Gaussian 09 GINC-KIMIK2121 CBGUSER 000131606 EM64L-G09RevD.01 16-Jul-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 336.27989999999977 0 1 AuxInfo=1/0/N:18,19,25,15,16,12,13,8,11,20,21,22,23,9,10,7,17,24,14,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/CRV:10.3,11.3,12.3,13.3,17.3,18.3,23.1,24.1/rA:59SOO1O1NNCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s5;s5;s8;s9;s10;s2s11;s12;s13;s14;s15;s16;s17;s17;s20;s21;s6s22s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s2;s22;s23;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-561.inp" -scrdir="/scratch/" chk=000131606.chk nprocshared=8 mem=21GB #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 000131606 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 2 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 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 3 4 6 25 14 53 7 9 10 24 56 8 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 18 41 42 19 43 44 20 21 45 46 47 48 49 50 22 51 23 52 24 54 24 55 57 58 59 1.4511 1.4495 1.7222 1.779 1.4289 0.9724 1.459 1.4637 1.4637 1.4276 1.029 1.5291 1.0952 1.0983 1.5315 1.0973 1.094 1.5277 1.0984 1.0955 1.5277 1.0983 1.096 1.5366 1.0983 1.0967 1.5291 1.0977 1.0947 1.5292 1.0978 1.095 1.5109 1.0968 1.5203 1.0962 1.0962 1.5203 1.0962 1.0963 1.395 1.3948 1.0947 1.0945 1.0946 1.0948 1.0946 1.0947 1.3947 1.0867 1.3948 1.0865 1.3949 1.087 1.3948 1.0868 1.0916 1.091 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 14 7 7 9 1 1 24 5 5 5 8 8 26 7 7 7 11 11 28 5 5 5 12 12 30 5 5 5 13 13 32 8 8 8 14 14 34 9 9 9 15 15 36 10 10 10 16 16 38 2 2 2 11 11 17 12 12 12 18 18 41 13 13 13 19 19 43 14 14 20 15 15 15 45 45 46 16 16 16 48 48 49 17 17 22 17 17 23 20 20 24 21 21 24 6 6 22 1 1 1 57 57 58 1 1 1 1 1 1 2 5 5 5 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 6 25 6 25 25 53 9 10 10 24 56 56 8 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 11 17 40 17 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 21 21 45 46 47 46 47 47 48 49 50 49 50 50 22 51 51 23 52 52 24 54 54 24 55 55 22 23 23 57 58 59 58 59 59 120.5558 108.4295 106.8602 110.9412 107.8692 100.1706 107.545 110.5821 110.5819 110.324 118.2044 115.0903 113.9046 111.0571 112.3979 111.2697 106.6409 109.8183 105.4078 111.0774 108.6484 110.615 109.0471 111.1152 106.175 110.3282 111.0409 111.6528 110.6563 106.9481 106.0675 110.3209 111.243 111.4284 110.8613 106.789 106.0376 113.1469 109.4712 111.0592 108.6437 109.2077 104.9641 111.1848 109.396 111.9693 109.324 108.127 106.7103 111.1836 109.4209 111.6697 109.3342 108.3274 106.7837 109.0282 107.9566 106.9185 113.8686 108.9528 109.8814 111.5074 109.8444 109.9185 109.1888 109.0344 107.2449 111.5069 109.8551 109.8897 109.2058 109.0203 107.2612 120.0069 119.9984 119.9947 111.0093 110.2498 111.0167 108.0739 108.3146 108.0696 110.983 110.2544 111.0273 108.0584 108.3276 108.0836 120.0024 120.8351 119.1625 120.0051 121.1153 118.877 119.9972 119.3711 120.6316 119.9954 119.1082 120.8912 119.9986 119.9963 120.0052 109.0448 109.3426 107.8655 111.2063 109.7136 109.6008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 25 25 3 3 3 4 4 4 6 6 6 53 53 53 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 