1625 1456.9835 1460.9731 1461.7421 1464.8043 1467.9715 1470.9910 1476.2770 1483.1011 1484.5125 1489.6607 1498.1657 1567.7046 1649.1140 1653.6737 2131.0142 2919.7587 2927.9614 2938.5032 2952.1612 2957.3433 2969.2434 2970.8960 2975.7827 2984.6068 2989.1980 2994.3775 2994.9674 2998.8311 3004.8086 3031.0508 3031.8751 3032.7998 3042.3393 3043.2300 3047.5857 3051.9474 3059.9090 3066.4527 3067.5802 3095.8749 3110.3701 3111.6872 3126.9111 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