Gaussian 09 GINC-KIMIK2123 CBGUSER 000036883 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 346.27299999999974 0 1 AuxInfo=1/0/N:20,21,28,26,25,24,15,11,12,13,16,8,9,10,17,19,5,6,7,14,23,22,18,27,4,3,1,2/E:(8,9,10)(12,13,14)(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:57OO1NCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s14;s15;s3s16;s17s18;s17;s19;s3;s22;s22;s23;s24;s1s2s23;s25s26;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s20;s20;s20;s3;s21;s21;s21;s24;s25;s26;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1931.inp" -scrdir="/scratch/" chk=000036883.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 000036883 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 28 27 57 27 18 22 49 8 9 10 14 8 11 12 29 9 11 13 30 10 12 13 31 32 33 34 35 36 37 38 39 40 41 42 43 15 16 17 44 18 45 19 20 19 21 46 47 48 50 51 52 23 24 25 27 26 53 28 54 28 55 56 1.3602 0.981 1.2335 1.4123 1.407 1.0152 1.5602 1.5578 1.5576 1.4911 1.5382 1.5351 1.535 1.096 1.539 1.5351 1.5374 1.0959 1.5389 1.5349 1.5375 1.0959 1.0988 1.0988 1.0974 1.0986 1.0984 1.0976 1.097 1.0969 1.0968 1.0971 1.097 1.0969 1.395 1.3949 1.3948 1.0831 1.3951 1.0862 1.3949 1.4938 1.395 1.4965 1.0948 1.0951 1.0959 1.0937 1.0954 1.0948 1.3979 1.3979 1.395 1.4575 1.3947 1.0866 1.3949 1.0868 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 18 18 22 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 32 4 4 4 6 6 34 4 4 4 7 7 36 5 5 5 6 6 38 5 5 5 7 7 40 6 6 6 7 7 42 4 4 15 14 14 17 14 14 18 15 15 19 3 3 16 17 17 18 17 17 17 46 46 47 19 19 19 50 50 51 3 3 23 22 22 25 22 22 26 23 23 28 24 24 28 1 1 2 25 25 26 1 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 57 22 49 49 9 10 14 10 14 14 11 12 29 12 29 29 11 13 30 13 30 30 12 13 31 13 31 31 5 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 6 38 39 38 39 39 7 40 41 40 41 41 7 42 43 42 43 43 15 16 16 17 44 44 18 45 45 19 20 20 16 19 19 18 21 21 46 47 48 47 48 48 50 51 52 51 52 52 23 24 24 25 27 27 26 53 53 28 54 54 28 55 55 2 23 23 26 56 56 111.8541 132.5678 113.5596 113.8112 107.0853 107.0797 111.3238 108.4454 111.3376 111.3618 109.216 109.2001 109.6802 109.503 109.6092 109.6173 109.3852 109.2571 109.5916 109.3286 109.6166 109.6469 109.3829 109.2555 109.5894 109.3268 109.6264 109.645 111.6383 111.0477 111.039 107.5051 107.5041 107.9244 111.2114 111.0583 110.1014 108.5132 109.6313 106.1846 111.2148 110.109 110.9941 109.6376 108.5745 106.1708 109.8243 110.0016 110.0734 110.0049 110.0407 106.8531 109.8399 110.0711 109.9965 110.0396 110.0098 106.8404 110.0879 109.9185 110.0039 109.9177 110.0043 106.8556 120.0213 119.994 119.9846 120.0087 123.3913 116.5999 120.0148 119.8081 120.1583 120.0023 118.934 121.0637 119.1601 120.8521 119.9877 120.0018 119.8374 120.1608 110.549 110.9904 111.7301 109.7791 107.202 106.4379 113.1196 111.601 109.9779 104.65 108.4608 108.8142 121.0956 119.3235 119.581 120.2024 121.1376 118.6599 120.2101 121.5999 118.1724 119.9972 121.831 118.1667 120.0034 120.013 119.9829 122.3431 112.3545 125.3024 120.0059 120.0272 119.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 57 22 22 49 49 18 18 49 49 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 11 11 11 12 12 12 29 29 29 8 8 8 12 12 12 29 29 29 8 8 8 11 11 11 29 29 29 11 11 11 13 13 13 30 30 30 9 9 9 13 13 13 30 30 30 9 9 9 11 11 11 30 30 30 12 12 12 13 13 13 31 31 31 10 10 10 13 13 13 31 31 31 10 10 10 12 12 12 31 31 31 4 4 16 16 4 4 15 15 14 14 44 44 14 14 45 45 15 15 20 20 15 15 15 19 19 19 3 3 16 16 17 17 17 18 18 18 3 3 24 24 3 3 23 23 22 22 27 27 22 22 25 25 22 22 53 53 23 23 54 54 24 24 55 55 1 1 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 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 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 18 18 18 18 22 22 22 22 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 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 2 23 16 19 16 19 23 24 23 24 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 7 36 37 7 36 37 7 36 37 15 16 15 16 15 16 4 32 33 4 32 33 4 32 33 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 4 34 35 4 34 35 4 34 35 5 38 39 5 38 39 5 38 39 7 42 43 7 42 43 7 42 43 4 36 37 4 36 37 4 36 37 5 40 41 5 40 41 5 40 41 6 42 43 6 42 43 6 42 43 17 44 17 44 18 45 18 45 19 20 19 20 3 19 3 19 18 21 18 21 46 47 48 46 47 48 17 21 17 21 50 51 52 50 51 52 25 27 25 27 26 53 26 53 28 54 28 54 1 2 1 2 28 55 28 55 26 56 26 56 25 56 25 56 -0.0433 -179.9869 -29.9496 150.0078 146.962 -33.0806 149.9651 -30.0538 -26.9406 153.0406 58.0688 -61.8906 178.021 -58.0808 -178.0402 61.8714 179.9809 60.0215 -60.0669 -58.1272 -179.085 63.5945 57.1131 -63.8446 178.8349 179.9693 59.0116 -58.3089 58.1276 -63.6095 179.1216 -57.1164 -178.8535 63.8776 -179.9579 58.305 -58.9639 0.0017 -179.9903 119.4137 -60.5783 -119.4194 60.5886 -59.8572 62.1655 178.1318 59.8626 -178.1148 -62.1485 -179.9972 -57.9746 57.9917 59.7067 -179.0805 -61.5967 -59.826 61.3868 178.8706 179.8904 -58.8969 58.5869 -59.711 61.5996 179.0634 59.8315 -178.8579 -61.3942 -179.8898 -58.5792 58.8845 60.3925 -177.1671 -61.6025 -59.2508 63.1896 178.7541 -179.4082 -56.9679 58.5967 -60.1292 178.66 61.1939 59.47 -61.7407 -179.2069 179.6869 58.4761 -58.99 60.3071 -178.4722 -61.0769 -59.3711 61.8496 179.2449 -179.5694 -58.3487 59.0466 -60.3845 61.6266 177.2121 59.2543 -178.7346 -63.1492 179.4071 -58.5818 57.0036 60.1282 -61.2013 -178.6542 -59.4667 179.2038 61.7509 -179.686 58.9845 -58.4684 -60.3074 178.4714 61.0763 59.3659 -61.8552 -179.2503 179.5739 58.3527 -59.0424 -179.9848 0.1367 0.0072 -179.8713 179.9799 1.5515 -0.012 -178.4405 -0.0032 -179.9883 179.8834 -0.1017 179.9707 0.0129 -1.6064 178.4358 0.004 179.9863 179.9888 -0.029 110.6755 -127.2583 -8.6258 -69.3094 52.7568 171.3893 -179.9659 0.0519 -0.0088 -179.9911 26.2887 143.9871 -95.1483 -153.7291 -36.0306 84.8339 179.9679 -0.0141 -0.0132 -179.9952 -179.9702 -1.5263 0.0112 178.4552 0.01 179.1697 179.9924 -0.8479 149.9272 -30.0144 -30.055 150.0034 -0.006 179.6936 -178.5025 1.197 -0.0046 179.8802 -179.1948 0.6901 0.0026 -179.8823 -179.697 0.