56 56 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 2 2 11 11 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 21 21 14 14 20 20 17 17 51 51 17 17 52 52 20 20 54 54 21 21 55 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 13 13 13 13 13 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 6 6 25 25 25 25 25 25 25 25 25 14 14 14 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 24 24 24 24 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 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 56 24 56 24 56 57 58 59 57 58 59 57 58 59 11 17 40 8 26 27 8 26 27 12 30 31 12 30 31 13 32 33 13 32 33 22 23 22 23 11 28 29 11 28 29 11 28 29 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 2 17 40 2 17 40 2 17 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 21 20 21 20 21 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 22 51 22 51 23 52 23 52 24 54 24 54 24 55 24 55 6 23 6 23 6 22 6 22 -169.0244 51.615 -34.4945 -173.8552 79.2367 -60.124 -55.8355 -177.6211 63.2555 173.1808 51.3952 -67.7282 57.1178 -64.6678 176.2088 -57.8747 177.9509 59.7713 157.4997 38.1213 -79.8352 -79.999 160.6226 42.6661 -77.3515 45.7129 163.8623 159.9967 -76.939 41.2104 157.3453 -79.1926 38.9057 -80.0027 43.4593 161.5577 -109.3606 70.6406 30.46 -149.5388 -59.1794 -179.1261 64.7016 63.5876 -56.359 -172.5313 177.3206 57.3739 -58.7984 178.9483 -59.7259 55.7173 -61.3424 59.9834 175.4266 55.3527 176.6786 -67.8783 179.1307 -60.0254 58.0564 55.8423 176.6862 -65.232 -59.2514 61.5925 179.6743 179.1312 -59.9964 58.0088 55.4478 176.3203 -65.6745 -59.6264 61.2461 179.2513 -179.2113 -58.5996 64.4351 58.9974 179.6091 -57.3562 -54.964 65.6478 -171.3175 178.5562 -60.2591 57.5159 57.6699 178.8546 -63.3703 -58.1415 63.0432 -179.1817 178.5527 -60.2341 57.55 57.6292 178.8424 -63.3734 -58.385 62.8282 -179.3876 -115.7806 64.1446 123.0091 -57.0657 0.4827 -179.5921 -60.2214 -179.9514 60.3193 178.2129 58.4829 -61.2464 61.3332 -58.3968 -178.1261 -60.2767 -179.9734 60.2699 178.1328 58.4361 -61.3206 61.2319 -58.4648 -178.2214 179.9373 -0.1166 0.0121 179.9582 -179.9467 -0.543 -0.0215 179.3822 0.0001 179.8975 -179.9469 -0.0495 0.0186 179.1884 -179.3984 -0.2286 179.9982 -0.003 0.1021 -179.8991 179.9925 -0.0064 0.8377 -179.1611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 121904 LenC2= 20411 LenP2D= 60388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.82D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00184 0.00295 0.00325 0.00363 0.00394 0.00410 0.00452 0.00479 0.00497 0.00527 0.00852 0.00904 0.00990 0.01218 0.01327 0.01564 0.01689 0.01843 0.02023 0.02143 0.02158 0.02168 0.02177 0.02203 0.02316 0.02632 0.02740 0.03504 0.03552 0.03569 0.03586 0.03734 0.04270 0.04395 0.04744 0.04809 0.04841 0.04855 0.04866 0.04879 0.04942 0.05140 0.05173 0.05528 0.05538 0.05548 0.05588 0.05617 0.05639 0.06001 0.06536 0.06690 0.06900 0.08008 0.08185 0.08284 0.08352 0.08390 0.08409 0.08490 0.08636 0.08679 0.09377 0.09490 0.09572 0.10762 0.12137 0.12238 0.12248 0.12287 0.12374 0.12621 0.12943 0.13048 0.13103 0.13383 0.13637 0.15658 0.15901 0.15951 0.15985 0.16000 0.16000 0.16002 0.16008 0.16018 0.16034 0.16076 0.16132 0.16446 