Gaussian 09 GINC-KIMIK2020 CBGUSER 000036194 EM64L-G09RevD.01 5-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 334.26229999999975 0 1 AuxInfo=1/0/N:27,25,24,23,16,17,18,19,11,12,13,14,8,9,10,15,5,6,7,20,22,21,26,4,3,1,2/E:(5,6)(7,8)(9,10,11)(13,14,15)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,20.3,21.3,22.3,23.3,27.1/rA:54OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s1s2s22;s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s3;s23;s24;s25;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29598.inp" -scrdir="/scratch/" chk=000036194.chk nprocshared=4 mem=7GB #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 000036194 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 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 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 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 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 (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 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 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 27 26 54 26 20 21 49 8 9 10 14 8 11 12 28 9 11 13 29 10 12 13 30 31 32 33 34 35 36 37 38 39 40 41 42 15 43 44 16 17 18 45 19 46 20 47 20 48 22 23 24 26 25 50 27 51 27 52 53 1.3602 0.981 1.2335 1.4104 1.4084 1.0159 1.5471 1.5471 1.5472 1.531 1.5387 1.5378 1.5377 1.0958 1.5387 1.5377 1.5377 1.0956 1.5388 1.5376 1.5378 1.0958 1.0975 1.0944 1.0977 1.0977 1.0943 1.0974 1.0969 1.0969 1.097 1.097 1.0969 1.0968 1.5025 1.0984 1.0985 1.3891 1.3893 1.3948 1.0865 1.3948 1.0865 1.395 1.087 1.395 1.0865 1.3971 1.3971 1.3948 1.4576 1.395 1.0867 1.3949 1.0868 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 20 20 21 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 31 4 4 4 6 6 33 4 4 4 7 7 35 5 5 5 6 6 37 5 5 5 7 7 39 6 6 6 7 7 41 4 4 4 15 15 43 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 22 21 21 24 21 21 25 22 22 27 23 23 27 1 1 2 24 24 25 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 54 21 49 49 9 10 14 10 14 14 11 12 28 12 28 28 11 13 29 13 29 29 12 13 30 13 30 30 5 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 6 37 38 37 38 38 7 39 40 39 40 40 7 41 42 41 42 42 15 43 44 43 44 44 16 17 17 18 45 45 19 46 46 20 47 47 20 48 48 18 19 19 22 23 23 24 26 26 25 50 50 27 51 51 27 52 52 2 22 22 25 53 53 111.8535 132.6326 113.4013 113.9228 108.6284 108.6337 110.3034 108.621 110.3048 110.298 109.2193 109.2169 109.7492 109.2392 109.6782 109.7211 109.2167 109.2204 109.6999 109.2451 109.7207 109.7213 109.2258 109.2056 109.7501 109.2409 109.7224 109.6792 110.4505 110.5469 112.0993 109.6573 106.532 107.4226 110.4522 110.2251 110.2215 109.5964 109.5965 106.6737 110.4476 112.0945 110.5467 106.5327 109.6586 107.4288 110.0533 109.958 109.9699 109.9533 109.9811 106.8741 110.0614 110.0185 109.9322 110.0172 109.9346 106.8245 110.0558 109.9582 109.9828 109.9493 109.9681 106.8755 111.4864 110.4988 110.4925 109.4588 109.457 105.2562 119.601 119.6004 120.7985 119.6037 121.2439 119.1478 119.608 121.2228 119.1608 120.0041 119.3132 120.6826 119.9937 118.3852 121.6022 120.0063 120.0017 119.9919 121.0547 119.2669 119.6783 120.1576 121.1817 118.6607 120.1632 121.6153 118.2045 120.0054 121.833 118.1564 119.9996 120.0206 119.9792 122.3351 112.3544 125.3105 119.9957 120.0256 119.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 21 21 49 49 20 20 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 8 9 9 9 10 10 10 11 11 11 12 12 12 28 28 28 8 8 8 12 12 12 28 28 28 8 8 8 11 11 11 28 28 28 11 11 11 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 9 11 11 11 29 29 29 12 12 12 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 10 12 12 12 30 30 30 4 4 43 43 44 44 14 14 17 17 14 14 16 16 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 3 3 23 23 3 3 22 22 21 21 26 26 21 21 24 24 21 21 50 50 22 22 51 51 23 23 52 52 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 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 20 20 20 20 21 21 21 21 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 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 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 2 22 18 19 18 19 22 23 22 23 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 15 43 44 15 43 44 15 43 44 4 31 32 4 31 32 4 31 32 6 37 38 6 37 38 6 37 38 7 39 40 7 39 40 7 39 40 4 33 34 4 33 34 4 33 34 5 37 38 5 37 38 5 37 38 7 41 42 7 41 42 7 41 42 4 35 36 4 35 36 4 35 36 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 42 16 17 16 17 16 17 18 45 18 45 19 46 19 46 20 47 20 47 20 48 20 48 3 19 3 19 3 18 3 18 24 26 24 26 25 50 25 50 27 51 27 51 1 2 1 2 27 52 27 52 25 53 25 53 24 53 24 53 -0.0428 -179.9769 149.9481 -30.068 -27.4595 152.5244 150.0682 -29.9447 -32.5346 147.4525 58.9902 -62.5558 177.6224 -58.9964 179.4576 59.6358 179.9994 58.4534 -61.3684 -58.9953 179.7478 62.2593 58.9993 -62.2576 -179.746 179.9963 58.7394 -58.749 58.9817 -59.6464 -179.4729 -59.0096 -177.6377 62.5358 179.9892 61.3611 -58.4653 60.0008 -61.9624 -178.0426 -179.9957 58.041 -58.0391 -60.0049 178.0318 61.9517 -59.703 62.3679 178.3241 59.7079 -178.2212 -62.2649 -179.9719 -57.901 58.0552 59.8356 -178.8963 -61.475 -59.5616 61.7066 179.1279 -179.8519 -58.5838 58.8375 -59.8338 61.5585 178.9328 59.5648 -179.0429 -61.6686 179.8288 -58.7789 58.5954 59.7114 -178.6593 -61.9136 -59.7072 61.9221 178.6679 -179.9994 -58.3701 58.3757 -59.8381 178.8909 61.4658 59.5652 -61.7058 -179.131 179.8855 58.6145 -58.8107 59.8382 -178.8969 -61.4661 -59.5628 61.7022 179.1329 -179.8827 -58.6178 58.813 -59.6886 62.2772 178.2418 59.7215 -178.3127 -62.3481 179.9837 -58.0505 57.9141 59.8264 -61.5667 -178.9416 -59.5619 179.0451 61.6701 -179.8289 58.778 -58.597 -59.8422 178.8875 