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 21595 LenP2D= 66005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.43D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00319 0.00915 0.00923 0.00945 0.00962 0.01071 0.01080 0.01098 0.01147 0.01213 0.01594 0.01628 0.01659 0.01777 0.01873 0.02016 0.02051 0.02113 0.02136 0.02147 0.02151 0.02154 0.02157 0.02159 0.02160 0.02185 0.02210 0.02269 0.02515 0.02683 0.02765 0.02825 0.03902 0.04138 0.04140 0.04456 0.04521 0.04601 0.04640 0.04642 0.04648 0.04710 0.04730 0.04844 0.04990 0.05140 0.05268 0.05434 0.06128 0.06233 0.06268 0.06431 0.07073 0.07127 0.07175 0.07199 0.07214 0.07233 0.07734 0.07736 0.07756 0.07783 0.07861 0.08004 0.08049 0.08089 0.08725 0.08748 0.09010 0.09137 0.09731 0.09986 0.14826 0.14868 0.14965 0.15696 0.15933 0.15970 0.15996 0.15998 0.16000 0.16000 0.16008 0.16015 0.16040 0.16062 0.16090 0.16197 0.21926 0.22648 0.23030 0.23194 0.23569 0.23860 0.24480 0.24511 0.24739 0.24796 0.24944 0.24993 0.25024 0.25050 0.25109 0.25307 0.25599 0.26090 0.26140 0.26481 0.28343 0.28413 0.28508 0.28848 0.29561 0.32023 0.32805 0.33096 0.33813 0.33819 0.33845 0.33869 0.33984 0.33997 0.34011 0.34015 0.34020 0.34030 0.34036 0.34082 0.34104 0.34136 0.34143 0.34149 0.34173 0.34220 0.34262 0.34314 0.34500 0.34514 0.35200 0.35250 0.35271 0.35300 0.35546 0.36168 0.37311 0.39317 0.40209 0.42302 0.42813 0.42970 0.44337 0.45327 0.45533 0.45993 0.46343 0.46447 0.46511 0.46690 0.47633 0.49003 0.50077 0.51448 0.76911 0.85458 RFO step: Lambda=-3.18830210D-08. 1 2 0.00103765 0.00000100 0.00000087 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.64995 1.87916 2.40953 2.69893 2.62352 1.95731 2.94522 2.96179 2.96214 2.91184 2.93252 2.93280 2.93285 2.09437 2.93187 2.93228 2.93450 2.09428 2.93309 2.93318 2.93435 2.09460 2.09545 2.09576 2.09265 2.09486 2.09535 2.09448 2.09494 2.09529 2.09542 2.09513 2.09505 2.09559 2.67639 2.67531 2.68009 2.06749 2.67407 2.06842 2.68745 2.87512 2.70093 2.87144 2.09209 2.09068 2.08475 2.08076 2.08852 2.09563 2.74143 2.70673 2.69424 2.76730 2.64790 2.06489 2.64693 2.06638 2.68871 2.07165 2.06753 1.88408 2.24427 2.05396 1.98309 1.88091 1.88179 1.96629 1.88813 1.91806 1.92635 1.91385 1.91264 1.90116 1.91075 1.91300 1.91239 1.90971 1.91173 1.90370 1.91098 1.91450 1.91316 1.91123 1.91186 1.90331 1.91005 1.91391 1.91343 1.93932 1.91642 1.91715 1.90774 1.90867 1.87332 1.93765 1.91847 1.90371 1.91428 1.92381 1.86450 1.93599 1.90497 1.91577 1.92445 1.91480 1.86656 1.90611 1.92166 1.92091 1.92349 1.91998 1.87158 1.90627 1.92189 1.92235 1.92089 1.92116 1.87118 1.91023 1.92181 1.92031 1.92024 1.92066 1.87034 2.14545 2.08784 2.04952 2.13425 2.09137 2.05750 2.11733 2.09509 2.06989 2.09334 2.07602 2.11381 2.11616 2.05482 2.10990 2.06176 2.13211 2.08930 1.95288 1.95190 1.93363 1.86684 1.87550 1.87919 1.95076 1.93851 1.95232 1.88599 1.86896 1.86310 2.09198 2.13656 2.05406 2.09154 2.09964 2.09191 2.11135 2.07993 2.09134 2.11811 2.05657 2.10847 2.11678 2.07624 2.09011 2.08196 1.99673 2.20449 2.07394 2.10485 2.10428 0.00547 -3.13258 -0.68383 2.53011 2.38767 -0.68157 2.95752 -0.22170 -0.11634 2.98763 1.01609 -1.09656 3.13039 -1.01831 -3.13096 1.09599 3.13497 1.02232 -1.03391 -1.01994 -3.14108 1.10329 1.01033 -1.11082 3.13355 3.11460 0.99345 -1.04537 1.01907 -1.10473 3.13796 -1.01062 -3.13442 1.10828 -3.10971 1.04967 -0.99082 -0.00965 -3.12116 2.08798 -1.02354 -2.11419 1.05749 -1.04810 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-0.00108 -0.00102 -0.00102 0.00017 0.00005 0.00015 0.00003 -0.00290 -0.00292 -0.00303 -0.00278 -0.00279 -0.00290 0.00004 0.00014 0.00024 0.00034 -0.00001 -0.00012 -0.00021 -0.00032 -0.00009 -0.00009 -0.00019 -0.00019 0.00002 0.00007 0.00012 0.00017 0.00003 -0.00002 0.00014 0.00009 -0.00010 -0.00004 -0.00009 -0.00004 0.00013 0.00007 0.00018 0.00013 2.64960 1.87916 2.40965 2.69877 2.62357 1.95736 2.94521 2.96182 2.96213 2.91187 2.93252 2.93281 2.93285 2.09437 2.93187 2.93227 2.93451 2.09429 2.93311 2.93318 2.93435 2.09461 2.09545 2.09577 2.09265 2.09487 2.09535 2.09448 2.09494 2.09529 2.09542 2.09514 2.09505 2.09560 2.67639 2.67529 2.68008 2.06749 2.67412 2.06842 2.68745 2.87515 2.70096 2.87147 2.09210 2.09066 2.08476 2.08073 2.08856 2.09563 2.74145 2.70671 2.69423 2.76740 2.64791 2.06488 2.64695 2.06637 2.68869 2.07165 2.06752 1.88431 2.24442 2.05399 1.98295 1.88090 1.88179 1.96625 1.88813 1.91806 1.92640 1.91385 1.91264 1.90115 1.91076 1.91299 1.91239 1.90971 1.91175 1.90371 1.91097 1.91449 1.91317 1.91123 1.91186 1.90331 1.91005 1.91391 1.91344 1.93932 1.91641 1.91713 1.90775 1.90869 1.87331 1.93765 1.91846 1.90370 1.91429 1.92382 1.86450 1.93600 1.90499 1.91577 1.92444 1.91478 1.86656 1.90610 1.92167 1.92091 1.92348 1.91998 1.87159 1.90626 1.92190 1.92235 1.92089 1.92115 1.87118 1.91023 1.92182 1.92031 1.92024 1.92066 1.87034 2.14541 2.08786 2.04954 2.13424 2.09136 2.05753 2.11735 2.09506 2.06989 2.09333 2.07596 2.11389 2.11635 2.05468 