0.16483 0.18093 0.18447 0.18783 0.20034 0.21038 0.21853 0.21913 0.21937 0.22025 0.22089 0.22393 0.22822 0.22956 0.23534 0.23683 0.24196 0.24821 0.25172 0.26432 0.27333 0.27953 0.29094 0.29550 0.29554 0.29641 0.29788 0.29880 0.30189 0.30703 0.31272 0.31982 0.33216 0.33847 0.33881 0.33910 0.33935 0.33955 0.34016 0.34056 0.34070 0.34103 0.34108 0.34138 0.34173 0.34225 0.34234 0.34249 0.34263 0.34274 0.34283 0.34298 0.34323 0.34419 0.34466 0.34548 0.34617 0.34663 0.34780 0.34900 0.35181 0.35219 0.35245 0.35260 0.36619 0.37508 0.37853 0.40667 0.41722 0.42559 0.42794 0.42960 0.46457 0.46591 0.46602 0.47485 0.52773 0.64028 0.84130 0.95149 RFO step: Lambda=-2.66946592D-08. 1 2 3 0.00200583 0.00000289 0.00000000 0.00000141 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 3.06603 3.06433 3.66452 3.64492 2.79964 1.87374 2.80646 2.80886 2.81054 2.69048 1.95769 2.92516 2.09117 2.11404 2.91507 2.09798 2.09317 2.91666 2.11847 2.09103 2.91748 2.11766 2.09240 2.92873 2.10307 2.08984 2.92153 2.09326 2.09645 2.92266 2.09331 2.09470 2.87367 2.10320 2.91752 2.09684 2.09644 2.91911 2.09671 2.10029 2.67476 2.68353 2.09045 2.08909 2.09107 2.09050 2.09096 2.09063 2.66589 2.07244 2.65603 2.06794 2.68974 2.07453 2.69277 2.06672 2.07598 2.07591 2.07593 2.13728 1.83186 1.88812 1.86203 1.86319 1.86615 1.89128 1.98199 1.97550 1.97295 2.02982 1.81675 2.01517 1.96373 1.88920 1.94677 1.89458 1.90792 1.85780 1.95270 1.89789 1.91009 1.92762 1.91219 1.86101 1.97669 1.94597 1.88288 1.90970 1.88957 1.85391 1.97445 1.94146 1.88802 1.91042 1.89211 1.85258 1.99738 1.89772 1.89411 1.88845 1.91143 1.87075 1.96628 1.89211 1.92143 1.92141 1.90230 1.85719 1.96662 1.89742 1.91730 1.92422 1.90163 1.85327 1.92064 1.85292 1.91084 1.97183 1.90020 1.90651 1.96779 1.90912 1.90748 1.91154 1.91029 1.85416 1.96883 1.90551 1.90733 1.91561 1.91532 1.84725 2.11505 2.09325 2.07480 1.93685 1.94612 1.93743 1.88142 1.87824 1.88101 1.94739 1.94699 1.93088 1.88388 1.87675 1.87479 2.10827 2.08836 2.08655 2.11250 2.07441 2.09524 2.09390 2.09769 2.09112 2.09171 2.11802 2.07332 2.12749 2.07061 2.08438 1.85307 1.86087 1.83449 1.97708 1.96600 1.95962 2.91459 0.67698 -1.07699 2.96859 0.91159 -1.32602 -0.75633 -2.86929 1.33058 -3.08692 1.08331 -1.00000 1.20847 -0.90448 -2.98780 -0.80107 -2.94041 1.28678 2.59698 0.50345 -1.53475 -1.40611 2.78354 0.74535 -1.34964 0.81332 2.84252 2.65219 -1.46804 0.56117 2.59927 -1.52522 0.50295 -1.39931 0.75939 2.78755 -1.97082 1.21154 0.16582 -2.93501 -1.12130 3.02806 1.00145 0.96912 -1.16471 3.09187 2.98889 0.85506 -1.17155 3.03560 -1.13418 0.89519 -1.13085 0.98256 3.01192 0.91406 3.02747 -1.22635 3.13286 -1.01947 1.00555 0.95021 3.08107 -1.17710 -1.06313 1.06773 3.09274 3.03399 -1.11078 0.91028 0.85833 2.99674 -1.26539 -1.15521 0.98320 3.00426 3.05597 -1.15965 0.96166 0.93745 3.00502 -1.15686 -1.09623 0.97134 3.09265 3.13821 -1.01362 1.00963 1.02398 -3.12785 -1.10461 -1.00688 1.12448 -3.13546 3.06500 -1.08351 0.92938 0.94171 3.07639 -1.19391 -1.08561 1.04907 3.06195 -2.29144 0.86508 1.88516 -1.24150 -0.23257 2.92395 -1.03867 -3.13637 1.04923 3.11452 1.01682 -1.08076 1.08833 -1.00937 -3.10695 -1.08091 3.09361 1.00771 3.07328 0.96460 -1.12129 1.05022 -1.05845 3.13884 -3.10260 0.03736 0.02422 -3.11901 3.13490 -0.05538 0.00790 3.10080 -0.04452 3.13034 3.09871 -0.00962 -0.01934 3.10430 -3.11166 0.01198 -3.06796 0.03256 0.04050 3.14101 3.10090 -0.00096 -0.02320 -3.12506 0.00002 0.00009 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00010 0.00005 -0.00008 -0.00005 -0.00003 -0.00001 0.00001 0.00020 0.00027 0.00006 -0.00022 -0.00004 -0.00014 0.00006 0.00005 0.00006 0.00001 -0.00013 -0.00004 0.00012 -0.00007 -0.00003 -0.00003 0.00001 0.00000 0.00010 0.00004 -0.00005 -0.00007 -0.00001 -0.00002 -0.00005 -0.00004 0.00018 -0.00011 0.00006 -0.00002 0.00003 -0.00005 0.00010 -0.00005 0.00001 -0.00004 -0.00005 0.00004 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00010 0.00007 0.00006 0.00002 0.00001 0.00012 -0.00005 -0.00006 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00005 -0.00005 -0.00006 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00006 0.00009 -0.00008 0.00009 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00007 0.00009 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00007 0.00009 -0.00002 -0.00002 0.00001 0.00154 0.00191 0.00166 0.00204 0.00161 0.00198 -0.00002 0.00003 0.00001 -0.00007 -0.00002 -0.00005 0.00000 0.00005 0.00003 0.00033 0.00033 0.00028 -0.00011 -0.00019 -0.00020 0.00042 0.00034 0.00033 0.00019 0.00021 0.00018 -0.00044 -0.00043 -0.00046 -0.00108 -0.00129 -0.00123 -0.00048 -0.00069 -0.00064 0.00110 0.00103 0.00073 0.00066 0.00030 0.00031 0.00037 0.00040 0.00041 0.00047 0.00028 0.00030 0.00035 0.00095 0.00087 0.00085 0.00092 0.00084 0.00082 0.00091 0.00083 0.00081 -0.00010 -0.00008 -0.00006 -0.00018 -0.00015 -0.00013 -0.00011 -0.00008 -0.00006 0.00013 0.00018 0.00014 0.00030 0.00035 0.00031 0.00036 0.00041 0.00037 -0.00033 -0.00022 -0.00026 -0.00024 -0.00013 -0.00017 -0.00017 -0.00006 -0.00010 0.00007 0.00008 0.00006 0.00004 0.00005 0.00003 0.00001 0.00002 0.00000 -0.00009 -0.00013 -0.00009 -0.00009 -0.00013 -0.00009 -0.00019 -0.00023 -0.00019 -0.00328 -0.00298 -0.00333 -0.00303 -0.00327 -0.00297 -0.00012 -0.00014 -0.00013 -0.00012 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 0.00037 0.00053 0.00052 0.00038 0.00054 0.00053 0.00042 0.00059 0.00057 0.00041 0.00042 0.00011 0.00012 -0.00042 -0.00045 -0.00012 -0.00015 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00008 0.00007 0.00012 -0.00014 -0.00008 -0.00015 -0.00008 0.00013 0.00006 0.00009 0.00002 3.06604 3.06448 3.66467 3.64483 2.79951 1.87371 2.80628 2.80878 2.81045 2.69053 1.95771 2.92518 2.09118 2.11404 2.91504 2.09799 2.09316 2.91667 2.11847 2.09103 2.91752 2.11761 2.09241 2.92883 2.10307 2.08983 2.92153 2.09325 2.09644 2.92262 2.09330 2.09471 2.87369 2.10319 2.91750 2.09683 2.09644 2.91911 2.09671 2.10027 2.67478 2.68350 2.09044 2.08908 2.09107 2.09050 2.09098 2.09059 2.66587 2.07244 2.65605 2.06791 2.68975 2.07453 2.69272 2.06669 2.07598 2.07590 2.07592 2.13738 1.83192 1.88805 1.86198 1.86316 1.86614 1.89129 1.98219 1.97577 1.97301 2.02960 1.81671 2.01503 1.96379 1.88924 1.94683 1.89460 1.90779 1.85776 1.95281 1.89782 1.91005 1.92759 1.91220 1.86101 1.97679 1.94601 1.88283 1.90963 1.88956 1.85389 1.97439 1.94143 1.88820 1.91031 1.89217 1.85256 