Gaussian 09 GINC-KIMIK2032 CBGUSER 000014027 EM64L-G09RevD.01 20-Apr-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 220.18459999999993 2 1 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.4,18.4/rA:56N4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-980.inp" -scrdir="/scratch/" chk=000014027.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 000014027 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 8 9 4 10 11 12 5 19 20 6 21 22 6 23 24 25 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4828 1.5354 1.5354 1.5354 1.4828 1.5354 1.5355 1.5355 1.5215 1.0942 1.0939 1.5215 1.0938 1.0942 1.529 1.0936 1.0925 1.0926 1.0936 1.513 1.0926 1.0941 1.5132 1.093 1.0928 1.5131 1.0931 1.0932 1.5131 1.0931 1.0936 1.5131 1.0931 1.0926 1.513 1.0926 1.094 1.0921 1.092 1.0976 1.0924 1.0918 1.0976 1.0915 1.0916 1.0984 1.0984 1.0916 1.0914 1.0977 1.0918 1.0924 1.0977 1.0921 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 8 4 4 4 10 10 11 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 6 6 23 4 4 4 5 5 25 1 1 1 13 13 27 1 1 1 14 14 29 1 1 1 15 15 31 2 2 2 16 16 33 2 2 2 17 17 35 2 2 2 18 18 37 7 7 7 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 10 10 10 48 48 49 11 11 11 51 51 52 12 12 12 54 54 55 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 9 8 9 9 10 11 12 11 12 12 5 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 110.8596 110.8399 110.8484 108.0654 108.0541 108.0565 110.8564 110.8397 110.8505 108.0599 108.0578 108.0597 109.1273 108.8075 110.9158 107.1111 113.383 107.3232 109.1128 110.7757 108.9695 113.4045 107.0901 107.3288 111.0527 112.1872 112.5379 106.6349 106.0284 108.0308 111.0482 112.7306 111.9277 106.3042 106.4241 108.0431 109.2279 111.0868 107.9934 113.9562 106.6934 107.6159 109.2231 108.9419 110.526 106.3566 113.5753 108.0433 109.2251 110.2895 108.7476 113.7962 106.4146 108.1883 109.2242 110.2478 108.5894 113.7607 106.7228 108.1186 109.226 108.8275 110.7466 106.244 113.7606 107.8317 109.2234 111.0963 108.008 113.9483 106.6794 107.6187 114.2752 114.1918 107.8287 109.5217 105.0572 105.1271 113.8616 114.4439 107.8895 109.5358 105.188 105.1085 114.8796 114.7357 107.281 109.9488 104.3897 104.4833 107.2767 114.7365 114.8621 104.4957 104.4022 109.9491 107.8823 114.4913 113.8054 105.0974 105.1892 109.5603 107.8236 114.1823 114.2913 105.1278 105.0544 109.5213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 19 20 5 19 20 5 19 20 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 6 21 22 6 21 22 6 21 22 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 6 23 24 6 23 24 6 23 24 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 4 25 26 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 179.9986 -63.4437 54.39 59.9895 176.5472 -65.6191 -60.001 56.5567 174.3904 61.6606 -171.7995 -54.0068 -176.6882 -50.1483 67.6444 -59.9936 66.5463 -175.661 58.3555 174.14 -67.2947 -63.3078 52.4767 171.042 179.9991 -64.2163 54.349 -178.3624 -52.5941 65.8901 -56.7013 69.0671 -172.4487 59.9991 -174.2326 -55.7484 -60.0019 174.4703 56.6132 59.998 -65.5297 176.6131 179.9937 54.466 -63.3912 -178.3527 -52.6592 65.6206 60.002 -174.3046 -56.0247 -56.6954 68.998 -172.7221 58.3464 173.9351 -67.6976 -179.9979 -64.4093 53.958 -63.3018 52.2869 170.6542 61.663 -171.8038 -53.9934 -59.9979 66.5353 -175.6543 -176.6954 -50.1622 67.6482 178.123 -62.6508 59.4335 60.4905 179.7167 -58.199 -57.7088 61.5173 -176.3983 -178.1309 -58.9639 63.0855 -54.1407 65.0262 -172.9244 64.0641 -176.7689 -54.7195 -178.5305 58.5178 -56.4849 58.968 -63.9837 -178.9864 -55.9895 -178.9413 66.0561 -62.0034 65.1878 -178.3888 173.112 -59.6968 56.7266 54.4934 -178.3154 -61.8919 -64.383 62.6814 179.2699 178.1902 -54.7455 61.843 59.4871 -173.4485 -56.8601 -63.9228 64.9598 -179.4642 172.3564 -58.761 56.815 53.3082 -177.8092 -62.2333 -179.4342 64.977 -63.89 56.9255 -58.6633 172.4697 -62.2219 -177.8107 53.3223 179.056 62.4583 -64.6326 61.8234 -54.7742 178.1349 -56.6505 -173.2482 59.6609 -178.319 65.2654 -61.9312 56.7932 -59.6224 173.181 -61.8149 -178.2304 54.5729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 336 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 56 56 56 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= 17020 NPrTT= 82302 LenC2= 15068 LenP2D= 46463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.39D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00227 0.00247 0.00270 0.00364 0.00390 0.00446 0.00485 0.00512 0.00567 0.00578 0.00589 0.00596 0.00646 0.00730 0.00822 0.00876 0.03326 0.03374 0.03418 0.03491 0.03572 0.03651 0.03824 0.03880 0.03893 0.04075 0.04418 0.04732 0.04765 0.04808 0.04810 0.04817 0.04842 0.04888 0.04910 0.04921 0.04952 0.04964 0.04999 0.05082 0.05128 0.05145 0.05174 0.05203 0.05212 0.05300 0.05690 0.05973 0.05984 0.05990 0.05994 0.05996 0.06008 0.06236 0.07871 0.07985 0.08412 0.08566 0.08797 0.08828 0.08854 0.08880 0.08997 0.09248 0.10696 0.11830 0.11998 0.12362 0.12468 0.12512 0.12551 0.12586 0.12614 0.12671 0.14455 0.15220 0.15343 0.15580 0.15640 0.15732 0.15899 0.15955 0.15977 0.15991 0.16000 0.16000 0.16003 0.16022 0.16027 0.16056 0.16073 0.16082 0.16203 0.16346 0.16690 0.16939 0.21185 0.21562 0.21835 0.22091 0.22421 0.22561 0.23060 0.23462 0.25622 0.25974 0.26282 0.28386 0.28973 0.29144 0.29188 0.29742 0.30019 0.30211 0.30388 0.30995 0.31065 0.31100 0.31143 0.31444 0.32992 0.33316 0.33804 0.33866 0.33936 0.33945 0.33947 0.33986 0.34024 0.34312 0.34334 0.34362 0.34368 0.34393 0.34401 0.34422 0.34426 0.34445 0.34464 0.34469 0.34476 0.34500 0.34512 0.34517 0.34526 0.34536 0.34545 0.34569 0.34581 0.34591 0.34610 0.34617 0.34640 0.34646 0.34735 0.34782 0.34941 0.35266 0.35642 0.36767 0.38986 RFO step: Lambda=-1.88160133D-07. 