2.10984 2.06180 2.13225 2.08911 1.95283 1.95199 1.93360 1.86687 1.87549 1.87916 1.95080 1.93848 1.95235 1.88597 1.86901 1.86302 2.09192 2.13664 2.05403 2.09155 2.09970 2.09184 2.11136 2.07995 2.09130 2.11812 2.05658 2.10846 2.11679 2.07621 2.09012 2.08196 1.99688 2.20434 2.07391 2.10485 2.10430 0.00535 -3.13265 -0.68279 2.53114 2.38914 -0.68011 2.95762 -0.22181 -0.11665 2.98710 1.01609 -1.09657 3.13041 -1.01831 -3.13096 1.09601 3.13494 1.02228 -1.03393 -1.01995 -3.14109 1.10328 1.01031 -1.11084 3.13354 3.11464 0.99349 -1.04531 1.01907 -1.10474 3.13795 -1.01061 -3.13441 1.10827 -3.10974 1.04965 -0.99086 -0.00981 -3.12123 2.08777 -1.02365 -2.11436 1.05741 -1.04811 1.06963 3.11581 1.04966 -3.11579 -1.06960 -3.14155 -1.02381 1.02237 1.04336 -3.12561 -1.06606 -1.05555 1.05866 3.11822 3.12955 -1.03942 1.02013 -1.04345 1.06781 3.12787 1.05621 -3.11573 -1.05566 -3.12853 -1.01728 1.04279 1.05197 -3.10763 -1.05945 -1.04295 1.08063 3.12881 -3.13689 -1.01331 1.03487 -1.04566 3.12441 1.06432 1.04974 -1.06337 -3.12346 -3.13336 1.03671 -1.02338 1.04709 -3.12316 -1.06541 -1.04706 1.06587 3.12363 3.13523 -1.03502 1.02273 -1.04999 1.06237 3.11373 1.04480 -3.12602 -1.07466 3.13890 -1.03192 1.01944 1.04538 -1.06649 -3.12521 -1.05053 3.12079 1.06207 3.13317 1.02130 -1.03742 -1.04847 3.12082 1.06382 1.04705 -1.06684 -3.12385 -3.13636 1.03293 -1.02407 -3.10590 0.02365 0.00614 3.13569 3.12709 0.03134 0.01404 -3.08171 -0.01876 3.12690 3.13466 -0.00288 -3.08873 -0.02176 0.00766 3.07463 0.01092 -3.13655 -3.13483 0.00090 2.05226 -2.13679 -0.04022 -1.08522 1.00892 3.10549 3.07833 -0.05755 0.00879 -3.12708 0.28325 2.39104 -1.81248 -2.86430 -0.75651 1.32315 3.13930 0.01228 0.03378 -3.09324 -3.12937 -0.02425 -0.02484 3.08029 -0.01435 3.13513 3.11273 -0.02097 -3.07762 0.06786 0.07855 -3.05915 -0.00407 3.12601 -3.10896 0.02112 -0.01488 -3.14008 3.11859 -0.00661 0.02438 -3.13361 -3.10561 0.01959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000007 0.006671 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.065369e-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 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 28 27 57 27 18 22 49 8 9 10 14 8 11 12 29 9 11 13 30 10 12 13 31 32 33 34 35 36 37 38 39 40 41 42 43 15 16 17 44 18 45 19 20 19 21 46 47 48 50 51 52 23 24 25 27 26 53 28 54 28 55 56 1.4023 0.9944 1.2751 1.4282 1.3883 1.0358 1.5585 1.5673 1.5675 1.5409 1.5518 1.552 1.552 1.1083 1.5515 1.5517 1.5529 1.1082 1.5521 1.5522 1.5528 1.1084 1.1089 1.109 1.1074 1.1086 1.1088 1.1084 1.1086 1.1088 1.1088 1.1087 1.1087 1.1089 1.4163 1.4157 1.4182 1.0941 1.4151 1.0946 1.4221 1.5214 1.4293 1.5195 1.1071 1.1063 1.1032 1.1011 1.1052 1.109 1.4507 1.4323 1.4257 1.4644 1.4012 1.0927 1.4007 1.0935 1.4228 1.0963 1.0941 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 18 18 22 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 4 4 4 5 5 32 4 4 4 6 6 34 4 4 4 7 7 36 5 5 5 6 6 38 5 5 5 7 7 40 6 6 6 7 7 42 4 4 15 14 14 17 14 14 18 15 15 19 3 3 16 17 17 18 17 17 17 46 46 47 19 19 19 50 50 51 3 3 23 22 22 25 22 22 26 23 23 28 24 24 28 1 1 2 25 25 26 1 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 57 22 49 49 9 10 14 10 14 14 11 12 29 12 29 29 11 13 30 13 30 30 12 13 31 13 31 31 5 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 6 38 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108.059 107.0834 106.7479 119.8615 122.4161 117.6889 119.8363 120.3007 119.8578 120.9712 119.1712 119.8249 121.3589 117.833 120.8065 121.2826 118.9599 119.7542 119.2875 114.4044 126.3078 118.8278 120.5989 120.5666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 57 57 22 22 49 49 18 18 49 49 9 9 9 10 10 10 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 9 9 9 14 14 14 8 8 9 9 10 10 11 11 11 12 12 12 29 29 29 8 8 8 12 12 12 29 29 29 8 8 8 11 11 11 29 29 29 11 11 11 13 13 13 30 30 30 9 9 9 13 13 13 30 30 30 9 9 9 11 11 11 30 30 30 12 12 12 13 13 13 31 31 31 10 10 10 13 13 13 31 31 31 10 10 10 12 12 12 31 31 31 4 4 16 16 4 4 15 15 14 14 44 44 14 14 45 45 15 15 20 20 15 15 15 19 19 19 3 3 16 16 17 17 17 18 18 18 3 3 24 24 3 3 23 23 22 22 27 27 22 22 25 25 22 22 53 53 23 23 54 54 24 24 55 1 1 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 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 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 27 27 18 18 18 18 22 22 22 22 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 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 2 23 16 19 16 19 23 24 23 24 5 32 33 5 32 33 5 32 33 6 34 35 6 34 35 6 34 35 7 36 37 7 36 37 7 36 37 15 16 15 16 15 16 4 32 33 4 32 33 4 32 33 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 4 34 35 4 34 35 4 34 35 5 38 39 5 38 39 5 38 39 7 42 43 7 42 43 7 42 43 4 36 37 4 36 37 4 36 37 5 40 41 5 40 41 5 40 41 6 42 43 6 42 43 6 42 43 17 44 17 44 18 45 18 45 19 20 19 20 3 19 3 19 18 21 18 21 46 47 48 46 47 48 17 21 17 21 50 51 52 50 51 52 25 27 25 27 26 53 26 53 28 54 28 54 1 2 1 2 28 55 28 55 26 56 26 56 25 56 25 0.3134 -179.4836 -39.1808 144.9646 136.8036 -39.051 169.4534 -12.7027 -6.6657 171.1783 58.2176 -62.8283 179.3582 -58.3449 -179.3908 62.7957 179.6206 58.5747 -59.2388 -58.438 -179.9709 63.2137 57.8874 -63.6455 179.5391 178.4532 56.9204 -59.895 58.3885 -63.2962 179.7921 -57.9041 -179.5888 63.4995 -178.1734 60.1419 -56.7697 -0.5527 -178.8292 119.6322 -58.6443 -121.1339 60.5896 -60.0519 61.2859 178.5228 60.1405 -178.5216 -61.2847 -179.9978 -58.6599 58.577 59.7796 -179.0842 -61.0812 -60.4785 60.6577 178.6607 