1.99740 1.89767 1.89421 1.88840 1.91143 1.87070 1.96622 1.89215 1.92141 1.92144 1.90230 1.85720 1.96661 1.89739 1.91719 1.92429 1.90169 1.85329 1.92064 1.85304 1.91079 1.97177 1.90017 1.90653 1.96782 1.90910 1.90747 1.91154 1.91029 1.85415 1.96889 1.90550 1.90737 1.91555 1.91526 1.84726 2.11500 2.09327 2.07482 1.93686 1.94612 1.93742 1.88142 1.87824 1.88101 1.94736 1.94693 1.93098 1.88380 1.87683 1.87479 2.10825 2.08839 2.08654 2.11248 2.07434 2.09534 2.09391 2.09767 2.09113 2.09173 2.11799 2.07333 2.12753 2.07058 2.08437 1.85308 1.86080 1.83457 1.97706 1.96598 1.95963 2.91613 0.67890 -1.07533 2.97063 0.91319 -1.32404 -0.75635 -2.86926 1.33059 -3.08699 1.08329 -1.00005 1.20848 -0.90443 -2.98777 -0.80074 -2.94008 1.28705 2.59687 0.50325 -1.53495 -1.40569 2.78388 0.74568 -1.34944 0.81353 2.84270 2.65175 -1.46847 0.56071 2.59819 -1.52651 0.50171 -1.39979 0.75870 2.78692 -1.96973 1.21257 0.16654 -2.93435 -1.12100 3.02837 1.00182 0.96952 -1.16430 3.09234 2.98917 0.85536 -1.17120 3.03655 -1.13331 0.89604 -1.12993 0.98340 3.01275 0.91497 3.02830 -1.22555 3.13275 -1.01955 1.00549 0.95003 3.08092 -1.17723 -1.06324 1.06764 3.09268 3.03413 -1.11060 0.91041 0.85864 2.99709 -1.26508 -1.15485 0.98361 3.00462 3.05564 -1.15986 0.96140 0.93721 3.00489 -1.15703 -1.09640 0.97128 3.09255 3.13829 -1.01354 1.00969 1.02402 -3.12780 -1.10458 -1.00687 1.12450 -3.13546 3.06490 -1.08364 0.92929 0.94162 3.07627 -1.19399 -1.08581 1.04884 3.06176 -2.29472 0.86210 1.88184 -1.24453 -0.23584 2.92098 -1.03879 -3.13651 1.04910 3.11440 1.01668 -1.08089 1.08821 -1.00950 -3.10707 -1.08054 3.09414 1.00823 3.07366 0.96515 -1.12076 1.05064 -1.05786 3.13941 -3.10219 0.03777 0.02433 -3.11889 3.13449 -0.05583 0.00777 3.10064 -0.04453 3.13034 3.09869 -0.00963 -0.01930 3.10438 -3.11159 0.01209 -3.06810 0.03248 0.04035 3.14093 3.10103 -0.00090 -0.02312 -3.12504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000007 0.008842 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.053451e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 2 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 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 3 4 6 25 14 53 7 9 10 24 56 8 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 18 41 42 19 43 44 20 21 45 46 47 48 49 50 22 51 23 52 24 54 24 55 57 58 59 1.6225 1.6216 1.9392 1.9288 1.4815 0.9915 1.4851 1.4864 1.4873 1.4237 1.036 1.5479 1.1066 1.1187 1.5426 1.1102 1.1077 1.5434 1.121 1.1065 1.5439 1.1206 1.1073 1.5498 1.1129 1.1059 1.546 1.1077 1.1094 1.5466 1.1077 1.1085 1.5207 1.113 1.5439 1.1096 1.1094 1.5447 1.1095 1.1114 1.4154 1.4201 1.1062 1.1055 1.1065 1.1062 1.1065 1.1063 1.4107 1.0967 1.4055 1.0943 1.4233 1.0978 1.425 1.0937 1.0986 1.0985 1.0985 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 6 14 7 7 9 1 1 24 5 5 5 8 8 26 7 7 7 11 11 28 5 5 5 12 12 30 5 5 5 13 13 32 8 8 8 14 14 34 9 9 9 15 15 36 10 10 10 16 16 38 2 2 2 11 11 17 12 12 12 18 18 41 13 13 13 19 19 43 14 14 20 15 15 15 45 45 46 16 16 16 48 48 49 17 17 22 17 17 23 20 20 24 21 21 24 6 6 22 1 1 1 57 57 58 1 1 1 1 1 1 2 5 5 5 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 6 25 6 25 25 53 9 10 10 24 56 56 8 