61.4709 59.5585 -61.7117 -179.1284 179.8521 58.5818 -58.8348 -89.946 89.9965 32.6162 -147.4413 147.5009 -32.5566 179.9526 -0.8264 0.0108 179.2318 -179.9435 1.1185 -0.0017 -178.9397 -0.0141 179.8905 -179.2515 0.6531 -0.004 -178.4467 178.9559 0.5133 179.9924 0.0084 0.0891 -179.8949 -179.9833 0.0007 -1.5919 178.392 179.9771 -0.021 -0.0099 179.9919 -179.9716 -1.4962 0.0157 178.4911 0.0065 179.162 -179.9953 -0.8398 149.9305 -30.0012 -30.0677 150.0006 -0.018 179.6966 -178.5448 1.1699 -0.0087 179.889 -179.195 0.7027 0.0145 -179.8833 -179.7003 0.4019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 18849 LenP2D= 58234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.46D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.00732 0.00831 0.00938 0.00944 0.01014 0.01077 0.01085 0.01117 0.01131 0.01632 0.01677 0.01836 0.01972 0.01995 0.02061 0.02118 0.02151 0.02155 0.02156 0.02159 0.02162 0.02168 0.02181 0.02199 0.02204 0.02207 0.02230 0.02433 0.02744 0.02774 0.02814 0.03888 0.04104 0.04131 0.04234 0.04275 0.04363 0.04402 0.04620 0.04637 0.04646 0.04710 0.04830 0.04851 0.04953 0.05162 0.05236 0.05423 0.05618 0.06086 0.06252 0.06341 0.06445 0.07184 0.07241 0.07747 0.07752 0.07754 0.07780 0.07838 0.07930 0.07960 0.07981 0.08713 0.08753 0.08897 0.09116 0.09526 0.09749 0.09943 0.13371 0.14750 0.14841 0.15450 0.15659 0.15904 0.15991 0.15998 0.16000 0.16006 0.16010 0.16028 0.16054 0.21638 0.21945 0.22493 0.22658 0.22931 0.23832 0.24154 0.24535 0.24590 0.24747 0.24841 0.24980 0.25050 0.25237 0.25347 0.25667 0.26140 0.26233 0.26420 0.28179 0.28416 0.28493 0.28879 0.29225 0.31271 0.33349 0.33806 0.33889 0.33894 0.33941 0.33952 0.33965 0.33980 0.34013 0.34026 0.34027 0.34030 0.34044 0.34089 0.34150 0.34161 0.34200 0.34384 0.34625 0.35166 0.35179 0.35194 0.35219 0.35243 0.35272 0.35329 0.35966 0.36519 0.39269 0.42222 0.42445 0.43049 0.43278 0.44203 0.45199 0.45760 0.46011 0.46376 0.46439 0.46571 0.47175 0.48269 0.49550 0.51134 0.51275 0.75457 0.85465 RFO step: Lambda=-9.62787865D-08. 1 2 0.00065284 0.00000016 0.00000008 0.00000006 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 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 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 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0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00008 -0.00002 0.00004 0.00004 0.00003 -0.00014 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00010 -0.00010 -0.00001 0.00002 -0.00001 -0.00010 0.00000 0.00012 -0.00003 -0.00003 0.00000 0.00006 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00007 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00007 -0.00004 0.00003 0.00002 0.00006 -0.00001 -0.00003 -0.00003 0.00006 -0.00005 0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00005 0.00009 -0.00002 -0.00004 0.00008 0.00009 -0.00010 0.00001 -0.00004 0.00000 0.00004 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00004 -0.00002 0.00005 -0.00003 -0.00013 0.00001 0.00012 0.00002 0.00003 -0.00005 0.00030 0.00057 -0.00025 -0.00002 -0.00045 -0.00022 -0.00017 -0.00025 0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00004 0.00012 0.00010 0.00007 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00007 0.00007 0.00007 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00015 -0.00012 -0.00014 -0.00024 -0.00020 -0.00019 -0.00020 -0.00016 -0.00015 -0.00014 -0.00010 -0.00008 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00005 0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00005 0.00005 0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00026 -0.00011 -0.00033 -0.00008 -0.00029 -0.00015 -0.00008 0.00006 0.00013 0.00020 0.00005 -0.00001 -0.00016 -0.00005 0.00008 -0.00012 0.00002 -0.00005 -0.00026 0.00009 -0.00012 0.00020 -0.00001 0.00007 -0.00014 -0.00016 0.00007 0.00005 0.00027 -0.00021 -0.00016 -0.00014 -0.00009 0.00018 0.00019 0.00011 0.00012 0.00003 0.00013 -0.00002 0.00007 0.00031 0.00061 0.00037 0.00067 0.00003 0.00007 0.00002 0.00005 0.00011 0.00013 0.00002 0.00003 -0.00015 -0.00016 -0.00018 -0.00020 2.64799 1.87912 2.40868 2.68721 2.62665 1.95934 2.94186 2.94727 2.94323 2.95991 2.93505 2.93443 2.93524 2.09447 2.93328 2.93433 2.93480 2.09444 2.93428 2.93422 2.93343 2.09459 2.09885 2.09336 2.09769 2.09791 2.09277 2.09857 2.09503 2.09567 2.09518 2.09518 2.09524 2.09577 2.87414 2.09632 2.09643 2.68347 2.68276 2.66239 2.07226 2.66378 2.07301 2.68566 2.07176 2.68570 2.06747 2.74075 2.70533 2.69326 2.76905 2.64907 2.06409 2.64746 2.06625 2.68711 2.07158 2.06743 1.88581 2.25048 2.04901 1.98324 1.89041 1.89554 1.94835 1.88907 1.89254 1.94627 1.91207 1.90878 1.90710 1.91005 1.91323 1.91256 1.90797 1.90970 1.90834 1.90956 1.91406 1.91415 1.90799 1.91239 1.90738 1.91020 1.91273 1.91309 1.93026 1.91113 1.91764 1.91721 1.91740 1.86922 1.93498 1.91179 1.91251 1.91820 1.91757 1.86758 1.93155 1.91743 1.91089 1.91625 1.91756 1.86913 1.90987 1.92111 1.92001 1.92102 1.92020 1.87141 1.91035 1.92023 1.92005 1.92031 1.92091 1.87173 1.90955 1.92029 1.92092 1.92178 1.92070 1.87037 2.02782 1.87521 1.87380 1.91138 1.90707 1.86132 2.12176 2.11604 2.04535 2.12165 2.08195 2.07959 2.12898 2.07904 2.07494 2.10502 2.09741 2.08075 2.09729 2.08811 2.09670 2.05968 2.15371 2.06739 2.08867 2.14025 2.05365 2.09186 2.10058 2.09064 2.11172 2.08297 2.08777 2.11828 2.05673 2.10815 2.11659 2.07594 2.09059 2.08365 1.99609 2.20344 2.07358 2.10508 2.10440 0.00463 -3.13248 2.59413 -0.62317 -0.58241 2.48348 2.98043 -0.20000 -0.12729 2.97546 1.02436 -1.09078 -3.13918 -1.02356 -3.13869 1.09610 3.10675 0.99162 -1.05678 -1.02648 3.13685 1.09305 1.02558 -1.09428 -3.13807 3.13949 1.01964 -1.02416 1.02401 -1.09491 3.14025 -1.02476 3.13950 1.09148 -3.10505 1.05921 -0.98881 