179.3104 -59.5534 58.4495 -59.7843 61.1815 179.2143 60.5162 -178.518 -60.4853 -179.2514 -58.2856 59.7471 60.2724 -178.0544 -60.7031 -59.7581 61.9151 179.2664 -179.731 -58.0578 59.2935 -59.9112 179.0163 60.9821 60.1457 -60.9268 -178.961 -179.5279 59.3995 -58.6347 59.9946 -178.9434 -61.0431 -59.9916 61.0704 178.9707 179.6353 -59.3026 58.5977 -60.1605 60.8681 178.4032 59.8627 -179.1088 -61.5736 179.8453 -59.1261 58.409 59.8956 -61.1051 -179.0614 -60.1911 178.8082 60.8519 179.5176 58.5168 -59.4394 -60.0737 178.8096 60.9516 59.991 -61.1257 -178.9837 -179.701 59.1823 -58.6757 -177.9628 1.3493 0.3493 179.6613 179.1691 1.7901 0.799 -176.58 -1.0701 179.1598 179.6051 -0.165 -176.9599 -1.2357 0.456 176.1801 0.6264 -179.7169 -179.6085 0.0481 117.6509 -122.3677 -2.2431 -62.1164 57.865 177.9896 176.3652 -3.3002 0.495 -179.1704 16.3955 137.1639 -103.6742 -163.9531 -43.1847 75.9772 179.8662 0.6956 1.9216 -177.249 -179.2994 -1.3826 -1.411 176.5058 -0.8172 179.6353 178.3572 -1.1903 -176.3356 3.8842 4.494 -175.2862 -0.235 179.1083 -178.1383 1.205 -0.8469 -179.9106 178.6872 -0.3765 1.3892 -179.5468 -177.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:20,21,28,26,25,24,15,11,12,13,16,8,9,10,17,19,5,6,7,14,23,22,18,27,4,3,1,2/E:(8,9,10)(12,13,14)(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:57OO1NCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s14;s15;s3s16;s17s18;s17;s19;s3;s22;s22;s23;s24;s1s2s23;s25s26;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s20;s20;s20;s3;s21;s21;s21;s24;s25;s26;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2743815 0.1057537 0.0868560 -9.93146 -9.91722 -9.90921 -9.90903 -9.90143 -9.89859 -9.89739 -9.89384 -9.89285 -9.88811 -9.88407 -9.88302 -9.88286 -9.88258 -9.87996 -9.87871 -9.87585 -9.87396 -9.87378 -9.87347 -9.87316 -9.87284 -9.87222 -1.03497 -0.94689 -0.86923 -0.79725 -0.78863 -0.77001 -0.72279 -0.71220 -0.69819 -0.68905 -0.68861 -0.67656 -0.66516 -0.62656 -0.61427 -0.60389 -0.59257 -0.59162 -0.56969 -0.55489 -0.53800 -0.52406 -0.51564 -0.50959 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1.31029 1.35021 1.36355 1.39799 1.40202 1.41467 1.43529 1.48445 1.49760 1.50901 1.53780 1.57335 1.58533 1.61059 1.71915 22.28549 22.36534 22.49744 22.51913 22.57914 22.58840 22.59919 22.61007 22.61990 22.62955 22.64351 22.66747 22.67690 22.68227 22.69583 22.69676 22.70281 22.71642 22.71762 22.72729 22.76064 22.78331 22.80716 22.83579 22.89442 31.57321 41.45374 41.55580 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 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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 1 -0.4892 -0.0705 0.9321 1.0550 -151.1862 -154.3711 -167.2978 -0.2572 4.1112 0.3000 6.4322 3.2472 -9.6794 -0.2572 4.1112 0.3000 -136.7244 -7.3681 0.3974 -38.1582 -4.1630 -61.4044 -24.0364 15.9739 15.1172 -2.5915 -10830.9602 -4040.4315 -1248.0579 -4.7465 501.9145 -133.3474 39.4793 51.1692 14.6572 -2497.4167 -2030.6723 -885.0071 6.8758 -32.7655 -42.7023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:20,21,28,26,25,24,15,11,12,13,16,8,9,10,17,19,5,6,7,14,23,22,18,27,4,3,1,2/E:(8,9,10)(12,13,14)(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:57OO1NCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s14;s15;s3s16;s17s18;s17;s19;s3;s22;s22;s23;s24;s1s2s23;s25s26;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s20;s20;s20;s3;s21;s21;s21;s24;s25;s26;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2770011 0.1006725 0.0821645 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= 330 330 330 330 330 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 21419 LenP2D= 65300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.01D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 329 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1173.11632726313 -1173.32921169213 -0.212884429000 -1173.57444595327 -0.245234261140 -1171.82422255982 1.750223393452 -1173.50009092099 -1.675868361177 -1173.71642580664 -0.216334885647 -1173.71939142863 -0.002965621994 -1173.72008348878 -0.000692060150 -1173.72021073446 -0.000127245675 -1173.72021624821 -0.000005513748 -1173.72073670471 -0.000520456504 -1173.72073743736 -0.000000732654 -1173.72073732649 0.000000110871 -1173.72073817689 -0.000000850399 -1173.72073824048 -0.000000063583 -1173.72073824336 -0.000000002886 -1173.72073824379 -0.000000000428 -1173.72073824371 0.000000000082 -1173.72073824370 0.000000000008 -1173.72073824 19 1.169379309320e+03 -7.975461549543e+03 3.010639329115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 4160749568 MDV= 2519225455 LenX= 2519225455 LenY= 2519110770 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92465379e-01 -2.77185710e-02 3.66699850e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028954114 0.013196339 0.004633472 0.012619272 -0.031320270 -0.027831092 -0.018719881 -0.010799573 0.000511250 0.022733709 0.009110823 -0.002258778 -0.004041413 0.002862287 -0.000760144 0.000014668 -0.001991590 0.002921407 -0.000130815 -0.002328317 -0.002854941 0.005707376 0.005112750 -0.000723380 -0.000239780 0.002425221 -0.001596647 -0.000180745 0.002978853 0.001141200 0.003415431 0.001085041 -0.002121572 0.003708337 0.001561076 0.001815685 0.000608923 0.003339820 -0.000491361 0.006901537 0.002917950 0.001052926 -0.003067398 -0.008442840 0.001480681 0.004380152 0.005701869 -0.000822680 0.007463316 -0.003039357 -0.002801835 -0.006825454 0.028679547 0.006298425 -0.012681961 -0.017394607 0.005558479 0.003927436 -0.006330064 -0.001899456 -0.007416509 -0.001826799 0.005292767 0.036206107 -0.025474101 -0.002767975 -0.017576756 0.001936197 -0.006752844 0.009967609 0.011683583 0.015021787 -0.006354619 0.015365261 0.008978913 0.007282961 -0.001304708 0.005641919 0.008558769 0.010294782 0.012619590 -0.009217157 0.014326253 -0.001275141 0.005967464 -0.004890090 0.000678699 -0.001066437 0.003204421 -0.006968850 -0.000877973 0.005080154 0.005850448 -0.002953042 -0.004967122 -0.003717407 -0.002841523 -0.003731851 0.005095174 -0.007258431 0.002047568 0.001285937 -0.000179525 -0.006054917 -0.003159296 0.000092445 -0.005070304 0.005064642 -0.007340781 0.001864821 -0.001878497 0.006212252 0.004751752 -0.001060539 0.000215007 -0.005361058 -0.005695308 0.000453057 -0.003575136 0.007081830 0.006110277 0.004949505 -0.000481129 0.005885168 0.005030434 -0.000731962 -0.006670754 0.004151965 -0.000546170 0.006025966 0.002048336 -0.000476201 -0.002093228 0.004910441 -0.000870822 -0.003643956 -0.006452319 0.005627965 -0.004973971 -0.006491350 -0.000903564 0.005489477 0.000495932 0.000326730 -0.002521058 -0.001772407 -0.008259193 0.003614732 -0.005455646 -0.000504012 -0.006889362 0.004547661 0.000586922 -0.006278497 -0.005136972 -0.006032309 0.003698639 -0.005563988 -0.000621028 -0.004383438 -0.003507901 -0.004143460 0.002919090 0.002546422 0.005296398 -0.002359961 0.005573338 0.000916720 -0.002440639 -0.005497113 -0.009772371 0.036206107 0.008232935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.75568332178 -1173.75570202587 -0.000018704087 -1173.75570155222 0.000000473643 -1173.75570214152 -0.000000589300 -1173.75570215048 -0.000000008958 -1173.75570215771 -0.000000007225 -1173.75570215799 -0.000000000281 -1173.75570215799 -0.000000000006 -1173.75570215804 -0.000000000042 -1173.75570216 9 1.167654171435e+03 -7.901642342387e+03 2.974604699782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 4160749568 MDV= 2519225455 LenX= 2519225455 LenY= 2519110770 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.084998 -0.040829 -0.027802 -0.007711 0.004903 0.041739 0.067884 0.080876 0.089460 0.092468 0.103075 0.108000 0.108588 0.110168 0.111694 0.114784 0.118050 0.120890 0.123945 0.127530 0.130351 0.134179 0.138003 0.142363 0.144171 0.145463 0.150957 0.155804 0.158043 0.164676 0.168111 0.170535 0.171654 0.175526 0.178165 0.186040 0.189899 0.193587 0.196345 0.199218 0.203935 0.206637 0.208376 0.211483 0.212751 0.214036 0.220191 0.223063 0.229468 0.234585 0.236397 0.238922 0.241025 0.246473 0.251924 0.261235 0.262849 0.268309 0.270910 0.273451 0.279593 0.281460 0.284147 0.290885 0.296158 0.297010 0.300001 0.306325 0.307861 0.316286 0.317880 0.321536 0.323099 0.337257 0.339355 0.345119 0.349497 0.357200 0.359276 0.362169 0.365504 0.372249 0.378884 0.380459 0.386905 0.388934 0.393116 0.398379 0.402396 0.406284 0.406964 0.413802 0.415778 0.418423 0.426684 0.433667 0.438501 0.441631 0.444665 0.446828 0.457981 0.466278 0.469115 0.472407 0.472919 0.476805 0.486474 0.494698 0.497067 0.500874 0.507886 0.509833 0.514743 0.521020 0.526243 0.534861 0.540405 0.543293 0.558736 0.570980 0.577496 0.583760 0.587603 0.605639 0.612007 0.620131 0.626223 0.635713 0.640663 0.655701 0.668217 0.673620 0.688732 0.693888 0.704204 0.710684 0.718633 0.721884 0.731159 0.733246 0.750467 0.767947 0.772307 0.802675 0.818703 0.822217 0.833363 0.840678 0.844081 0.877074 0.886297 0.892274 0.904279 0.923467 0.935499 0.946287 0.951499 0.953392 0.960881 0.967941 0.977417 0.997067 1.003360 1.016899 1.031596 1.041355 1.051325 1.056089 1.062916 1.064583 1.069354 1.079875 1.101152 1.105635 1.110888 1.129188 1.138723 1.142105 1.148731 1.160816 1.170091 1.173468 1.179232 1.189915 1.204925 1.206707 1.216608 1.229212 1.235505 1.245981 1.266494 1.278519 1.287566 1.300082 1.310676 1.340106 1.346405 1.382508 1.387678 1.395487 1.422681 1.474413 1.488473 1.506002 1.524932 1.559348 1.574701 1.640890 1.733227 22.285116 22.359723 22.491853 22.508752 22.572556 22.588269 22.594677 22.601659 22.609207 22.614994 22.636774 22.649274 22.670618 22.672862 22.685032 22.686230 22.691511 22.695105 22.705418 22.713236 22.736477 22.760174 22.776358 22.794777 22.851223 31.564646 41.468219 41.550954 29.116231 29.117321 22.044267 15.956738 15.956307 15.955110 15.953331 15.955847 15.954528 15.958288 15.954949 15.954322 15.954183 15.953800 15.955641 15.958545 15.958834 15.952185 15.958795 15.952833 15.955772 15.955577 15.956671 15.956358 15.956593 15.957399 15.957506 15.957445 2.489477 2.800047 1.881397 1.346953 1.439926 1.518406 1.445906 1.623424 1.598441 1.401866 1.394879 1.449535 1.643984 1.518040 1.554257 1.645648 1.421554 1.434896 1.493656 1.622744 1.492341 1.429155 1.306428 1.425177 1.445297 1.409489 1.011739 1.474029 1.514858 1.474638 1.788130 1.258162 1.368874 1.385017 1.437154 0.998614 1.007302 1.188153 1.236345 1.169825 1.447863 1.188456 1.165325 1.034003 1.139529 1.110363 1.489184 1.347996 1.538626 1.181005 1.093893 1.158542 1.209442 1.709492 1.390683 1.121625 1.412936 1.380101 1.274969 1.320355 1.279459 1.318030 1.884086 1.351246 1.687430 1.528695 1.662796 1.886277 1.301557 1.362074 1.334255 1.269353 1.526301 1.843068 1.436691 1.461080 1.653731 1.856407 1.587633 1.101092 1.252139 1.233119 1.454366 1.223927 1.054889 1.152369 1.264269 1.321048 1.149859 1.504900 1.207850 1.189075 1.277392 1.368009 1.076943 1.209320 1.105130 1.592115 1.134930 1.337244 1.577186 1.473475 1.380858 1.392731 1.290819 1.372952 1.310966 1.503827 1.191745 1.337822 1.739703 1.337023 1.392268 1.343904 1.154650 