1 2 3 0.00156204 0.00000125 0.00000000 0.00000068 0.00000002 0.00000002 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 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 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 2.92473 2.94777 2.93921 2.94408 2.92475 2.94404 2.93956 2.94749 2.91897 2.08447 2.08566 2.91885 2.08566 2.08444 2.94434 2.08997 2.08951 2.08998 2.08952 2.89691 2.08272 2.08269 2.89739 2.08189 2.08475 2.89808 2.08424 2.08437 2.89817 2.08422 2.08429 2.89764 2.08181 2.08474 2.89697 2.08269 2.08266 2.08390 2.08296 2.08705 2.08503 2.08231 2.08702 2.08282 2.08260 2.08736 2.08731 2.08265 2.08276 2.08703 2.08236 2.08499 2.08702 2.08302 2.08386 1.89196 1.94559 1.90305 1.89503 1.93201 1.89653 1.90315 1.94605 1.89191 1.89667 1.93189 1.89448 2.03093 1.84809 1.85575 1.91895 1.92208 1.88119 2.03074 1.85542 1.84808 1.92249 1.91890 1.88137 1.91429 1.93066 1.93702 1.90494 1.90050 1.87563 1.91426 1.93077 1.93664 1.90528 1.90050 1.87561 2.02017 1.84579 1.84747 1.93285 1.92785 1.88253 2.02118 1.84473 1.85279 1.92099 1.93909 1.87744 2.02072 1.85003 1.84884 1.92983 1.91955 1.88881 2.02059 1.84972 1.84884 1.93012 1.91956 1.88895 2.02181 1.84436 1.85306 1.92035 1.93890 1.87774 2.02020 1.84579 1.84728 1.93283 1.92788 1.88267 1.98141 1.97778 1.87231 1.90488 1.85795 1.86137 1.98111 1.97683 1.87530 1.90035 1.86535 1.85726 1.98101 1.97762 1.87432 1.90273 1.85867 1.86158 1.87448 1.97742 1.98061 1.86172 1.85885 1.90290 1.87497 1.97710 1.98137 1.85735 1.86502 1.90034 1.87231 1.97766 1.98124 1.86150 1.85804 1.90498 3.01412 -1.13145 0.86650 0.92933 3.06695 -1.21829 -1.16449 0.97313 2.97108 1.13048 -3.00592 -1.01114 -3.03644 -0.88965 1.10513 -0.95601 1.19077 -3.09763 0.98102 3.11243 -1.17986 -1.10195 1.02946 3.02036 3.07868 -1.07309 0.91781 -3.02255 -0.87608 1.12828 -0.94273 1.20373 -3.07509 1.13678 -2.99994 -0.99557 -1.16074 2.97467 0.97667 0.93361 -1.21416 3.07103 3.01798 0.87021 -1.12778 -3.02217 -0.87565 1.12873 1.13644 -3.00022 -0.99584 -0.94242 1.20410 -3.07471 0.97568 3.10640 -1.18559 3.07385 -1.07861 0.91258 -1.10716 1.02356 3.01475 1.12785 -3.00855 -1.01369 -0.95867 1.18811 -3.10021 -3.03886 -0.89208 1.10279 3.09924 -1.08177 0.99854 0.99917 3.10134 -1.10153 -1.07123 1.03094 3.11126 3.10702 -1.07352 1.00659 -1.06370 1.03895 3.11906 1.00713 3.10978 -1.09330 3.11353 0.99548 -1.04739 0.99582 -1.12224 3.11808 -1.04690 3.11823 1.07536 -1.10558 1.08040 3.13007 3.07739 -1.01982 1.02985 0.99297 -3.10424 -1.05457 -1.06926 1.10945 -3.12773 3.12355 -0.98092 1.06508 1.04593 -3.05854 -1.01254 -1.09558 1.08698 3.13811 3.08375 -1.01688 1.03425 0.99875 -3.10188 -1.05075 3.13977 1.08847 -1.09382 1.03618 -1.01512 3.08578 -1.04916 -3.10046 1.00043 -3.12862 1.10851 -1.07063 1.06474 -0.98132 3.12272 -1.01274 -3.05879 1.04525 3.12864 1.07888 -1.10699 1.02841 -1.02135 3.07597 -1.05620 -3.10596 0.99136 0.00007 -0.00005 0.00005 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00003 0.00006 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 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-0.00004 0.00004 0.00007 0.00003 -0.00004 0.00026 -0.00025 0.00007 -0.00005 0.00000 -0.00002 -0.00023 0.00023 0.00018 -0.00012 -0.00005 0.00005 -0.00012 -0.00011 -0.00002 0.00018 0.00002 -0.00012 -0.00030 0.00017 0.00007 0.00011 0.00007 -0.00006 0.00010 -0.00013 0.00000 0.00005 0.00005 0.00000 0.00008 -0.00005 -0.00009 0.00005 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00041 -0.00019 -0.00005 -0.00015 0.00001 -0.00005 0.00023 -0.00013 -0.00020 0.00002 -0.00004 0.00010 0.00014 -0.00014 0.00002 -0.00005 0.00004 0.00000 0.00005 0.00006 -0.00019 0.00001 -0.00003 0.00011 0.00021 -0.00021 0.00005 -0.00005 0.00000 -0.00002 -0.00014 0.00007 -0.00009 0.00008 0.00002 0.00006 0.00009 -0.00008 -0.00006 0.00008 -0.00011 0.00007 -0.00002 0.00000 -0.00005 0.00006 0.00000 0.00000 -0.00008 -0.00005 0.00000 -0.00002 0.00003 0.00012 -0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00006 -0.00008 0.00015 -0.00013 -0.00008 0.00000 0.00012 0.00088 0.00079 0.00071 0.00066 0.00057 0.00049 0.00066 0.00057 0.00048 -0.00113 -0.00112 -0.00114 -0.00080 -0.00078 -0.00081 -0.00078 -0.00076 -0.00079 -0.00084 -0.00092 -0.00109 -0.00100 -0.00108 -0.00124 -0.00099 -0.00107 -0.00123 0.00095 0.00103 0.00100 0.00072 0.00080 0.00077 0.00078 0.00086 0.00083 -0.00096 -0.00074 -0.00076 -0.00089 -0.00067 -0.00069 -0.00094 -0.00072 -0.00075 0.00090 0.00081 0.00076 0.00108 0.00099 0.00093 0.00110 0.00101 0.00095 -0.00008 0.00001 0.00008 -0.00013 -0.00004 0.00003 -0.00019 -0.00010 -0.00003 -0.00105 -0.00114 -0.00123 -0.00110 -0.00118 -0.00127 -0.00122 -0.00131 -0.00140 0.00041 0.00043 0.00047 0.00055 0.00057 0.00062 0.00043 0.00046 0.00050 -0.00128 -0.00133 -0.00131 -0.00170 -0.00176 -0.00174 -0.00150 -0.00156 -0.00154 0.00022 0.00017 0.00020 0.00013 0.00009 0.00011 0.00005 0.00000 0.00003 0.00002 0.00008 0.00013 0.00002 0.00008 0.00013 0.00004 0.00010 0.00015 0.00060 0.00071 0.00072 0.00068 0.00080 