1.09657 -1.05023 -3.04657 -3.10547 1.03091 -0.96543 -1.02724 3.10914 1.11280 -1.04784 1.06369 3.11555 1.04559 -3.12607 -1.07420 3.13906 -1.03260 1.01926 1.04440 -3.12557 -1.06712 -1.04826 1.06496 3.12342 3.13693 -1.03303 1.02542 -1.04737 1.06474 3.12308 1.04730 -3.12377 -1.06543 -3.13748 -1.02537 1.03297 1.04567 -3.12143 -1.07088 -1.04522 1.07086 3.12141 3.14123 -1.02587 1.02468 -1.04111 3.12880 1.07029 1.04986 -1.06341 -3.12192 -3.13316 1.03675 -1.02176 1.03952 -3.13022 -1.07299 -1.05039 1.06305 3.12029 3.13269 -1.03705 1.02018 -1.04507 1.07454 3.12582 1.04825 -3.11532 -1.06404 -3.13845 -1.01883 1.03245 1.04655 -1.06551 -3.12442 -1.04812 3.12301 1.06410 3.13663 1.02457 -1.03434 -1.04244 3.12820 1.07020 1.04953 -1.06301 -3.12101 -3.13544 1.03521 -1.02280 -1.56741 1.58240 0.56038 -2.57299 2.59327 -0.54010 3.11856 -0.02085 -0.03094 3.11283 -3.13004 0.03520 0.01943 -3.09851 0.01085 -3.12698 -3.13291 0.01244 0.01229 -3.07936 3.13028 0.03864 3.09114 0.02143 -0.05417 -3.12389 -3.09824 -0.03267 -0.00685 3.05872 3.14037 0.01456 0.03571 -3.09010 -3.13122 -0.03050 -0.02773 3.07299 -0.01383 3.13536 3.11207 -0.02192 -3.08530 0.06113 0.07206 -3.06469 -0.00266 3.12671 -3.10327 0.02610 -0.01695 -3.14145 3.11682 -0.00768 0.02549 -3.13319 -3.10378 0.02072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000013 0.003046 0.000653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.702658e-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 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 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 27 26 54 26 20 21 49 8 9 10 14 8 11 12 28 9 11 13 29 10 12 13 30 31 32 33 34 35 36 37 38 39 40 41 42 15 43 44 16 17 18 45 19 46 20 47 20 48 22 23 24 26 25 50 27 51 27 52 53 1.4011 0.9944 1.2747 1.422 1.39 1.0368 1.5568 1.5596 1.5575 1.5663 1.5532 1.5528 1.5533 1.1084 1.5522 1.5528 1.553 1.1083 1.5528 1.5527 1.5523 1.1084 1.1107 1.1078 1.1101 1.1102 1.1075 1.1105 1.1086 1.109 1.1087 1.1087 1.1088 1.109 1.5209 1.1093 1.1094 1.42 1.4197 1.4089 1.0966 1.4096 1.097 1.4212 1.0963 1.4213 1.0941 1.4503 1.4316 1.4252 1.4654 1.4018 1.0923 1.401 1.0934 1.422 1.0962 1.094 -DE/DX = 0.0002|-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 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 26 20 20 21 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 31 4 4 4 6 6 33 4 4 4 7 7 35 5 5 5 6 6 37 5 5 5 7 7 39 6 6 6 7 7 41 4 4 4 15 15 43 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 22 21 21 24 21 21 25 22 22 27 23 23 27 1 1 2 24 24 25 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 54 21 49 49 9 10 14 10 14 14 11 12 28 12 28 28 11 13 29 13 29 29 12 13 30 13 30 30 5 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 6 37 38 37 38 38 7 39 40 39 40 40 7 41 42 41 42 42 15 43 44 43 44 44 16 17 17 18 45 45 19 46 46 20 47 47 20 48 48 18 19 19 22 23 23 24 26 26 25 50 50 27 51 51 27 52 52 2 22 22 25 53 53 108.0559 128.9369 117.4054 113.6316 108.3116 108.6069 111.6377 108.2355 108.4275 111.5145 109.5552 109.3648 109.2649 109.439 109.6212 109.5819 109.3172 109.4179 109.3381 109.4107 109.6688 109.6739 109.32 109.5718 109.2825 109.4469 109.5923 109.6134 110.5943 109.4987 109.8711 109.8484 109.8629 107.0983 110.8674 109.5383 109.5789 109.904 109.8675 107.0038 110.6697 109.8585 109.4862 109.7958 109.8677 107.0931 109.4264 110.071 110.0089 110.0663 110.0191 107.2252 109.4547 110.0208 110.0114 110.0257 110.0606 107.2431 109.409 110.0246 110.0601 110.1094 110.0485 107.1651 116.1895 107.4437 107.3593 109.5127 109.2638 106.6461 121.5694 121.2424 117.1865 121.5641 119.2843 119.1514 121.9831 119.1197 118.8835 120.61 120.1709 119.2188 120.1681 119.6424 120.1269 118.0124 123.4006 118.4485 119.6663 122.633 117.6651 119.8572 120.3547 119.782 120.9919 119.3438 119.6232 121.3668 117.8416 120.7902 121.273 118.9396 119.7836 119.3917 114.367 126.2408 118.8061 120.6106 120.576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 21 21 49 49 20 20 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 8 9 9 9 10 10 10 11 11 11 12 12 12 28 28 28 8 8 8 12 12 12 28 28 28 8 8 8 11 11 11 28 28 28 11 11 11 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 9 11 11 11 29 29 29 12 12 12 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 10 12 12 12 30 30 30 4 4 43 43 44 44 14 14 17 17 14 14 16 16 15 15 45 45 15 15 46 46 16 16 47 47 17 17 48 48 3 3 23 23 3 3 22 22 21 21 26 26 21 21 24 24 21 21 50 50 22 22 51 51 23 23 52 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 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 26 26 20 20 20 20 21 21 21 21 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 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 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 2 22 18 19 18 19 22 23 22 23 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 15 43 44 15 43 44 15 43 44 4 31 32 4 31 32 4 31 32 6 37 38 6 37 38 6 37 38 7 39 40 7 39 40 7 39 40 4 33 34 4 33 34 4 33 34 5 37 38 5 37 38 5 37 38 7 41 42 7 41 42 7 41 42 4 35 36 4 35 36 4 35 36 5 39 40 5 39 40 5 39 40 6 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-61.4788 -60.183 60.9078 178.7791 179.4874 -59.4218 58.4495 -59.8777 61.5662 179.0967 60.0614 -178.4947 -60.9641 -179.8187 -58.3748 59.1557 59.9634 -61.0476 -179.0154 -60.0525 178.9365 60.9688 179.7138 58.7028 -59.2649 -59.728 179.2327 61.3169 60.1335 -60.9058 -178.8216 -179.6456 59.315 -58.6007 -89.804 90.6797 32.1142 -147.4021 148.5878 -30.9284 178.6886 -1.1901 -1.7763 178.345 -179.3493 2.0141 1.114 -177.5226 0.625 -179.1672 -179.4962 0.7117 0.707 -176.4189 179.3467 2.2208 177.0982 1.2285 -3.1077 -178.9774 -177.5073 -1.8755 -0.3954 175.2364 179.9422 0.8433 2.0544 -177.0444 -179.4158 -1.758 -1.5953 176.0625 -0.794 179.6358 178.3101 -1.2601 -176.7928 3.4673 4.1077 -175.6323 -0.1542 179.1437 -177.8056 1.4923 -0.9779 -179.9992 178.5797 -0.4417 1.4688 -179.5095 -177.8232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.26229999999975 AuxInfo=1/0/N:27,25,24,23,16,17,18,19,11,12,13,14,8,9,10,15,5,6,7,20,22,21,26,4,3,1,2/E:(5,6)(7,8)(9,10,11)(13,14,15)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,20.3,21.3,22.3,23.3,27.1/rA:54OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s1s2s22;s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s3;s23;s24;s25;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5090704 0.0754220 0.0703810 -9.94012 -9.91879 -9.91069 -9.91065 -9.90376 -9.90054 -9.89567 -9.89469 -9.89276 -9.89191 -9.89146 -9.89110 -9.88437 -9.88333 -9.88321 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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 1 0.0109 1.1093 -0.9347 1.4506 -144.0038 -155.8793 -158.3990 2.0949 -4.2223 8.2332 8.7569 -3.1186 -5.6383 2.0949 -4.2223 8.2332 225.9437 20.7546 5.6911 43.4327 -35.8543 -11.6565 12.9130 -13.7609 -14.5855 28.9982 -15509.9009 -2103.0730 -896.3633 -364.1666 -56.1775 121.7205 42.4462 -30.4595 -0.1379 -2946.7351 -3021.5334 -520.3527 155.4285 -21.4397 -44.1571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,24,23,16,17,18,19,11,12,13,14,8,9,10,15,5,6,7,20,22,21,26,4,3,1,2/E:(5,6)(7,8)(9,10,11)(13,14,15)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,20.3,21.3,22.3,23.3,27.1/rA:54OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s1s2s22;s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s3;s23;s24;s25;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5008338 0.0696767 0.0656658 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= 303 304 304 305 305 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 18481 LenP2D= 56968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.10D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 302 302 303 303 303 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.89579610341 -1134.09243921094 -0.196643107533 -1134.32057077361 -0.228131562666 -1132.63209348003 1.688477293580 -1134.25142884487 -1.619335364842 -1134.45800516957 -0.206576324706 -1134.46109290620 -0.003087736623 -1134.46171407517 -0.000621168977 -1134.46185457749 -0.000140502312 -1134.46186016743 -0.000005589939 -1134.46185121105 0.000008956376 -1134.46186691745 -0.000015706406 -1134.46186228258 0.000004634878 -1134.46186748945 -0.000005206874 -1134.46186770142 -0.000000211972 -1134.46186770365 -0.000000002227 -1134.46186770378 -0.000000000127 -1134.46186770387 -0.000000000089 -1134.46186770383 0.000000000032 -1134.46186770 19 1.130242554887e+03 -7.417857112168e+03 2.764649661003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. 4.27046550e-03 4.36415246e-01 -3.67748820e-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 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 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 0.028439934 0.011402588 -0.010851862 -0.013522748 -0.039837737 0.005358860 0.010468474 -0.007242062 -0.016946706 -0.001265357 0.002443635 -0.001419978 -0.004514664 -0.001121850 0.003962518 0.002304981 0.000314045 -0.000636711 -0.004929187 -0.003558910 0.000402909 -0.004436594 0.007536787 -0.004222732 -0.000242237 0.001671269 -0.001206787 -0.004695449 0.007304667 -0.004338289 -0.002902651 0.000576984 -0.002110341 0.000606343 0.002166898 -0.001703010 -0.002327152 0.002625238 0.000716705 0.003590754 -0.005675410 0.003194757 -0.026781755 -0.012118570 0.011615932 0.011789391 -0.005923069 -0.008039174 0.013165911 0.005415376 0.003960160 -0.001699300 -0.010040823 -0.012875711 -0.003816780 0.009930917 0.016398992 0.021874251 0.020327834 -0.001407163 -0.039356069 -0.017318589 0.006336939 0.018014292 -0.003870558 -0.004362494 -0.008515480 0.019302047 0.003602086 0.008835403 0.016556097 0.000208626 -0.008402828 0.004004106 -0.000022150 -0.008117587 0.014328036 0.003253265 0.013592039 0.008432638 0.004114948 0.000846526 -0.000309696 -0.007751044 -0.007409605 -0.001784179 0.002250913 0.002282887 0.006931397 0.002880739 -0.001496648 -0.007731692 -0.001430240 0.008934266 -0.001478925 0.001764353 0.000803210 0.000046266 0.007922170 -0.000695628 -0.007348655 -0.002839383 0.008664851 -0.003236012 -0.000914590 -0.000141554 -0.001425684 0.007769078 -0.005217861 0.005185011 -0.002977907 -0.002145311 -0.007106726 -0.002848394 0.007433190 0.001573794 -0.002161012 -0.004677836 0.005291619 -0.002983114 -0.005206126 0.005328119 -0.002803535 -0.000679812 0.000180844 0.007932725 -0.004444274 -0.004818007 -0.004308383 -0.002782023 0.002814149 0.006759145 -0.004545872 -0.003343542 -0.001704960 -0.003698613 0.000670876 0.004726109 0.004306249 -0.001274941 -0.005539359 0.006374107 0.002444549 0.000931162 0.003979239 -0.007914644 0.002486805 -0.005220596 -0.003984059 -0.000910321 0.003674586 -0.005584509 -0.001916539 -0.003196936 0.005754308 -0.000179341 0.003997298 0.004481207 0.001433431 0.003106347 -0.010992452 0.001427907 0.039837737 0.008622383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.49805685649 -1134.49807370606 -0.000016849573 -1134.49807351542 0.000000190637 -1134.49807376304 -0.000000247613 -1134.49807376902 -0.000000005980 -1134.49807377266 -0.000000003643 -1134.49807377297 -0.000000000307 -1134.49807377294 0.000000000033 -1134.49807377298 -0.000000000047 -1134.49807377 9 1.128598196376e+03 -7.317078316651e+03 2.715073608673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.117804 0.118172 0.119265 0.124425 0.130280 0.132489 0.133312 0.134676 0.136544 0.140360 0.147624 0.151011 0.155479 0.157673 0.163989 0.167854 0.170646 0.172591 0.174061 0.182983 0.188078 0.192847 0.194583 0.199831 0.202585 0.205386 0.208260 