1.260760 1.222289 1.550488 1.593824 1.402365 1.652891 1.498150 1.595060 1.543270 1.318518 1.263237 1.631966 1.518685 1.367298 1.483114 1.628183 1.417450 1.544345 1.500256 1.402961 1.325977 1.586345 1.398364 1.328503 1.468645 1.417763 1.385728 1.312277 1.444187 1.473551 1.534859 1.682202 1.874795 1.771718 1.601693 1.930004 1.789812 1.868027 1.940868 1.918102 1.949568 1.991939 2.095853 2.060048 1.732571 1.836425 1.781551 1.879033 1.877270 2.087819 1.862092 2.004989 2.136177 2.082460 2.074824 2.208838 2.104292 2.003319 2.195153 2.200679 2.323528 2.139938 2.146384 2.259236 2.409124 1.971393 2.141034 1.849552 2.190429 2.038551 2.151508 2.117009 2.121411 2.121946 2.143151 2.246884 2.020344 2.209412 2.202266 2.125163 2.191831 2.553050 2.536785 2.354391 3.104205 2.586979 2.829238 2.527280 2.173431 1.978343 2.256669 2.193502 2.319207 1.848336 2.414642 2.139960 1.648072 1.727059 2.077433 2.383991 2.398336 2.302486 2.390293 1.956502 2.983689 2.302305 2.839542 2.822410 2.434106 2.529762 2.815644 2.871761 2.777254 2.936129 3.023200 3.074103 2.842089 2.945020 2.950729 2.734539 2.903266 2.896255 2.955310 2.973157 3.116647 3.090271 2.676053 2.947338 3.029795 2.888334 2.767466 2.872268 2.901278 2.895105 2.710328 2.782694 2.762757 2.674637 2.876762 2.791832 2.913338 2.951323 2.885464 2.787695 2.999787 2.796390 2.967918 2.752706 2.948983 2.879541 2.772579 2.772449 2.851858 2.838704 2.797038 2.852074 2.850672 2.926241 2.839460 3.014525 3.002463 3.112498 3.227897 3.858029 3.313963 4.701036 5.222075 57.411058 57.412503 57.403636 57.421166 57.401611 57.411141 57.412405 57.417470 57.416438 57.412639 57.396275 57.394900 57.396466 57.396354 57.398745 57.397058 57.396425 57.361654 57.388976 57.390651 57.400496 57.402821 57.381659 57.403293 57.388270 80.070824 105.852509 105.840889 1.167654171435D+03 PT14793.500S Thu May 4 11:43:52 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13228 0.85945 0.95062 0.87091 1.05569 1.23677 1.18628 0.25647 0.46405 0.39659 1.13247 0.85921 0.96981 0.85770 1.24464 1.05409 1.10096 0.40811 0.30449 0.32178 1.15900 0.83122 0.80681 0.76885 0.97919 0.99252 1.17812 0.18470 0.19361 0.43471 1.17428 0.81375 0.71755 0.56736 0.87346 0.87322 0.86038 -0.03338 -0.04719 -0.06220 1.17428 0.81406 0.71769 0.59367 0.89727 0.87559 0.86073 0.12454 0.05333 0.01799 1.17428 0.81411 0.71985 0.58239 0.86062 0.87014 0.90150 0.01668 0.04286 0.12086 1.17428 0.81411 0.71995 0.58203 0.86023 0.88403 0.88778 0.01690 0.08081 0.08307 1.17426 0.81406 0.71848 0.67780 0.86517 0.88919 0.91929 0.08969 0.16868 0.24460 1.17428 0.81408 0.72058 0.66476 0.89754 0.89697 0.87566 0.15857 0.19374 0.15517 1.17428 0.81407 0.72063 0.66479 0.89677 0.88108 0.89132 0.16105 0.14950 0.19919 1.17426 0.81417 0.72209 0.63143 0.88926 0.90190 0.88600 0.13948 0.17125 0.13793 1.17426 0.81417 0.72210 0.63101 0.88897 0.89078 0.89741 0.14018 0.13446 0.17388 1.17426 0.81417 0.72163 0.63752 0.92244 0.88851 0.86506 0.22726 0.16325 0.05039 1.17432 0.81368 0.75355 0.41286 0.92699 0.92926 0.76703 -0.22858 -0.34012 0.20328 1.17428 0.81381 0.74525 0.58078 0.94046 0.92530 0.79446 0.18776 0.29294 0.27284 1.17422 0.81385 0.74400 0.54597 0.92521 0.93879 0.80907 0.20220 0.26601 0.24791 1.17433 0.81377 0.75327 0.38198 0.93510 0.90795 0.76957 -0.26885 -0.07540 0.20596 1.17430 0.81380 0.75932 0.33021 0.83864 0.94744 0.82182 -0.00792 -0.14860 0.17629 1.17424 0.81380 0.74599 0.40660 0.91802 0.90673 0.81594 -0.02136 -0.05594 0.20262 1.17414 0.81424 0.72406 0.72126 0.93658 0.89416 0.92575 0.28007 0.17146 0.22785 1.17412 0.81426 0.72052 0.72275 0.91046 0.92315 0.92711 0.20381 0.22485 0.24820 1.17434 0.81389 0.76623 0.31101 0.88064 0.83242 0.88151 0.00965 0.01070 0.00659 1.17416 0.81388 0.74951 0.40477 0.91123 0.90796 0.86331 0.02753 -0.01720 0.07248 1.17429 0.81405 0.75155 0.50776 0.89524 0.90185 0.85701 0.21424 0.10040 0.16992 1.17437 0.81397 0.75629 0.54178 0.87761 0.89249 0.85500 0.17888 0.06661 0.15169 1.17440 0.81408 0.75868 0.51792 0.86172 0.89413 0.86062 0.08899 0.07857 0.17998 1.17452 0.81377 0.80485 0.21222 0.81028 0.81528 0.86461 0.09107 0.17993 0.16114 1.17433 0.81415 0.75124 0.51378 0.86788 0.91192 0.86004 0.09151 0.17374 0.09813 0.52423 0.27472 0.52394 0.27191 0.52408 0.27381 0.51969 0.27233 0.51984 0.27415 0.52102 0.26584 0.51874 0.25951 0.51911 0.26136 0.52103 0.26839 0.52026 0.27868 0.52011 0.27945 0.52023 0.28032 0.52020 0.27845 0.52011 0.27762 0.52013 0.28318 0.52513 0.20451 0.52054 0.20881 0.51345 0.25438 0.51399 0.25425 0.51653 0.24676 0.49868 0.16912 0.51579 0.23303 0.51406 0.25516 0.51255 0.23841 0.51708 0.20661 0.51624 0.21889 0.52034 0.24340 0.51991 0.24446 0.47773 0.14025 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.409103 -0.253260 -0.528734 0.262780 -0.129146 -0.103301 -0.103197 -0.561211 -0.551343 -0.552677 -0.467758 -0.467215 -0.464481 0.587719 -0.727856 -0.667233 0.402328 0.294716 0.093373 -0.869573 -0.869244 0.313010 0.092374 -0.386298 -0.308680 -0.229090 0.072337 -0.256735 0.201056 0.204152 0.202113 0.207987 0.206003 0.213142 0.221748 0.219527 0.210580 0.201063 0.200433 0.199458 0.201351 0.202265 0.196694 0.270358 0.270647 0.232168 0.231763 0.236712 0.332195 0.251176 0.230786 0.249047 0.276303 0.264874 0.236255 0.235626 0.382021 0.00000 -9.93989 -9.92358 -9.91525 -9.91206 -9.90810 -9.90801 -9.90669 -9.90536 -9.90287 -9.90225 -9.89277 -9.89269 -9.89239 -9.89183 -9.88865 -9.88859 -9.88737 -9.88395 -9.88303 -9.88227 -9.88200 -9.88186 -9.88152 -1.01366 -0.93080 -0.86938 -0.78934 -0.78068 -0.76341 -0.71788 -0.70474 -0.69236 -0.68717 -0.68682 -0.67558 -0.66056 -0.62645 -0.60723 -0.59900 -0.59313 -0.59254 -0.56592 -0.54736 -0.53461 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2.2115801,2.5049134,-4.7164934,-0.7669104,2.2376403,1.1093429 C01 [X(C25H29N1O2)] 0.4088117 0.0218761 0.1917864 @ 0.000076949 -0.000057186 0.000038780 0.000012686 -0.000049072 -0.000000720 0.000021810 -0.000001295 0.000007432 0.000007787 -0.000003711 -0.000007013 -0.000002835 -0.000007361 -0.000012718 -0.000001211 -0.000011369 -0.000012874 0.000005413 -0.000003766 -0.000012770 -0.000005475 -0.000005412 -0.000007840 0.000000913 -0.000005577 -0.000010141 0.000006337 0.000001356 -0.000002270 -0.000001483 -0.000011829 -0.000015566 0.000003674 -0.000005500 -0.000013254 0.000005405 -0.000005268 -0.000013951 -0.000012555 0.000003282 0.000002522 -0.000010406 -0.000012687 0.000013216 0.000019735 -0.000004903 0.000003505 0.000005318 0.000009931 0.000013354 -0.000028303 0.000010809 0.000006469 -0.000001585 0.000002385 0.000003010 -0.000004923 -0.000004745 0.000000784 -0.000009593 0.000002149 0.000018994 0.000016283 0.000006460 0.000009385 0.000015425 0.000002046 0.000019781 0.000003405 0.000010157 0.000002979 0.000002258 0.000010367 0.000003840 0.000004890 0.000012551 -0.000004006 -0.000117406 0.000121961 -0.000001396 0.000010527 0.000014402 0.000011202 0.000000027 -0.000010409 -0.000012438 -0.000001267 -0.000012637 -0.000014737 0.000010784 -0.000001205 -0.000013770 -0.000007681 -0.000009770 -0.000003788 -0.000000561 -0.000004678 -0.000004718 0.000002192 -0.000006012 -0.000006218 -0.000005635 -0.000010128 -0.000006005 0.000006290 0.000002203 -0.000005758 0.000006407 -0.000001180 -0.000007775 -0.000002136 -0.000013456 -0.000017052 -0.000006159 -0.000014463 -0.000012367 0.000005943 -0.000003418 -0.000012530 0.000005906 -0.000007463 -0.000018847 0.000005207 -0.000009060 -0.000018350 0.000004529 -0.000005747 -0.000013621 -0.000000319 0.000000447 0.000000721 -0.000002375 -0.000001943 -0.000003009 -0.000002357 0.000006406 0.000019876 -0.000012693 -0.000000298 0.000020612 -0.000007564 -0.000000894 0.000004881 -0.000017909 -0.000000417 0.000008810 -0.000007048 0.000009497 0.000014660 -0.000003195 0.000010682 0.000015250 -0.000012924 0.000009344 0.000017156 0.000002996 0.000006756 0.000005825 0.000005823 0.000010530 0.000009883 0.000012454 0.000009211 0.000000957 0.000012204 0.000014015 -0.000000726 -0.000013984 0.000015912 0.000012342 346.27299999999974 AuxInfo=1/0/N:20,21,28,26,25,24,15,11,12,13,16,8,9,10,17,19,5,6,7,14,23,22,18,27,4,3,1,2/E:(8,9,10)(12,13,14)(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:57OO1NCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s14;s15;s3s16;s17s18;s17;s19;s3;s22;s22;s23;s24;s1s2s23;s25s26;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s20;s20;s20;s3;s21;s21;s21;s24;s25;s26;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036883 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C25H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.27299999999974 0 1 AuxInfo=1/0/N:20,21,28,26,25,24,15,11,12,13,16,8,9,10,17,19,5,6,7,14,23,22,18,27,4,3,1,2/E:(8,9,10)(12,13,14)(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:57OO1NCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s14;s15;s3s16;s17s18;s17;s19;s3;s22;s22;s23;s24;s1s2s23;s25s26;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s20;s20;s20;s3;s21;s21;s21;s24;s25;s26;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5711.inp" -scrdir="/scratch/" chk=000036883-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 000036883 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000543 0.000088 0.066110 0.022852 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.831013e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2585.6277782745 338 788 338 101 101 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 57 57 57 1.00e+00 60 F C25H29NO2 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 0 346.27299999999974 AuxInfo=1/0/N:20,21,28,26,25,24,15,11,12,13,16,8,9,10,17,19,5,6,7,14,23,22,18,27,4,3,1,2/E:(8,9,10)(12,13,14)(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,28.1/rA:57OO1NCCCCCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s14;s15;s3s16;s17s18;s17;s19;s3;s22;s22;s23;s24;s1s2s23;s25s26;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s20;s20;s20;s3;s21;s21;s21;s24;s25;s26;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2770011 0.1006725 0.0821645 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= 25651 NPrTT= 129961 LenC2= 21419 LenP2D= 65300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.01D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 329 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1173.19821276524 -1173.39484529655 -0.196632531311 -1173.62540539356 -0.230560097011 -1172.19567416312 1.429731230442 -1173.58176815870 -1.386093995574 -1173.75280052395 -0.171032365256 -1173.75433172618 -0.001531202225 -1173.75498591646 -0.000654190284 -1173.75507822072 -0.000092304260 -1173.75509339926 -0.000015178543 -1173.75583483751 -0.000741438246 -1173.75586578346 -0.000030945950 -1173.75585989233 0.000005891125 -1173.75586621328 -0.000006320945 -1173.75586651220 -0.000000298921 -1173.75586652101 -0.000000008812 -1173.75586652206 -0.000000001044 -1173.75586652204 0.000000000020 -1173.75586652220 -0.000000000167 -1173.75586652 19 1.167653355143e+03 -7.901641471525e+03 2.974604471585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523184 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= 710000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 7.39D+02 1.74D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.93D+02 2.56D+00. 