0.00081 0.00084 0.00095 0.00096 0.00052 0.00059 0.00056 0.00050 0.00057 0.00054 0.00038 0.00045 0.00043 0.00020 0.00030 0.00018 0.00033 0.00044 0.00031 0.00034 0.00045 0.00033 -0.00059 -0.00055 -0.00062 -0.00071 -0.00067 -0.00073 -0.00084 -0.00080 -0.00087 0.00002 0.00009 -0.00010 0.00019 0.00025 0.00007 0.00024 0.00031 0.00012 2.92497 2.94770 2.93938 2.94406 2.92482 2.94406 2.93961 2.94750 2.91903 2.08452 2.08572 2.91893 2.08570 2.08450 2.94444 2.09002 2.08955 2.09004 2.08955 2.89683 2.08275 2.08260 2.89745 2.08187 2.08484 2.89811 2.08430 2.08439 2.89816 2.08425 2.08432 2.89769 2.08179 2.08483 2.89699 2.08272 2.08264 2.08395 2.08303 2.08707 2.08498 2.08233 2.08704 2.08279 2.08263 2.08739 2.08736 2.08268 2.08277 2.08706 2.08241 2.08495 2.08706 2.08308 2.08389 1.89192 1.94585 1.90280 1.89510 1.93196 1.89653 1.90313 1.94582 1.89214 1.89685 1.93177 1.89443 2.03097 1.84797 1.85564 1.91893 1.92226 1.88121 2.03062 1.85512 1.84826 1.92256 1.91900 1.88144 1.91424 1.93076 1.93689 1.90493 1.90055 1.87568 1.91426 1.93085 1.93659 1.90519 1.90055 1.87560 2.02017 1.84577 1.84749 1.93287 1.92784 1.88251 2.02159 1.84454 1.85274 1.92083 1.93910 1.87739 2.02095 1.84990 1.84863 1.92985 1.91952 1.88892 2.02073 1.84957 1.84887 1.93007 1.91959 1.88894 2.02185 1.84442 1.85287 1.92036 1.93888 1.87785 2.02042 1.84558 1.84734 1.93278 1.92788 1.88265 1.98127 1.97785 1.87222 1.90496 1.85797 1.86143 1.98120 1.97675 1.87525 1.90042 1.86524 1.85734 1.98099 1.97762 1.87427 1.90279 1.85867 1.86158 1.87439 1.97737 1.98061 1.86170 1.85888 1.90302 1.87494 1.97705 1.98140 1.85736 1.86499 1.90039 1.87224 1.97781 1.98111 1.86142 1.85804 1.90511 3.01500 -1.13065 0.86721 0.92999 3.06751 -1.21780 -1.16383 0.97369 2.97156 1.12935 -3.00704 -1.01228 -3.03723 -0.89043 1.10432 -0.95679 1.19001 -3.09842 0.98018 3.11151 -1.18094 -1.10295 1.02838 3.01912 3.07770 -1.07416 0.91657 -3.02160 -0.87505 1.12928 -0.94202 1.20453 -3.07432 1.13756 -2.99907 -0.99474 -1.16170 2.97393 0.97591 0.93272 -1.21483 3.07034 3.01704 0.86949 -1.12853 -3.02127 -0.87484 1.12949 1.13752 -2.99923 -0.99491 -0.94133 1.20511 -3.07376 0.97560 3.10641 -1.18551 3.07373 -1.07865 0.91261 -1.10735 1.02346 3.01472 1.12680 -3.00969 -1.01492 -0.95976 1.18693 -3.10148 -3.04008 -0.89339 1.10139 3.09965 -1.08134 0.99901 0.99972 3.10191 -1.10092 -1.07079 1.03140 3.11175 3.10574 -1.07485 1.00527 -1.06540 1.03719 3.11732 1.00563 3.10822 -1.09484 3.11375 0.99565 -1.04720 0.99595 -1.12215 3.11818 -1.04685 3.11824 1.07539 -1.10556 1.08047 3.13020 3.07741 -1.01974 1.02999 0.99301 -3.10414 -1.05442 -1.06866 1.11016 -3.12701 3.12424 -0.98012 1.06589 1.04677 -3.05759 -1.01158 -1.09506 1.08757 3.13867 3.08425 -1.01631 1.03479 0.99914 -3.10143 -1.05032 3.13996 1.08877 -1.09364 1.03651 -1.01468 3.08610 -1.04882 -3.10001 1.00076 -3.12921 1.10796 -1.07125 1.06403 -0.98199 3.12199 -1.01358 -3.05959 1.04438 3.12866 1.07897 -1.10709 1.02860 -1.02110 3.07603 -1.05595 -3.10565 0.99148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.006217 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.347191e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 8 9 4 10 11 12 5 19 20 6 21 22 6 23 24 25 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.5477 1.5599 1.5554 1.5579 1.5477 1.5579 1.5555 1.5597 1.5447 1.1031 1.1037 1.5446 1.1037 1.103 1.5581 1.106 1.1057 1.106 1.1057 1.533 1.1021 1.1021 1.5332 1.1017 1.1032 1.5336 1.1029 1.103 1.5336 1.1029 1.103 1.5334 1.1016 1.1032 1.533 1.1021 1.1021 1.1028 1.1023 1.1044 1.1033 1.1019 1.1044 1.1022 1.1021 1.1046 1.1046 1.1021 1.1022 1.1044 1.1019 1.1033 1.1044 1.1023 1.1027 -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 = 0.0001|-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 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 3 3 3 7 7 8 4 4 4 10 10 11 1 1 1 5 5 19 2 2 2 6 6 21 3 3 3 6 6 23 4 4 4 5 5 25 1 1 1 13 13 27 1 1 1 14 14 29 1 1 1 15 15 31 2 2 2 16 16 33 2 2 2 17 17 35 2 2 2 18 18 37 7 7 7 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 10 10 10 48 48 49 11 11 11 51 51 52 12 12 12 54 54 55 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 9 8 9 9 10 11 12 11 12 12 5 19 20 19 20 20 6 21 22 21 22 22 6 23 24 23 24 24 5 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 108.4011 111.4739 109.0367 108.577 110.6961 108.6629 109.0427 111.5004 108.3985 108.6712 110.6889 108.546 116.3636 105.8878 106.3266 109.9478 110.1271 107.7843 116.3528 106.3075 105.8874 110.1508 109.9446 107.7943 109.6809 110.6187 110.983 109.1449 108.8909 107.4659 109.6792 110.6252 110.9611 109.1645 108.8905 107.4644 115.7471 105.7558 105.8522 110.7444 110.4576 107.861 115.8051 105.6955 106.1568 110.0644 111.1015 107.5692 115.7785 105.9986 105.9305 110.5711 109.9824 108.221 115.7713 105.9809 105.931 110.5877 109.9825 108.2286 115.8412 105.674 106.1727 110.028 111.091 107.5864 115.7492 105.7561 105.8415 110.7431 110.4593 107.8692 113.5264 113.3184 107.2756 109.1417 106.4525 106.6487 113.5092 113.2638 107.447 108.8819 106.8767 106.4133 113.5035 113.3093 107.3904 109.0183 106.4937 106.6604 107.3995 113.298 113.4804 106.6689 106.5042 109.028 107.4278 113.2796 113.5241 106.4184 106.8575 108.8813 107.2757 113.3113 113.5168 106.6561 106.4577 109.1475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 7 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 19 20 5 19 20 5 