0.210103 0.212544 0.215055 0.224218 0.225928 0.229653 0.232402 0.233189 0.241911 0.246732 0.251677 0.256379 0.267530 0.271009 0.273287 0.275607 0.276984 0.278465 0.286950 0.292413 0.295881 0.299468 0.300638 0.307604 0.310426 0.316504 0.325948 0.333688 0.335463 0.339429 0.345132 0.353630 0.358902 0.359247 0.362519 0.365333 0.367304 0.371780 0.380791 0.383460 0.387416 0.391249 0.393158 0.395934 0.400297 0.406193 0.411801 0.414394 0.416538 0.420487 0.426366 0.430742 0.433434 0.441521 0.452393 0.458361 0.460711 0.467306 0.470570 0.473863 0.475078 0.477649 0.495470 0.496422 0.509288 0.514108 0.517028 0.523173 0.530066 0.536882 0.541769 0.546576 0.553504 0.565920 0.574141 0.583189 0.592216 0.599801 0.611853 0.618008 0.619891 0.631542 0.639801 0.645553 0.656910 0.662018 0.683240 0.690940 0.703291 0.704511 0.713436 0.717835 0.728107 0.735869 0.748756 0.756526 0.771200 0.792458 0.816932 0.822090 0.828642 0.836556 0.838558 0.864396 0.880744 0.896705 0.909349 0.916018 0.928572 0.937017 0.941858 0.948650 0.954048 0.955335 0.976472 0.980082 1.005435 1.016146 1.025630 1.041723 1.042653 1.051648 1.057145 1.060077 1.065689 1.069073 1.074647 1.093028 1.121294 1.136573 1.143917 1.152555 1.168104 1.174955 1.191309 1.196664 1.207856 1.210941 1.215507 1.227625 1.251484 1.256109 1.276154 1.288560 1.303081 1.308052 1.339471 1.372352 1.385247 1.406591 1.431657 1.467589 1.485725 1.515411 1.522453 1.526084 1.542104 1.617102 1.720769 22.272962 22.353887 22.466555 22.487737 22.552162 22.569453 22.577185 22.590002 22.603026 22.606625 22.607731 22.648256 22.671061 22.686260 22.688272 22.688541 22.690405 22.704686 22.710108 22.715113 22.723953 22.736554 22.772046 22.796266 31.553832 41.464813 41.544746 29.116210 29.117363 22.044349 15.956841 15.956380 15.956946 15.953425 15.955863 15.954555 15.955162 15.954271 15.954097 15.954293 15.955628 15.954352 15.954676 15.959704 15.958877 15.955832 15.958814 15.958926 15.956723 15.957451 15.957532 15.957453 15.956496 15.956581 2.490147 2.798528 1.894205 1.419984 1.361488 1.525665 1.460418 1.619851 1.574044 1.400423 1.406295 1.599606 1.653851 1.610715 1.636527 1.411986 1.427687 1.503532 1.509804 1.643529 1.488204 1.313465 1.316647 1.293587 1.295553 1.502511 1.527121 0.992866 1.984264 1.400659 1.321344 1.352193 1.434653 1.391923 1.032784 1.181907 1.005108 1.104268 1.366805 1.511538 1.210620 1.167520 1.234478 1.121951 1.354827 1.797209 1.117483 1.097271 1.133848 1.737081 1.156481 1.185224 1.349747 1.444141 1.315739 1.360785 1.325407 1.319503 1.255383 2.176245 1.282602 1.388397 1.524294 2.204526 1.290684 1.330150 1.374345 1.153311 1.354868 1.540489 1.842331 1.443145 1.383014 1.660085 1.860912 1.589248 1.173990 1.238903 1.320755 1.298855 1.527488 1.043391 1.029868 1.696301 1.509056 1.152537 1.208714 1.097059 1.316387 1.208102 1.157920 1.264899 1.416777 1.376298 1.206484 1.417773 1.522390 1.713868 1.485740 1.417468 1.407776 1.461057 1.290482 1.321605 1.692529 1.435920 1.320898 1.271939 1.391104 1.256758 1.447785 1.315217 1.189280 1.289037 1.516461 1.518041 1.355825 1.423187 1.543200 1.761687 1.478665 1.476349 1.495144 1.328048 1.524364 1.483260 1.527475 1.527985 1.451957 1.615053 1.325733 1.321553 1.295906 1.392232 1.314287 1.330170 1.588823 1.333304 1.849841 1.791269 1.632760 1.578020 1.688175 1.701065 1.555848 1.737874 2.064002 1.846867 1.854276 1.870757 1.987651 1.894731 1.782403 2.066886 1.734149 1.727930 1.765054 1.903244 1.989224 2.003304 1.965894 1.697131 2.050062 2.104494 2.419772 2.083020 2.022565 2.033938 2.243353 2.449766 2.400072 2.290674 2.095755 2.007675 2.216710 2.129029 2.187094 2.150133 2.090105 2.212329 2.201784 2.153367 2.135543 2.329359 2.215848 2.211284 2.246437 2.127277 2.471974 2.417242 2.370102 2.643692 2.357763 2.747259 2.757020 2.000915 2.279578 2.363430 2.194124 1.480521 2.299016 2.268439 2.354685 1.789676 1.629089 1.792923 2.312353 2.505630 2.560629 2.230251 2.133166 2.735858 2.221490 2.756571 2.550512 2.774345 2.311674 2.774542 2.880296 2.941250 2.818145 2.997225 2.920051 2.776244 3.049115 3.005633 2.995108 2.980037 2.930713 3.006518 3.036617 3.104745 3.103259 3.127638 2.874329 3.097087 3.124176 3.085267 2.885424 2.920591 2.759623 2.800637 2.651704 2.823133 2.673737 2.831579 2.802869 2.824205 2.766760 2.760964 2.859076 2.743433 2.772254 2.729898 2.818221 2.799051 2.819210 2.788517 2.832740 2.861480 2.871774 2.963874 3.016607 2.934785 3.157102 3.362862 3.094693 3.596198 4.816211 5.219184 57.411158 57.409146 57.422959 57.403644 57.411602 57.402145 57.407861 57.408214 57.413893 57.417295 57.415758 57.397897 57.396055 57.397626 57.399794 57.391538 57.356764 57.393672 57.393508 57.391992 57.389600 57.397757 57.381263 57.384685 80.070652 105.852798 105.841227 1.128598196376D+03 PT12770.500S Fri May 5 05:39:34 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 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 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 1.13228 0.85945 0.95052 0.87059 1.08160 1.15579 1.24155 0.27993 0.35808 0.48034 1.13248 0.85920 0.97080 0.85596 1.22738 1.12630 1.04418 0.40695 0.25280 0.37121 1.15900 0.83123 0.80799 0.76138 0.98757 1.02554 1.13622 0.16801 0.21620 0.41203 1.17433 0.81398 0.72465 0.46849 0.86198 0.86429 0.86339 -0.05802 -0.11131 -0.13499 1.17429 0.81410 0.71922 0.58381 0.86012 0.85924 0.91114 0.02403 0.01996 0.15991 1.17429 0.81411 0.71997 0.58283 0.90573 0.86135 0.86372 0.13513 0.02215 0.02300 1.17429 0.81410 0.71914 0.58413 0.86338 0.90185 0.86526 0.03406 0.13680 0.03468 1.17425 0.81408 0.71946 0.66412 0.91380 0.89791 0.86990 0.19599 0.19646 0.10695 1.17426 0.81409 0.72067 0.65148 0.86735 0.89734 0.91052 0.09617 0.19053 0.25355 1.17425 0.81408 0.71950 0.66377 0.91057 0.86667 0.90430 0.18438 0.08855 0.22279 1.17426 