171 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 7.73D-01 7.43D-02. 171 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 3.39D-04 1.60D-03. 101 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 5.74D-08 1.74D-05. 9 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 4.64D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.33D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 797 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.130 25.770 319.901 -22.498 17.020 197.945 614.767 67.156 612.843 -68.814 54.526 362.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13761.700S Thu May 4 20:32:02 2017 -18.80775 -18.76512 -14.01931 -10.03577 -9.96455 -9.93990 -9.92357 -9.91525 -9.91207 -9.90811 -9.90802 -9.90670 -9.90537 -9.90288 -9.90226 -9.89278 -9.89270 -9.89239 -9.89184 -9.88866 -9.88859 -9.88738 -9.88396 -9.88304 -9.88228 -9.88201 -9.88187 -9.88152 -1.01365 -0.93079 -0.86938 -0.78935 -0.78069 -0.76342 -0.71788 -0.70474 -0.69237 -0.68717 -0.68683 -0.67558 -0.66056 -0.62646 -0.60723 -0.59900 -0.59313 -0.59253 -0.56592 -0.54736 -0.53461 -0.52324 -0.51630 -0.51018 -0.49473 -0.47703 -0.46416 -0.46194 -0.44728 -0.42757 -0.42362 -0.41818 -0.40471 -0.39882 -0.39677 -0.39536 -0.39327 -0.39107 -0.38783 -0.38231 -0.37532 -0.36140 -0.36063 -0.35512 -0.35353 -0.35304 -0.34627 -0.34333 -0.34220 -0.33846 -0.33742 -0.33498 -0.33114 -0.32580 -0.31355 -0.30893 -0.29959 -0.29806 -0.28503 -0.28061 -0.27797 -0.27762 -0.27491 -0.27412 -0.26929 -0.24258 -0.23846 -0.23601 -0.23449 -0.23339 -0.22038 -0.19978 -0.17166 -0.08500 -0.04083 -0.02781 -0.00771 0.00490 0.04174 0.06788 0.08088 0.08946 0.09246 0.10307 0.10799 0.10858 0.11016 0.11169 0.11478 0.11804 0.12088 0.12394 0.12752 0.13035 0.13417 0.13800 0.14236 0.14417 0.14546 0.15096 0.15580 0.15804 0.16468 0.16812 0.17053 0.17165 0.17552 0.17816 0.18604 0.18990 0.19359 0.19634 0.19922 0.20394 0.20663 0.20837 0.21148 0.21274 0.21403 0.22019 0.22306 0.22947 0.23459 0.23640 0.23892 0.24102 0.24647 0.25192 0.26124 0.26285 0.26831 0.27092 0.27345 0.27959 0.28146 0.28415 0.29088 0.29616 0.29700 0.30000 0.30632 0.30786 0.31629 0.31787 0.32152 0.32309 0.33725 0.33935 0.34512 0.34947 0.35720 0.35928 0.36218 0.36551 0.37224 0.37889 0.38046 0.38691 0.38893 0.39312 0.39838 0.40237 0.40626 0.40695 0.41380 0.41574 0.41842 0.42669 0.43366 0.43849 0.44161 0.44466 0.44683 0.45797 0.46627 0.46912 0.47241 0.47292 0.47680 0.48647 0.49470 0.49705 0.50088 0.50789 0.50983 0.51474 0.52101 0.52624 0.53485 0.54040 0.54327 0.55872 0.57098 0.57750 0.58375 0.58760 0.60564 0.61202 0.62013 0.62622 0.63571 0.64065 0.65571 0.66821 0.67364 0.68874 0.69387 0.70418 0.71068 0.71860 0.72182 0.73114 0.73324 0.75048 0.76795 0.77231 0.80265 0.81870 0.82220 0.83337 0.84061 0.84407 0.87708 0.88628 0.89225 0.90427 0.92346 0.93548 0.94626 0.95147 0.95340 0.96087 0.96793 0.97741 0.99707 1.00336 1.01691 1.03160 1.04134 1.05132 1.05607 1.06291 1.06458 1.06934 1.07987 1.10114 1.10563 1.11089 1.12919 1.13872 1.14210 1.14873 1.16081 1.17010 1.17346 1.17923 1.18989 1.20492 1.20671 1.21661 1.22921 1.23549 1.24597 1.26649 1.27852 1.28755 1.30008 1.31066 1.34011 1.34640 1.38251 1.38767 1.39549 1.42268 1.47441 1.48847 1.50600 1.52494 1.55935 1.57471 1.64089 1.73323 22.28511 22.35972 22.49185 22.50875 22.57255 22.58827 22.59467 22.60165 22.60920 22.61499 22.63677 22.64927 22.67061 22.67286 22.68503 22.68623 22.69151 22.69510 22.70541 22.71323 22.73647 22.76017 22.77635 22.79477 22.85122 31.56465 41.46822 41.55096 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438286 -0.327321 -0.522527 0.230998 -0.112097 -0.097228 -0.097884 -0.541940 -0.526339 -0.527222 -0.454376 -0.452926 -0.451495 0.557037 -0.715162 -0.634264 0.393679 0.254401 0.092297 -0.858343 -0.847548 0.324181 0.042618 -0.370638 -0.301931 -0.220096 0.138385 -0.263133 0.194197 0.197343 0.195501 0.202041 0.200129 0.207552 0.214397 0.213581 0.204828 0.195605 0.194534 0.194254 0.195321 0.196383 0.191438 0.256711 0.271997 0.229029 0.231366 0.233516 0.381495 0.242412 0.246022 0.245632 0.276709 0.272564 0.227222 0.232110 0.383272 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.055014 -0.327321 -0.141032 0.230998 0.082099 0.100116 0.097618 -0.139770 -0.104390 -0.108814 -0.064237 -0.063351 -0.063675 0.557037 -0.458451 -0.362267 0.393679 0.254401 0.092297 -0.164432 -0.113482 0.324181 0.042618 -0.093930 -0.029367 0.007126 0.138385 -0.031023 0.00000 4.11279409e-01 -5.29954992e-03 -1.87557413e-01 3.69129841e+02 2.57701573e+01 3.19901113e+02 -2.24977228e+01 1.70199653e+01 1.97945026e+02 -0.0006 -0.0006 -0.0003 3.0548 8.1932 12.4250 22.0096 30.7077 40.6823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8923 30.1612 40.1709 51.4597 74.1202 88.4367 104.0163 112.7445 135.6195 141.6284 165.6338 185.1733 200.7372 220.1718 229.9465 249.1929 263.4491 287.8288 300.9597 307.2791 327.9551 338.4684 366.1016 378.1528 392.1953 399.9754 401.1741 423.4770 426.0822 431.6057 442.7811 496.6482 509.0215 518.1346 530.7386 550.2422 570.4061 582.2687 596.4151 614.9842 634.1814 641.2276 643.4868 671.0756 681.4618 717.7087 728.9287 742.8412 759.4829 772.2636 780.0103 798.1325 807.8941 812.0302 815.5562 839.9251 863.4761 869.6830 873.6143 876.9788 881.4103 911.2760 924.3382 940.3931 946.1748 950.6552 968.2880 972.0632 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