19 20 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 6 21 22 6 21 22 6 21 22 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 6 23 24 6 23 24 6 23 24 5 25 26 5 25 26 5 25 26 4 25 26 4 25 26 4 25 26 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 172.6963 -64.8272 49.647 53.2466 175.7231 -69.8027 -66.7203 55.7562 170.2304 64.7719 -172.2264 -57.9338 -173.9749 -50.9733 63.3193 -54.7756 68.2261 -177.4813 56.2082 178.3293 -67.6008 -63.1371 58.9839 173.0539 176.3955 -61.4835 52.5864 -173.1791 -50.1958 64.6459 -54.0146 68.9688 -176.1895 65.1329 -171.8837 -57.042 -66.5057 170.4362 55.9593 53.4919 -69.5661 175.9569 172.9177 49.8596 -64.6173 -173.1577 -50.1711 64.6715 65.1134 -171.9 -57.0574 -53.9969 68.9896 -176.1678 55.9024 177.9837 -67.9295 176.1188 -61.7999 52.2869 -63.4359 58.6454 172.7322 64.6212 -172.3773 -58.0801 -54.9277 68.0738 -177.629 -174.1137 -51.1122 63.1851 177.5735 -61.9811 57.2121 57.2482 177.6936 -63.1132 -61.3767 59.0687 178.2619 178.0189 -61.5082 57.6732 -60.9455 59.5274 178.7087 57.7043 178.1772 -62.6414 178.3923 57.0367 -60.0111 57.056 -64.2996 178.6525 -59.9828 178.6615 61.6137 -63.345 61.9022 179.3398 176.3215 -58.4313 59.0062 56.8928 -177.86 -60.4225 -61.2641 63.5671 -179.2058 178.9665 -56.2024 61.0248 59.9273 -175.2415 -58.0144 -62.772 62.2792 179.8003 176.6859 -58.263 59.2581 57.2243 -177.7245 -60.2034 179.8954 62.3645 -62.6713 59.3689 -58.162 176.8022 -60.1127 -177.6435 57.3206 -179.2567 63.5132 -61.3426 61.0049 -56.2253 178.9189 -58.0257 -175.2558 59.8884 179.258 61.8154 -63.4258 58.9236 -58.519 176.2398 -60.5156 -177.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 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0.00467 -0.05097 0.05596 -0.00890 -0.04457 0.07121 0.02729 -0.01685 -0.02719 -0.01825 0.00225 -0.06774 -0.08960 0.01898 0.05827 0.02308 0.05447 -0.07846 -0.06868 0.04885 -0.03258 0.07580 0.09321 0.04007 -0.02931 -0.06472 -0.06529 -0.01039 -0.03043 0.02865 -0.00592 0.00048 -0.01461 0.00335 0.01081 0.02711 -0.01249 -0.00061 -0.02620 0.01233 0.01101 -0.01329 -0.02089 0.01567 0.01160 0.02698 -0.04243 -0.00063 -0.05289 0.00671 0.00449 -0.01429 -0.00286 -0.00217 0.02604 0.00612 0.04986 -0.00365 -0.00385 0.01566 0.03172 0.03311 -0.03336 -0.01324 0.03825 0.02063 0.02906 0.03203 -0.00917 -0.00943 0.00742 -0.01121 -0.05398 0.02047 0.05180 0.04293 0.07686 0.03776 0.00653 -0.03579 -0.00713 -0.02622 -0.01282 -0.00138 -0.04315 0.01097 0.05089 0.04532 -0.03898 -0.00756 0.00243 0.05367 -0.04974 -0.00110 0.02806 0.01588 -0.05256 0.02068 -0.01823 0.00519 0.00993 -0.00490 0.01859 0.00775 -0.00077 0.03448 0.02519 0.02812 -0.00679 -0.02335 -0.01797 0.03891 0.07177 0.04330 0.00524 -0.03112 0.00075 -0.03119 0.00618 -0.05277 0.06874 0.00888 -0.06230 -0.02835 0.01400 0.00277 0.03141 -0.03219 -0.04421 0.05297 -0.05121 -0.00410 -0.03337 0.03823 -0.06351 0.06059 0.03528 -0.07026 -0.05942 0.08728 -0.02360 0.02454 0.00191 -0.05766 -0.18715 -0.14025 0.28722 0.00433 -0.04591 -0.04379 0.02487 0.18768 -0.15421 0.04734 0.26405 0.43695 -0.17913 -0.07600 -0.01725 0.26211 0.43040 0.08375 0.09822 0.07445 0.51862 -0.19414 0.41086 -0.17124 -0.10585 0.07021 -0.07581 -0.03948 0.04926 -0.39363 0.58462 0.19889 -0.04701 0.40624 -0.12412 0.33818 -0.30017 -0.15311 0.08046 -0.06627 -0.01167 0.14023 -0.18934 -0.17039 0.04134 -0.07689 -0.05711 -0.05848 0.00765 0.00579 -0.00160 0.00814 -0.00991 0.00545 -0.00403 0.00570 -0.00721 0.00616 -0.00138 -0.00247 -0.00040 0.00412 0.00561 -0.00227 -0.00107 0.00222 0.00017 -0.00023 0.00015 0.00000 0.00014 -0.00046 -0.00002 0.00018 -0.00043 0.00013 0.00101 -0.00044 0.00000 0.00004 0.00006 0.00386 0.00010 -0.00034 -0.00272 0.00083 -0.00072 -0.00236 0.00091 0.00148 -0.00129 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0.27298 -0.39959 0.17654 -0.10437 -0.07167 -0.10118 0.22127 0.37254 -0.07366 0.10085 0.25002 -0.10938 0.25328 0.00473 -0.01460 -0.04443 0.21496 0.55273 0.35187 -0.04531 -0.34878 -0.04390 -0.11203 0.04507 -0.47613 0.67791 0.08590 -0.32112 0.05518 -0.31152 0.40638 0.64440 0.26440 -0.75111 0.40465 -0.24500 0.25494 -0.40729 0.22714 -0.09973 0.16548 -0.24789 -0.01217 0.68538 -0.70554 0.17633 0.08253 0.35263 0.38272 0.64347 0.58196 -0.66146 0.25184 0.28845 0.47935 -0.45864 -0.36040 0.05225 -0.09330 -0.30511 -0.66689 0.24560 0.17180 -0.11440 -0.55722 -0.91990 -0.16278 -0.18649 0.17389 -1.21650 0.21735 -0.87118 0.30214 0.53412 -0.03852 0.11824 0.32746 0.28763 0.83587 -1.29590 -0.67461 -0.14959 -0.72482 0.40514 -1.07055 0.19609 0.04849 -0.47892 -0.33427 0.00181 0.08269 -0.12010 0.10815 0.09605 0.16361 0.01661 0.02411 -0.03891 -0.00757 -0.01479 -0.04377 0.05324 -0.03406 0.02425 -0.02575 0.07290 -0.07609 -0.01463 0.02365 0.02514 -0.06894 -0.07603 0.03678 0.00458 -0.01704 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.0043 0.0426 -0.0019 0.0428 17.0136 -91.7613 -94.1153 0.0083 0.3461 -0.0257 73.3013 -35.4736 -37.8276 0.0083 0.3461 -0.0257 0.5258 -12.6040 -0.0307 -0.2380 18.0840 -0.0572 0.0633 8.3066 0.0138 -1.0578 -5597.7156 -1141.0247 -913.3616 1.3254 -50.9004 0.2628 0.0014 -14.2075 -0.2128 -1272.2045 -1193.4907 -333.1114 0.8335 35.3205 -0.4177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.4,18.4/rA:56N4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6631305 0.1410492 0.1374036 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= 