0.81417 0.72200 0.63346 0.88226 0.91940 0.87339 0.12693 0.22128 0.09361 1.17426 0.81416 0.72209 0.63313 0.91883 0.88390 0.87249 0.22760 0.13408 0.08561 1.17426 0.81417 0.72201 0.63331 0.88071 0.88273 0.91163 0.11320 0.12063 0.20730 1.17421 0.81401 0.71852 0.73078 0.87942 0.90533 0.91987 0.09614 0.22281 0.30356 1.17431 0.81387 0.75299 0.36406 0.90617 0.82887 0.88742 -0.12564 0.03038 -0.15929 1.17434 0.81397 0.75228 0.52978 0.91877 0.82925 0.89195 0.08761 0.23791 0.15284 1.17434 0.81394 0.75162 0.54238 0.91774 0.82165 0.89965 0.06819 0.19931 0.22024 1.17428 0.81403 0.74482 0.54831 0.91602 0.84804 0.89108 0.14692 0.20396 0.20278 1.17429 0.81401 0.74777 0.53093 0.92761 0.84549 0.88077 0.14574 0.23922 0.13552 1.17434 0.81406 0.76559 0.29134 0.82232 0.86697 0.91047 -0.07727 0.08959 -0.14025 1.17434 0.81389 0.76579 0.31755 0.90836 0.88672 0.79948 -0.10953 -0.02638 0.17877 1.17417 0.81389 0.75050 0.39988 0.92644 0.90240 0.85183 -0.10896 -0.04846 0.23438 1.17429 0.81405 0.75182 0.50760 0.95167 0.90798 0.79307 0.19287 0.03905 0.24513 1.17437 0.81398 0.75643 0.54137 0.95643 0.92097 0.74744 0.17459 0.00517 0.21772 1.17440 0.81409 0.75895 0.51610 0.92856 0.94381 0.74404 -0.01802 0.13069 0.23337 1.17452 0.81379 0.80543 0.20820 0.80120 0.93781 0.75150 0.11692 0.15215 0.16503 1.17434 0.81415 0.75172 0.51244 0.92343 0.93181 0.78374 0.02649 0.08761 0.24816 0.52435 0.27359 0.52432 0.27297 0.52440 0.27419 0.52037 0.28100 0.52115 0.24430 0.51986 0.27067 0.51987 0.27088 0.52132 0.24548 0.52035 0.28104 0.52031 0.27741 0.52030 0.28412 0.51995 0.28027 0.52010 0.27884 0.52032 0.27749 0.52030 0.28409 0.51830 0.25909 0.51820 0.25868 0.52153 0.23020 0.52160 0.23020 0.51981 0.24397 0.51929 0.21735 0.49829 0.19096 0.51720 0.21095 0.51613 0.21806 0.52025 0.24356 0.51988 0.24390 0.47764 0.13987 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 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 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 -0.410140 -0.247267 -0.505165 0.533199 -0.125831 -0.102275 -0.127690 -0.552906 -0.575962 -0.548844 -0.460757 -0.466159 -0.459939 -0.764654 0.526872 -0.388691 -0.409051 -0.490254 -0.441341 0.482833 0.291010 0.103934 -0.377521 -0.308456 -0.225995 0.073440 -0.253882 0.202061 0.202712 0.201402 0.198628 0.234550 0.209470 0.209252 0.233196 0.198616 0.202281 0.195584 0.199781 0.201059 0.202189 0.195610 0.222614 0.223121 0.248273 0.248199 0.236219 0.263365 0.310743 0.271846 0.265814 0.236195 0.236220 0.382490 0.00000 -9.94948 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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 1.13235 0.85939 0.95203 0.89263 1.05225 1.13907 1.25744 0.29136 0.36366 0.49734 1.13250 0.85922 0.96624 0.87641 1.21694 1.10088 1.06655 0.40504 0.29336 0.40710 1.15906 0.83115 0.81346 0.77530 0.97535 1.01865 1.13998 0.15003 0.21018 0.43610 1.17439 0.81399 0.72269 0.49515 0.84996 0.85420 0.85721 -0.04693 -0.08518 -0.09380 1.17433 0.81412 0.71892 0.59466 0.85147 0.85200 0.90523 0.02037 0.02155 0.15530 1.17433 0.81412 0.71886 0.59690 0.89592 0.85514 0.85804 0.12841 0.02790 0.03000 1.17433 0.81412 0.71876 0.59524 0.85430 0.89765 0.85722 0.02809 0.13924 0.03213 1.17429 0.81411 0.71867 0.67283 0.90202 0.89383 0.86349 0.18733 0.19292 0.10578 1.17431 0.81411 0.71941 0.66182 0.86052 0.89223 0.90090 0.08112 0.19324 0.23158 1.17429 0.81411 0.71865 0.67401 0.89986 0.86054 0.89914 0.17805 0.08716 0.21408 1.17431 0.81419 0.72091 0.64765 0.87604 0.91234 0.86517 0.13262 0.21351 0.09311 1.17430 0.81419 0.72082 0.64846 0.91446 0.87369 0.86570 0.21730 0.12540 0.09570 1.17431 0.81419 0.72089 0.64753 0.87537 0.87242 0.90573 0.12152 0.11301 0.20408 1.17427 0.81404 0.71742 0.74023 0.86334 0.89893 0.91257 0.08318 0.22334 0.27074 1.17439 0.81393 0.75266 0.40791 0.89864 0.81506 0.86636 -0.12952 0.02134 -0.13117 1.17439 0.81401 0.75209 0.55330 0.91320 0.82636 0.87231 0.08629 0.23106 0.15919 1.17439 0.81398 0.75091 0.56671 0.91088 0.81407 0.88670 0.07716 0.20038 0.21041 1.17435 0.81405 0.74682 0.56886 0.91160 0.83395 0.87807 0.13343 0.20206 0.19797 1.17434 0.81403 0.74807 0.54791 0.92132 0.83853 0.86794 0.11858 0.24462 0.14024 1.17437 0.81413 0.76117 0.34258 0.81672 0.86188 0.89594 -0.07418 0.08448 -0.11013 1.17441 0.81393 0.76552 0.35642 0.89475 0.87750 0.78634 -0.11794 -0.02827 0.16313 1.17423 0.81397 0.74293 0.46249 0.89702 0.88636 0.86039 -0.09942 -0.02972 0.24030 1.17431 0.81411 0.74961 0.52134 0.94595 0.88659 0.80545 0.17557 0.04062 0.25450 1.17441 0.81400 0.75664 0.56274 0.95239 0.90508 0.74419 0.17349 0.00676 0.21067 1.17445 0.81410 0.75915 0.53632 0.92051 0.92925 0.74235 -0.01873 0.12731 0.23493 1.17462 0.81383 0.80262 0.24090 0.78476 0.90276 0.75484 0.06803 0.13847 0.17500 1.17436 0.81419 0.74933 0.52840 0.91141 0.91968 0.79194 0.03105 0.10054 0.23894 0.51890 0.28623 0.51891 0.28622 0.51893 0.28740 0.51477 0.29894 0.51545 0.26152 0.51485 0.28666 0.51474 0.28640 0.51548 0.26292 0.51494 0.29912 0.51512 0.28832 0.51506 0.29424 0.51483 0.29030 0.51510 0.29109 0.51507 0.28877 0.51505 0.29433 0.51260 0.27655 0.51276 0.27689 0.51656 0.24940 0.51656 0.25206 0.51448 0.24332 0.51595 0.21777 0.46815 0.16472 0.51504 0.21388 0.51228 0.21430 0.51589 0.25650 0.51524 0.25194 0.47206 0.14353 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 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 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 -0.437506 -0.324246 -0.509274 0.458319 -0.107967 -0.099619 -0.111082 -0.525264 -0.529245 -0.519891 -0.449846 -0.450023 -0.449060 -0.698065 0.510400 -0.382193 -0.405588 -0.461157 -0.415585 0.433058 0.314189 0.051457 -0.368054 -0.300381 -0.219629 0.144182 -0.259847 0.194864 0.194863 0.193675 0.186290 0.223037 0.198499 0.198857 0.221601 0.185944 0.196559 