251 251 251 251 251 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 17020 NPrTT= 82302 LenC2= 14825 LenP2D= 45366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.49D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -739.915073526048 -740.048884416381 -0.133810890332 -740.356215414256 -0.307330997875 -740.368422010485 -0.012206596229 -740.374311407589 -0.005889397105 -740.374360852216 -0.000049444627 -740.374583555415 -0.000222703199 -740.374584263457 -0.000000708042 -740.374584582005 -0.000000318548 -740.374584694360 -0.000000112355 -740.374584695386 -0.000000001026 -740.374584695705 -0.000000000319 -740.374584695680 0.000000000025 -740.374584696 13 7.376509913927e+02 -4.753221372732e+03 1.737639669158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795366. IVT= 218342 IEndB= 218342 NGot= 939524096 MDV= 398215899 LenX= 398215899 LenY= 398149922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70847142e-03 1.67455107e-02 -7.48732587e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023399798 -0.000354045 -0.015221552 0.023298010 -0.000582336 0.015188297 0.019582680 0.011296655 -0.004118000 -0.019422541 0.010241528 0.004009148 0.018529275 -0.006639843 -0.001034750 -0.018455896 -0.005574038 0.001203955 0.011447282 0.003468409 0.019885382 -0.009118244 -0.011887957 0.012058159 -0.007233512 -0.007574195 -0.013565830 0.006470080 -0.007739347 0.013368717 0.010290136 -0.012018354 -0.012139474 -0.011388391 0.003679576 -0.019910519 -0.017967446 0.008099608 0.010239211 0.006392340 -0.019752001 -0.009112290 -0.009268304 0.022823679 -0.010334817 0.009235136 0.022688389 0.010581397 -0.007086522 -0.019677878 0.009314731 0.018167145 0.007904671 -0.010220009 -0.003069467 0.004240423 0.003777153 -0.000835861 -0.004607911 0.000647846 0.000765154 -0.004668945 -0.000746588 0.003176109 0.004135501 -0.003762165 -0.003428193 -0.005222425 -0.004927098 -0.005406325 0.004788014 -0.004402465 0.004318241 -0.005203081 0.005289302 0.004373189 0.004705142 0.004075050 -0.000554362 0.001078337 -0.004646237 0.001610720 -0.006430616 -0.000483244 -0.003072564 0.005917269 -0.002193834 0.003580307 0.001870631 -0.001813217 -0.000645519 0.001757360 0.004497226 0.006347842 -0.002165483 -0.000380118 0.000688390 0.001807235 -0.004524468 -0.006088957 -0.002007534 0.000521756 0.003220360 0.005887017 0.002125359 -0.003728752 0.001966925 0.001638737 0.000566473 0.001077969 0.004662231 -0.001732930 -0.006454861 0.000472249 0.005105180 -0.000265468 0.002361908 -0.000484649 0.005394252 -0.002981179 -0.003962419 -0.000124115 0.003584026 0.005351923 -0.001268042 0.003953900 -0.003551237 0.000868748 0.003570715 -0.000840075 -0.004380814 -0.003130891 0.000106223 -0.004914653 -0.001664515 -0.004275483 -0.000391495 0.003498914 -0.000214841 0.004744922 -0.003237361 0.000314240 0.004728934 0.003237541 0.004202292 -0.000469166 -0.003544620 -0.000139239 -0.004938875 0.001717569 0.000789257 -0.004381367 0.003124209 0.003521588 0.000877033 -0.003558681 -0.005370870 -0.001292053 -0.003986539 0.003903514 -0.000180533 -0.003537313 0.000539618 0.005322483 0.002937266 -0.005150308 -0.000203279 -0.002364182 0.023399798 0.007942924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -740.421222683331 -740.421284578444 -0.000061895113 -740.421941796926 -0.000657218482 -740.421940162235 0.000001634691 -740.421943751326 -0.000003589091 -740.421943817021 -0.000000065695 -740.421943830748 -0.000000013727 -740.421943831069 -0.000000000321 -740.421943831047 0.000000000022 -740.421943831 9 7.362614815253e+02 -4.653953211392e+03 1.689305489386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795366. IVT= 218342 IEndB= 218342 NGot= 939524096 MDV= 398215899 LenX= 398215899 LenY= 398149922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.347537 -14.347532 -10.189831 -10.189813 -10.176915 -10.176876 -10.176806 -10.176788 -10.172987 -10.172977 -10.156525 -10.156453 -10.114260 -10.114192 -10.107907 -10.107889 -10.106551 -10.106543 -1.144063 -1.143626 -0.984997 -0.937327 -0.937074 -0.934028 -0.931554 -0.930942 -0.898887 -0.877402 -0.840446 -0.817023 -0.815798 -0.809321 -0.798563 -0.785276 -0.750081 -0.742318 -0.710112 -0.706035 -0.688650 -0.688482 -0.673627 -0.671238 -0.669754 -0.648006 -0.640660 -0.635604 -0.623697 -0.612312 -0.608743 -0.607154 -0.598083 -0.582735 -0.579969 -0.572060 -0.572019 -0.570937 -0.570446 -0.567843 -0.565506 -0.558277 -0.558198 -0.553295 -0.553217 -0.550946 -0.549996 -0.544040 -0.542939 -0.533270 -0.531279 -0.529970 -0.529612 -0.526529 -0.525892 -0.201254 -0.197638 -0.177152 -0.166484 -0.162161 -0.158160 -0.157938 -0.154628 -0.152278 -0.147813 -0.147104 -0.144035 -0.141254 -0.137366 -0.133571 -0.130310 -0.115063 -0.109911 -0.108588 -0.095548 -0.093551 -0.092376 -0.088877 -0.088693 -0.083293 -0.080899 -0.076729 -0.072227 -0.070610 -0.063666 -0.063212 -0.060309 -0.052733 -0.047804 -0.046388 -0.045136 -0.040677 -0.038067 -0.033890 -0.033049 -0.026272 -0.023345 -0.019830 -0.016767 -0.011944 -0.010117 -0.004975 -0.003712 0.003641 0.011344 0.012187 0.014846 0.017023 0.017602 0.022534 0.034668 0.047425 0.051499 0.061080 0.063844 0.072611 0.083133 0.087952 0.088023 0.094460 0.095296 0.097883 0.103599 0.107633 0.115438 0.116911 0.120545 0.127129 0.130490 0.137777 0.141583 0.145824 0.146667 0.162253 0.174389 0.182323 0.186435 0.203242 0.208152 0.217312 0.226013 0.230150 0.231645 0.246548 0.253121 0.253583 0.259423 0.275579 0.290813 0.307834 0.323665 0.335781 0.358941 0.363392 0.366321 0.381578 0.400587 0.412350 0.486928 0.518457 0.531971 0.537888 0.565836 0.598618 0.645929 0.652302 0.658754 0.682956 0.690980 0.691424 0.715771 0.722617 0.739066 0.742366 0.743156 0.756749 0.764345 0.769197 0.771523 0.784111 0.786261 0.803415 0.826865 0.841870 0.842032 0.845279 0.846234 0.850886 0.862868 0.876333 0.886635 0.893187 0.894832 0.907850 0.923385 0.927354 0.931162 0.934647 0.939104 0.948697 0.958729 1.000662 1.020085 1.021127 1.029464 1.047482 1.054976 1.061399 1.070502 1.079852 1.093590 1.094727 1.139005 1.140294 1.156447 1.157927 1.183007 1.233087 1.376371 1.388683 22.211065 22.251340 22.299872 22.329704 22.331589 22.338681 22.344273 22.355921 22.408166 22.408562 22.411530 22.412156 22.412799 22.424438 22.425575 22.440519 31.241467 31.248934 22.050193 22.050214 15.957255 15.957256 15.957664 15.957616 15.957965 15.957922 15.957712 15.957714 15.957995 15.956224 15.956140 15.956137 15.956102 15.956100 15.956047 15.956048 1.742570 1.747698 1.371518 1.392516 1.396372 1.431413 1.412042 1.418679 1.464633 1.500259 1.431928 1.319496 1.336126 1.373366 1.433359 1.366904 1.364085 1.445308 1.045580 1.147143 1.207720 1.050342 1.246448 1.252556 1.095568 0.929330 0.991820 1.043905 1.071212 1.144728 1.134669 1.123335 1.210609 1.231847 1.136521 1.205874 1.201959 1.196872 1.153493 1.225288 1.262313 1.261106 1.161547 1.133054 1.103524 1.159572 1.104871 1.155527 1.239231 1.176380 1.229929 1.201634 1.212204 1.172428 1.150021 2.081812 1.770282 1.265644 1.370304 1.589851 1.616082 1.443872 1.525434 1.676003 1.396279 1.590477 1.752380 1.145243 1.372988 1.185945 1.415176 1.024679 1.116183 1.027885 1.139715 1.173562 1.120889 1.352221 1.277296 1.102147 1.157205 1.089235 1.266226 1.311530 1.255365 1.199072 1.019502 1.092636 1.402572 1.218567 1.144280 1.120825 1.242035 1.423052 1.358697 1.187701 1.213828 1.103117 1.329133 1.341126 1.339355 1.335485 1.144969 1.114736 1.489181 1.542016 1.049036 1.385712 1.331270 1.478494 1.256773 1.307236 1.225655 1.345842 1.553365 1.441663 1.551192 1.442334 1.534480 1.752806 1.711164 1.824812 1.851916 1.756738 1.580421 1.397808 1.767821 1.457659 1.421810 1.486247 1.821045 1.592479 1.792163 1.884368 1.768090 2.019243 1.930735 2.052275 2.257419 2.042820 2.142014 1.876721 2.140629 2.286752 2.247802 1.903797 1.796725 1.926302 1.790247 1.589990 1.954294 1.729292 1.609039 1.602719 1.659631 1.551610 1.951294 1.858897 2.240635 2.446313 2.432285 2.442709 2.443855 2.510510 2.863747 2.531378 2.952203 2.803674 3.047425 3.028428 2.972809 3.006623 2.979762 3.102798 3.007822 2.895340 2.991332 3.064486 2.991604 2.995969 3.028794 2.763700 2.723171 2.677021 2.636223 2.569835 2.587662 2.623465 2.631605 2.732356 2.668429 2.635226 2.621874 2.611953 2.601613 2.598806 2.645182 2.637691 2.626070 2.587604 2.559607 2.670300 2.581745 2.686540 2.765620 2.630888 2.771627 2.745336 2.990915 2.779612 2.755764 2.745013 2.800098 2.777998 2.786399 2.846297 2.835820 3.028240 4.249710 4.003532 57.399403 57.397145 57.412846 57.409542 57.409439 57.410692 57.412654 57.408022 57.388792 57.381934 57.382027 57.383446 57.388036 57.381597 57.381618 57.378407 80.067399 80.067992 7.362614815253D+02 PT16362.800S 2017-04-20T13:30:06.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15945 0.83077 0.82990 0.78231 0.99748 1.00428 1.00290 0.14045 0.15299 0.14743 1.15945 0.83077 0.82993 0.78218 0.99746 1.00425 1.00288 0.14042 0.15284 0.14736 1.17425 0.81407 0.73170 0.65132 0.76996 0.99015 0.90377 -0.01145 0.27863 0.10005 1.17425 0.81407 0.73168 0.65152 0.76991 0.99017 0.90380 -0.01129 0.27845 0.10074 1.17416 0.81413 0.71606 0.65430 0.86252 0.94897 0.89501 0.04431 0.19337 0.12394 1.17416 0.81413 0.71609 0.65413 0.86264 0.94881 0.89491 0.04398 0.19333 0.12629 1.17432 0.81408 0.73786 0.62660 0.83235 0.95487 0.84825 0.12881 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0.93305 0.10907 0.23295 0.19030 1.17417 0.81437 0.72082 0.72147 0.85635 0.94555 0.93275 0.10827 0.23377 0.19030 1.17417 0.81437 0.72104 0.71689 0.93549 0.85394 0.94337 0.19697 0.11051 0.23149 1.17417 0.81438 0.72088 0.71870 0.94513 0.89558 0.89345 0.22783 0.15471 0.15744 0.51182 0.22396 0.51190 0.22147 0.51191 0.22151 0.51182 0.22386 0.51247 0.25258 0.51249 0.25055 0.51247 0.25259 0.51250 0.25032 0.51193 0.21368 0.51266 0.22766 0.51117 0.21902 0.51424 0.23264 0.51284 0.22396 0.51399 0.24090 0.51285 0.22400 0.51401 0.24061 0.51119 0.21908 0.51419 0.23289 0.51194 0.21378 0.51266 0.22781 0.51002 0.25256 0.50901 0.24277 0.50079 0.21506 0.51108 0.26760 0.50824 0.23396 0.50126 0.21768 0.50841 0.24440 0.50865 0.24121 0.50128 0.22217 0.50129 0.22216 0.50865 0.24127 0.50843 0.24430 0.50126 0.21761 0.50822 0.23422 0.51109 0.26765 0.50079 0.21503 0.50900 0.24283 0.51004 0.25257 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.113483 -0.113511 -0.355730 -0.355464 -0.403408 -0.403638 -0.302030 -0.299792 -0.298977 -0.299123 -0.299856 -0.301806 -0.702292 -0.698441 -0.697651 -0.697822 -0.698250 -0.702263 0.264222 0.266631 0.266587 0.264320 0.234942 0.236970 0.234939 0.237182 0.274392 0.259679 0.269812 0.253123 0.263199 0.245112 0.263147 0.245376 0.269725 0.252921 0.274286 0.259534 0.237423 0.248221 0.284146 0.221320 0.257791 0.281055 0.247185 