0.190691 0.194869 0.193812 0.196159 0.190628 0.210852 0.210342 0.234036 0.231380 0.242205 0.266283 0.367139 0.271078 0.273416 0.227611 0.232813 0.384411 0.00000 -4.14303121e-01 3.67374439e-01 7.80357454e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0531 0.9338 0.1983 1.4213 -149.3123 -155.7500 -159.9627 2.4997 -2.0244 5.4556 5.6960 -0.7416 -4.9544 2.4997 -2.0244 5.4556 148.7526 13.8461 12.3976 42.0300 -27.4489 -20.2090 5.4913 -8.2103 0.5169 15.7941 -17276.0999 -2059.1530 -994.8321 -280.5863 -207.2040 159.4989 -27.6750 -17.0581 -69.9374 -3139.9749 -3265.1018 -534.0904 77.8815 37.4795 -19.9066 0 -1134.4980738 3.805E-9 3.085E-5 4.2348522,-0.5513944,-3.6834578,1.8584903,-1.5051219,4.0560896 C01 [X(C24H27N1O2)] -0.4143031 0.3673744 0.0780357 @ 0.000168683 -0.000022088 -0.000011556 0.000080205 0.000069125 -0.000011206 -0.000028871 0.000073115 0.000003290 -0.000027591 0.000008649 0.000009314 0.000019250 0.000006191 -0.000011476 0.000000689 0.000002759 0.000006174 0.000018183 0.000008437 0.000009787 0.000002354 -0.000006007 0.000011850 -0.000006507 0.000006614 0.000002626 0.000006717 -0.000007462 0.000002990 0.000000727 0.000009880 -0.000001629 -0.000001655 0.000007023 0.000004004 -0.000007122 0.000000042 0.000004988 0.000023410 0.000000109 0.000004811 0.000031993 0.000005046 -0.000008663 -0.000039573 -0.000004836 -0.000002334 -0.000042401 -0.000008255 0.000012643 0.000023325 0.000010511 -0.000005395 0.000066325 -0.000014630 -0.000028766 -0.000060779 -0.000037040 0.000016075 0.000024438 -0.000037631 -0.000005562 0.000044289 -0.000050668 -0.000028771 -0.000001846 -0.000001485 -0.000006401 -0.000007747 0.000009064 0.000005564 -0.000017957 -0.000002715 0.000000340 -0.000266261 -0.000046838 0.000039998 0.000017940 -0.000030965 0.000000535 -0.000005650 0.000014183 0.000006157 0.000003071 0.000010866 -0.000003230 -0.000001494 -0.000000588 0.000002800 -0.000001904 0.000013218 -0.000002182 -0.000007634 0.000009438 -0.000004503 0.000001211 0.000001235 -0.000008234 -0.000000337 0.000008962 -0.000000728 -0.000007387 0.000004397 0.000003989 0.000000759 -0.000000924 -0.000004052 0.000001444 0.000007092 0.000003646 -0.000001638 0.000015640 -0.000000211 -0.000001690 0.000007128 0.000004823 0.000008074 0.000004770 0.000008763 0.000005430 0.000003169 0.000009110 0.000002775 0.000003465 -0.000000468 -0.000006429 0.000003327 -0.000005472 -0.000001393 -0.000006098 -0.000011038 0.000003082 0.000009037 -0.000003375 0.000001427 -0.000006935 -0.000007376 -0.000003528 0.000004202 -0.000002511 -0.000014858 -0.000003625 -0.000002503 0.000003342 -0.000030357 0.000001158 0.000003984 0.000001251 0.000007687 0.000000527 -0.000004061 0.000000686 0.000012120 -0.000009376 0.000011953 -0.000000482 -0.000004733 -0.000002454 -0.000013039 -0.000000626 -0.000015663 334.26229999999975 AuxInfo=1/0/N:27,25,24,23,16,17,18,19,11,12,13,14,8,9,10,15,5,6,7,20,22,21,26,4,3,1,2/E:(5,6)(7,8)(9,10,11)(13,14,15)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,20.3,21.3,22.3,23.3,27.1/rA:54OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s1s2s22;s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s3;s23;s24;s25;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000036194 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:27,25,24,23,16,17,18,19,11,12,13,14,8,9,10,15,5,6,7,20,22,21,26,4,3,1,2/E:(5,6)(7,8)(9,10,11)(13,14,15)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,20.3,21.3,22.3,23.3,27.1/rA:54OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s1s2s22;s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s3;s23;s24;s25;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30562.inp" -scrdir="/scratch/" chk=000036194-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 000036194 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 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 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 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 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 (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| 0.000416 0.000108 0.063920 0.023468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.956061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2338.9084722195 324 756 324 97 97 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 54 54 54 1.00e+00 60 F C24H27NO2 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 0 334.26229999999975 AuxInfo=1/0/N:27,25,24,23,16,17,18,19,11,12,13,14,8,9,10,15,5,6,7,20,22,21,26,4,3,1,2/E:(5,6)(7,8)(9,10,11)(13,14,15)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,20.3,21.3,22.3,23.3,27.1/rA:54OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s4;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s21;s22;s23;s1s2s22;s24s25;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;s3;s23;s24;s25;s27;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5008338 0.0696767 0.0656658 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= 23436 NPrTT= 118989 LenC2= 18481 LenP2D= 56968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.10D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 301 302 302 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.97625919206 -1134.15765488100 -0.181395688937 -1134.37255589322 -0.214901012223 -1133.02207132347 1.350484569755 -1134.33580980356 -1.313738480094 -1134.49510041127 -0.159290607707 -1134.49689134493 -0.001790933664 -1134.49744006892 -0.000548723987 -1134.49752196651 -0.000081897590 -1134.49753899138 -0.000017024867 -1134.49773836799 -0.000199376617 -1134.49775260406 -0.000014236061 -1134.49774809761 0.000004506445 -1134.49775290596 -0.000004808345 -1134.49775314115 -0.000000235196 -1134.49775314268 -0.000000001524 -1134.49775314293 -0.000000000259 -1134.49775314293 0.000000000002 -1134.49775314307 -0.000000000137 -1134.49775314 19 1.128599972882e+03 -7.317080082104e+03 2.715073883860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 9.02D+02 2.01D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.68D+02 2.37D+00. 162 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 7.27D-01 8.98D-02. 162 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 4.43D-04 1.65D-03. 97 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 7.08D-08 1.93D-05. 10 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 6.87D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.51D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 757 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.984 -24.335 264.510 -21.251 -17.464 180.379 673.678 -57.735 538.993 -55.115 -65.895 328.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10251.400S Fri May 5 06:22:41 2017 -18.80967 -18.76696 -14.02401 -10.03786 -9.96731 -9.94949 -9.92611 -9.91752 -9.91422 -9.90880 -9.90824 -9.90543 -9.90504 -9.90451 -9.90374 -9.90356 -9.90340 -9.89195 -9.89195 -9.89107 -9.89103 -9.88247 -9.88102 -9.88093 -9.88027 -9.87950 -9.87939 -1.01586 -0.93302 -0.87310 -0.78737 -0.78263 -0.76675 -0.71734 -0.70446 -0.68833 -0.68542 -0.68527 -0.67595 -0.66042 -0.61395 -0.59944 -0.59224 -0.59188 -0.56426 -0.55884 -0.53766 -0.52598 -0.51513 -0.51497 -0.49517 -0.48529 -0.47559 -0.46385 -0.45596 -0.42818 -0.41906 -0.41706 -0.40672 -0.39940 -0.39906 -0.39441 -0.39421 -0.39281 -0.38966 -0.38568 -0.37757 -0.37410 -0.36670 -0.35600 -0.35138 -0.35042 -0.34504 -0.33995 -0.33685 -0.33328 -0.32856 -0.32249 -0.31784 -0.31621 -0.30761 -0.29708 -0.28319 -0.27887 -0.27876 -0.27629 -0.27403 -0.27219 -0.27113 -0.24313 -0.23810 -0.23665 -0.23347 -0.23273 -0.22619 -0.22182 -0.17374 -0.08729 -0.04593 -0.03855 -0.01306 0.00287 0.04042 0.07047 0.08190 0.08560 0.09859 0.10564 0.10710 0.10887 0.11408 0.11781 0.11817 0.11927 0.12444 0.13028 0.13250 0.13333 0.13469 0.13655 0.14036 0.14765 0.15101 0.15548 0.15767 0.16399 0.16785 0.17065 0.17259 0.17406 0.18299 0.18808 0.19285 0.19458 0.19984 0.20259 0.20539 0.20827 0.21009 0.21257 0.21506 0.22422 0.22593 0.22965 0.23240 0.23319 0.24191 0.24673 0.25170 0.25642 0.26754 0.27103 0.27329 0.27561 0.27699 0.27847 0.28697 0.29239 0.29592 0.29948 0.30066 0.30761 0.31042 0.31650 0.32596 0.33369 0.33545 0.33944 0.34514 0.35364 0.35890 0.35925 0.36254 0.36532 0.36731 0.37176 0.38079 0.38346 0.38741 0.39127 0.39315 0.39593 0.40031 0.40617 0.41181 0.41441 0.41655 0.42048 0.42637 0.43077 0.43347 0.44154 0.45244 0.45841 0.46072 0.46730 0.47058 0.47387 0.47508 0.47766 0.49546 0.49643 0.50930 0.51412 0.51703 0.52321 0.53012 0.53691 0.54180 0.54661 0.55351 0.56601 0.57418 0.58317 0.59223 0.59981 0.61184 0.61807 0.61989 0.63155 0.63982 0.64556 0.65690 0.66204 0.68326 0.69094 0.70328 0.70460 0.71350 0.71786 0.72813 0.73586 0.74877 0.75654 0.77120 0.79246 0.81695 0.82205 0.82863 0.83656 0.83864 0.86441 0.88075 0.89691 0.90938 0.91602 0.92858 0.93700 0.94186 0.94864 0.95405 0.95535 0.97648 0.98010 1.00545 1.01615 1.02562 1.04172 1.04264 1.05168 1.05712 1.06005 1.06569 1.06906 1.07470 1.09304 1.12135 1.13660 1.14401 1.15257 1.16809 1.17495 1.19130 1.19666 1.20787 1.21094 1.21550 1.22761 1.25148 1.25614 1.27615 1.28866 1.30308 1.30818 1.33951 1.37235 1.38523 1.40659 1.43166 1.46763 1.48573 1.51539 1.52244 1.52608 1.54209 1.61710 1.72079 22.27296 22.35388 22.46658 22.48774 22.55216 22.56945 22.57718 22.59000 22.60305 22.60665 22.60775 22.64826 22.67106 22.68626 22.68830 22.68857 22.69043 22.70470 22.71012 22.71511 22.72397 22.73656 22.77205 22.79626 31.55383 41.46481 41.54475 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 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 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 -0.437530 -0.324274 -0.509130 0.458001 -0.107571 -0.097818 -0.109904 -0.524543 -0.529653 -0.519891 -0.450761 -0.450295 -0.450226 -0.698240 0.510105 -0.382076 -0.405513 -0.461008 -0.415476 0.432853 0.314093 0.051552 -0.367976 -0.300472 -0.219662 0.144226 -0.259884 0.194857 0.194662 0.193540 0.186135 0.222873 0.198494 0.198871 0.221601 0.185860 0.196547 0.190735 0.194841 0.193678 0.196150 0.190648 0.210886 0.210368 0.234018 0.231388 0.242171 0.266281 0.367122 0.271048 0.273438 0.227622 0.232830 0.384407 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 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 -0.053123 -0.324274 -0.142008 0.458001 0.087286 0.096844 0.083636 -0.115536 -0.132287 -0.112430 -0.063480 -0.061776 -0.063427 -0.276985 0.510105 -0.148058 -0.174124 -0.218838 -0.149195 0.432853 0.314093 0.051552 -0.096927 -0.027033 0.007961 0.144226 -0.027055 0.00000 4.20267242e-01 3.68050555e-01 -1.87831012e-02 4.19984341e+02 -2.43349401e+01 2.64509577e+02 -2.12510132e+01 -1.74644992e+01 1.80378848e+02 -48.4057 -0.0009 -0.0004 -0.0003 4.3674 6.5064 11.4051 22.4487 25.6069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.1242 22.2276 23.0743 52.6802 68.8130 77.8675 99.4759 143.4680 147.8289 173.7898 190.9793 218.2958 235.0869 283.4503 297.0157 298.0825 325.7048 339.8142 355.6371 377.2635 390.6593 393.7405 408.4686 412.3305 417.6207 424.7355 425.8934 433.0592 492.3878 506.8220 520.7190 558.9475 569.4100 586.2141 601.3034 630.2266 636.1733 637.3133 646.6483 681.2535 694.8589 724.5058 740.1223 748.3796 767.4955 770.1265 784.5986 797.8663 800.8582 809.7304 817.8429 837.6129 853.1061 869.0410 870.3376 871.2638 875.7839 878.2890 885.6823 912.8389 944.1769 952.9222 953.4423 964.3482 971.4353 975.3013 979.0613 981.7476 991.7348 1007.9164 1009.2057 1042.5309 1045.6203 1046.5400 1046.9040 1092.0349 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