0.250135 0.276552 0.276554 0.250087 0.247266 0.281133 0.257564 0.221264 0.284176 0.248178 0.237394 2.00000 1.85234251e-03 3.77518809e-02 2.52499460e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0047 0.0960 0.0006 0.0961 27.0251 -90.3199 -93.3767 -0.8306 2.1909 0.0115 79.2490 -38.0961 -41.1529 -0.8306 2.1909 0.0115 0.6841 -8.1141 0.1281 -0.4513 29.1690 0.2987 -0.0082 3.2307 -0.1051 -1.4382 -5976.1225 -1196.3511 -995.2837 14.3039 -102.2652 17.3493 -2.6572 -81.4954 -0.0455 -1344.4463 -1279.1838 -351.6422 0.8210 60.5944 8.3950 0 -740.4219438 7.506E-9 1.579E-5 58.9196577,-28.3234999,-30.5961578,-0.6175573,1.6288481,0.0085669 C01 [X(C16H38N2)] 0.0013226 0.0353742 0.0006702 @ -0.000054035 -0.000015265 -0.000024276 0.000013364 -0.000007705 0.000010806 0.000053781 0.000028813 -0.000007750 -0.000012818 0.000018552 0.000023641 -0.000027070 -0.000008920 -0.000002914 0.000033641 -0.000010318 0.000010121 0.000027438 0.000035159 0.000009063 -0.000014368 -0.000015285 0.000028233 -0.000021168 -0.000013134 0.000009428 0.000032701 -0.000011910 -0.000010473 0.000021139 0.000002291 -0.000017985 -0.000028502 0.000021537 0.000012781 0.000002800 -0.000001925 -0.000021295 0.000011528 -0.000025696 -0.000003676 -0.000012316 -0.000022905 -0.000009015 0.000010926 -0.000026678 -0.000005237 -0.000030355 -0.000007882 -0.000002686 0.000010685 0.000004856 -0.000002133 -0.000006991 0.000027289 0.000016107 -0.000011039 -0.000007669 0.000015997 0.000021857 -0.000011820 0.000007741 -0.000014051 0.000018574 -0.000024846 0.000006385 -0.000013406 -0.000011093 -0.000010271 0.000015639 -0.000003220 -0.000010619 -0.000015504 0.000016591 0.000011343 0.000006784 0.000009132 -0.000015819 -0.000000374 -0.000010046 0.000001859 0.000026272 -0.000011844 0.000002148 -0.000008853 0.000026267 0.000000244 0.000006359 -0.000029585 0.000007542 -0.000004804 0.000026365 0.000002882 -0.000017529 -0.000008342 -0.000004852 -0.000008566 -0.000016844 -0.000006298 0.000005614 0.000011637 -0.000006280 -0.000008311 -0.000008384 -0.000026722 0.000011228 0.000008617 0.000007490 0.000005393 0.000019350 0.000000030 -0.000000728 0.000004308 0.000029351 -0.000009997 0.000003004 -0.000008989 0.000019083 -0.000007602 -0.000013916 -0.000009355 0.000003131 -0.000011241 -0.000015491 -0.000010659 -0.000014819 -0.000000149 -0.000000325 0.000020282 -0.000010515 -0.000009846 0.000009178 0.000010576 0.000001840 -0.000010033 0.000010817 0.000013333 0.000002429 0.000015300 -0.000007277 -0.000001534 0.000026101 0.000007205 0.000003404 0.000007830 -0.000020354 -0.000009561 0.000004262 0.000002803 0.000000366 -0.000011680 0.000007959 0.000016469 -0.000000324 -0.000011723 0.000005113 -0.000007585 0.000017627 0.000016814 -0.000000652 -0.000010090 0.000018676 0.000019126 -0.000006264 -0.000018195 -0.000016520 -0.000007304 220.18459999999993 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.4,18.4/rA:56N4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000014027 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C16H38N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.18459999999993 2 1 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.4,18.4/rA:56N4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31071.inp" -scrdir="/scratch/" chk=000014027-Freq.chk nprocshared=4 mem=3GB #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 000014027 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000122 0.000029 0.017586 0.006152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.9643255170 256 584 256 73 73 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 56 56 56 1.00e+00 60 F C16H38N2(2+) 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 0 220.18459999999993 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.4,18.4/rA:56N4N4CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s7;s8;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6631305 0.1410492 0.1374037 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= 17020 NPrTT= 82302 LenC2= 14825 LenP2D= 45366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.49D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -739.972093042188 -740.075209806677 -0.103116764489 -740.393834082375 -0.318624275698 -740.414716506559 -0.020882424184 -740.421245746335 -0.006529239776 -740.421306540563 -0.000060794228 -740.421311024798 -0.000004484235 -740.421940864532 -0.000629839734 -740.421943525208 -0.000002660676 -740.421943524658 0.000000000550 -740.421943563891 -0.000000039233 -740.421943566860 -0.000000002969 -740.421943567089 -0.000000000230 -740.421943567239 -0.000000000149 -740.421943567 14 7.362614625617e+02 -4.653953269489e+03 1.689305537843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218782 IEndB= 218782 NGot= 402653184 MDV= 402516835 LenX= 402516835 LenY= 402450858 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652364 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= 740000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.49D+02 2.16D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 9.22D+00 3.62D-01. 168 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.12D-02 7.88D-03. 168 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.07D-06 7.76D-05. 47 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.22D-11 4.59D-07. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.68D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 722 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.796 -0.013 173.350 1.074 0.002 167.374 283.101 -0.004 277.151 0.485 -0.003 275.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7289.100S 2017-04-20T14:02:29.000+02:00 -14.34753 -14.34753 -10.18983 -10.18981 -10.17691 -10.17688 -10.17680 -10.17679 -10.17299 -10.17298 -10.15653 -10.15645 -10.11426 -10.11419 -10.10791 -10.10789 -10.10655 -10.10654 -1.14406 -1.14363 -0.98500 -0.93733 -0.93707 -0.93403 -0.93155 -0.93094 -0.89889 -0.87740 -0.84045 -0.81702 -0.81580 -0.80932 -0.79856 -0.78528 -0.75008 -0.74232 -0.71011 -0.70603 -0.68865 -0.68848 -0.67363 -0.67124 -0.66975 -0.64801 -0.64066 -0.63560 -0.62370 -0.61231 -0.60874 -0.60715 -0.59808 -0.58274 -0.57997 -0.57206 -0.57202 -0.57094 -0.57045 -0.56784 -0.56551 -0.55828 -0.55820 -0.55329 -0.55322 -0.55095 -0.55000 -0.54404 -0.54294 -0.53327 -0.53128 -0.52997 -0.52961 -0.52653 -0.52589 -0.20125 -0.19764 -0.17715 -0.16648 -0.16216 -0.15816 -0.15794 -0.15463 -0.15228 -0.14781 -0.14710 -0.14403 -0.14125 -0.13737 -0.13357 -0.13031 -0.11506 -0.10991 -0.10859 -0.09555 -0.09355 -0.09237 -0.08888 -0.08870 -0.08329 -0.08090 -0.07673 -0.07223 -0.07061 -0.06367 -0.06321 -0.06031 -0.05273 -0.04780 -0.04639 -0.04514 -0.04068 -0.03807 -0.03389 -0.03305 -0.02627 -0.02334 -0.01983 -0.01677 -0.01194 -0.01012 -0.00498 -0.00371 0.00364 0.01134 0.01219 0.01485 0.01702 0.01760 0.02253 0.03467 0.04742 0.05150 0.06108 0.06384 0.07261 0.08313 0.08795 0.08802 0.09446 0.09530 0.09788 0.10360 0.10763 0.11544 0.11691 0.12054 0.12713 0.13049 0.13778 0.14158 0.14582 0.14667 0.16225 0.17439 0.18232 0.18643 0.20324 0.20815 0.21731 0.22601 0.23015 0.23164 0.24655 0.25312 0.25358 0.25942 0.27558 0.29081 0.30784 0.32366 0.33578 0.35894 0.36339 0.36632 0.38158 0.40059 0.41235 0.48693 0.51846 0.53197 0.53789 0.56584 0.59862 0.64593 0.65230 0.65876 0.68296 0.69098 0.69142 0.71577 0.72262 0.73907 0.74237 0.74316 0.75675 0.76434 0.76920 0.77152 0.78411 0.78626 0.80341 0.82687 0.84187 0.84203 0.84528 0.84623 0.85088 0.86287 0.87633 0.88663 0.89319 0.89483 0.90785 0.92339 0.92735 0.93116 0.93465 0.93910 0.94870 0.95873 1.00066 1.02008 1.02113 1.02946 1.04748 1.05497 1.06140 1.07050 1.07985 1.09359 1.09473 1.13900 1.14030 1.15645 1.15793 1.18301 1.23309 1.37637 1.38868 22.21107 22.25134 22.29987 22.32970 22.33159 22.33868 22.34427 22.35592 22.40817 22.40856 22.41153 22.41216 22.41280 22.42444 22.42557 22.44052 31.24147 31.24894 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.113425 -0.113540 -0.355784 -0.355437 -0.403388 -0.403655 -0.302053 -0.299777 -0.298953 -0.299179 -0.299853 -0.301792 -0.702312 -0.698447 -0.697665 -0.697801 -0.698266 -0.702274 0.264232 0.266638 0.266588 0.264320 0.234933 0.236969 0.234940 0.237176 0.274394 0.259684 0.269800 0.253117 0.263193 0.245108 0.263162 0.245397 0.269726 0.252936 0.274285 0.259534 0.237430 0.248224 0.284150 0.221320 0.257793 0.281057 0.247183 0.250135 0.276552 0.276553 0.250082 0.247264 0.281136 0.257566 0.221267 0.284176 0.248182 0.237397 2.00000 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 N N C C C C C C C C C C C C C C C C -0.113425 -0.113540 0.175086 0.175470 0.068514 0.068462 0.232025 0.223141 0.209347 0.209380 0.222809 0.232027 0.067492 0.061723 0.076205 0.076098 0.061703 0.067481 2.00000 1.09512300e-03 -3.53852091e-02 -3.16399130e-04 2.06795657e+02 -1.25153869e-02 1.73350341e+02 1.07358383e+00 2.31553769e-03 1.67374125e+02 -0.0008 0.0002 0.0005 5.4213 7.6977 18.2879 19.3839 32.6805 53.4173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2519 32.6476 53.3600 69.9770 91.0348 102.3487 103.6088 114.8308 120.9937 128.3102 141.5172 142.3699 159.2914 171.0392 200.4562 229.4496 248.6033 256.6573 256.9622 263.4381 265.3240 295.8255 296.1049 312.2584 332.7638 340.6760 350.3685 365.7156 366.6381 381.5351 387.6319 441.6970 454.5621 471.7027 491.6629 548.7837 570.4456 666.5409 671.2661 744.8051 767.6013 771.1127 772.0859 785.2721 788.8949 795.1263 807.8545 838.5361 861.0357 861.1883 865.2125 914.1038 922.8291 951.5920 1007.3200 1008.4864 1021.6775 1023.7026 1025.5529 1029.1235 1039.2191 1043.2327 1067.3606 1073.8623 1076.6463 1079.4817 1089.7170 1111.7458 1121.1811 1140.8471 1151.0552 1162.5694 1169.7081 1171.0106 1179.7442 1186.1859 1222.9726 1271.7758 1281.9452 1284.3604 1287.7076 1288.5550 1291.2966 1310.5084 1318.9771 1335.5745 1337.0626 1346.5358 1352.3000 1358.6731 1368.8743 1369.8219 1375.5670 1376.9015 1385.4874 1390.7823 1415.4967 1416.2442 1416.5917 1416.7281 1419.8435 1420.0146 1461.6004 1462.4608 1470.0102 1472.2631 1474.1510 1475.0493 1475.8141 1476.8248 1479.2597 1480.2432 1482.9207 1483.4522 1486.2891 1486.5125 1487.8495 1490.5668 1492.0831 1492.6302 1497.9368 1497.9846 1502.2317 1504.7533 2999.0075 3006.2355 3006.3155 3006.9159 3007.5706 3007.5973 3010.7608 3010.8110 3029.7621 3030.8122 3035.3533 3035.6583 3038.5086 3038.5797 3045.1157 3045.3190 3049.4750 3069.2039 3090.9364 3091.3525 3093.2939 3093.7491 3094.5783 3094.8432 3096.6164 3096.9563 3098.1644 3098.6039 3100.2275 3102.0680 3102.7230 3104.1786 3119.7198 3119.9080 3121.2735 3121.3532 3125.2725 3125.3423 3.1633 3.3365 3.2852 2.3863 2.4294 1.8924 2.0388 1.7035 2.1308 2.3379 2.1680 2.1176 2.4878 2.2571 2.9954 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