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 11 17 40 17 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 21 21 45 46 47 46 47 47 48 49 50 49 50 50 22 51 51 23 52 52 24 54 54 24 55 55 22 23 23 57 58 59 58 59 59 122.4571 104.958 108.1814 106.6865 106.7527 106.9225 108.3624 113.5597 113.1876 113.0419 116.3001 104.092 115.4608 112.5133 108.243 111.5419 108.5517 109.316 106.4442 111.8813 108.741 109.4399 110.4444 109.5605 106.628 113.2561 111.4956 107.881 109.4178 108.2642 106.2211 113.1274 111.2375 108.1754 109.4588 108.4099 106.1451 114.4414 108.7311 108.5244 108.1999 109.5168 107.1858 112.6595 108.4101 110.0897 110.0886 108.9937 106.4094 112.6792 108.7142 109.8529 110.2498 108.9551 106.1846 110.0443 106.1647 109.4829 112.9776 108.8733 109.2352 112.746 109.3844 109.2904 109.5231 109.4515 106.2355 112.8055 109.1779 109.2818 109.7563 109.7399 105.8395 121.1833 119.9341 118.8772 110.9735 111.5047 111.0063 107.7972 107.6154 107.774 111.5774 111.5541 110.6315 107.9381 107.5297 107.4178 120.7951 119.6543 119.5505 121.0376 118.855 120.0486 119.9716 120.1888 119.8122 119.8461 121.3537 118.7925 121.8962 118.637 119.4261 106.1729 106.6199 105.1084 113.2781 112.6434 112.2778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 25 25 3 3 3 4 4 4 6 6 6 53 53 53 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 56 56 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 2 2 11 11 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 21 21 14 14 20 20 17 17 51 51 17 17 52 52 20 20 54 54 21 21 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 13 13 13 13 13 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 6 6 25 25 25 25 25 25 25 25 25 14 14 14 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 24 24 24 24 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 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 56 24 56 24 56 57 58 59 57 58 59 57 58 59 11 17 40 8 26 27 8 26 27 12 30 31 12 30 31 13 32 33 13 32 33 22 23 22 23 11 28 29 11 28 29 11 28 29 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 2 17 40 2 17 40 2 17 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 21 20 21 20 21 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 22 51 22 51 23 52 23 52 24 54 24 54 24 55 24 55 6 23 6 23 6 22 6 166.9935 38.7883 -61.7071 170.0877 52.23 -75.9752 -43.3347 -164.398 76.2366 -176.8674 62.0693 -57.296 69.2403 -51.823 -171.1883 -45.8982 -168.473 73.727 148.7961 28.8453 -87.9345 -80.5642 159.4851 42.7052 -77.3285 46.5997 162.8646 151.9594 -84.1124 32.1525 148.927 -87.3885 28.8167 -80.1746 43.5099 159.7151 -112.9198 69.4159 9.5008 -168.1635 -64.2455 173.4952 57.3791 55.5264 -66.7329 177.151 171.2506 48.9913 -67.1247 173.9269 -64.9835 51.2904 -64.793 56.2967 172.5706 52.3717 173.4613 -70.2648 179.4994 -58.4115 57.6136 54.443 176.5321 -67.4428 -60.9129 61.1761 177.2012 173.8351 -63.6432 52.1549 49.1788 171.7006 -72.5013 -66.1887 56.3331 172.1312 175.0941 -66.443 55.0989 53.712 172.1749 -66.2832 -62.8092 55.6538 177.1957 179.8064 -58.0759 57.8474 58.6696 -179.2127 -63.2894 -57.6899 64.4278 -179.6489 175.6113 -62.0805 53.2494 53.956 176.2642 -68.4059 -62.2011 60.1071 175.437 -131.29 49.5653 108.0119 -71.1328 -13.3255 167.5298 -59.5114 -179.7009 60.1167 178.4491 58.2595 -61.9229 62.3567 -57.8329 -178.0153 -61.9313 177.2506 57.7378 176.0858 55.2677 -64.2451 60.1731 -60.645 179.8422 -177.7657 2.1405 1.3878 -178.706 179.6168 -3.173 0.4524 177.6627 -2.5506 179.3552 177.5431 -0.551 -1.108 177.8634 -178.2852 0.6862 -175.7809 1.8654 2.3204 179.9668 177.6683 -0.0549 -1.3294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.00290 -0.01309 0.00465 0.00602 0.00395 -0.01150 -0.02577 -0.00481 0.00405 -0.02153 0.02350 -0.03090 -0.00243 0.00588 -0.03566 0.01877 -0.01533 -0.04276 0.00395 0.00804 0.03819 0.00707 0.00679 0.00578 0.01877 -0.02664 -0.06442 -0.07894 -0.03556 -0.08595 -0.04248 0.05219 0.00321 -0.03582 0.01627 0.03229 0.06854 -0.01511 -0.04083 0.08462 0.04618 -0.06278 -0.03751 -0.02777 0.00677 0.07223 0.00990 0.03845 0.01193 -0.00993 0.00915 -0.04556 -0.02713 -0.05005 -0.01430 -0.01949 -0.02903 0.08638 0.00338 0.08069 0.04052 -0.03483 -0.05616 0.06995 -0.02438 -0.05057 0.04034 0.00869 0.00125 0.04434 -0.00590 0.03815 0.00723 0.01069 0.00979 0.01208 0.08317 -0.03274 0.04135 0.05346 0.01808 0.02817 0.03729 -0.12361 -0.00605 0.22166 -0.44139 0.23555 -0.06931 0.40536 0.79433 -0.00721 0.27901 0.71892 0.10731 0.41193 -0.15781 -0.04291 0.04296 0.15819 0.30999 -0.20577 0.05961 -0.16331 -0.01410 -0.09823 -0.09354 0.01692 -0.03235 0.07634 -0.04936 -0.04290 -0.00550 0.04830 0.03870 -0.01968 -0.01563 -0.03106 0.11826 0.00264 -0.02268 0.00057 -0.00436 0.00463 0.16437 0.05308 -0.00038 0.00279 -0.01618 0.00141 0.03643 0.00337 0.00288 0.01447 0.02107 0.00017 0.00145 0.00128 0.00013 -0.00023 -0.00073 0.00004 0.00023 0.00034 0.00037 -0.00024 -0.00001 -0.00034 0.00208 -0.00078 0.00191 0.00000 -0.00116 -0.00770 0.00041 0.00680 -0.00003 -0.00010 -0.00010 0.00003 0.00032 -0.00002 0.00062 0.00019 0.00408 0.00000 0.00038 0.00064 0.00015 0.00040 0.00023 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00017 0.00018 -0.00051 0.00093 -0.00081 0.00074 -0.00063 -0.00117 -0.00031 -0.00455 -0.00957 0.00422 0.00134 0.00255 0.00089 0.00220 -0.00080 -0.00275 0.00692 -0.01533 0.00953 0.00877 0.00873 -0.01211 0.00772 -0.00011 -0.02896 0.00074 0.00048 0.00440 0.00119 -0.06134 -0.00144 -0.00286 0.02011 0.00408 0.00334 0.04580 0.10913 0.02700 0.03377 0.01510 -0.01192 -0.03678 0.02625 -0.00204 0.00891 -0.01564 -0.00823 -0.00339 0.04050 0.01144 -0.00437 -0.00188 -0.00306 0.00542 0.00380 -0.01289 0.04601 -0.01343 -0.00379 0.00835 -0.00204 0.01509 0.01061 -0.04735 0.04238 -0.03318 0.00023 0.00331 -0.00767 -0.04944 -0.01702 -0.06730 0.06970 0.00108 0.09739 -0.06828 0.11106 -0.09942 0.15841 0.02533 0.53645 0.37740 -0.61088 0.37334 -0.05749 0.08256 0.24312 0.39568 -0.34430 -0.28670 0.08980 -0.29155 -0.04925 -0.12751 -0.00690 0.55625 0.43941 -0.26291 1.44963 -0.05110 0.92826 0.07066 0.04217 0.07878 -0.19328 0.10292 -0.11581 -0.23893 0.19150 0.18222 0.27228 0.02249 -0.18745 -0.06451 0.02021 -0.02306 -0.00751 -0.09204 0.06296 -0.07024 -0.01207 -0.00362 -0.04292 -0.02644 -0.06543 0.09322 -0.42996 0.03652 0.36187 -0.02220 -0.15840 -0.17364 0.18020 -0.02767 0.05346 0.10114 -0.23727 -0.03411 0.16843 -0.09660 -0.01187 0.10322 0.18615 -0.01878 -0.12787 -0.03176 0.01625 0.07157 -0.12365 -0.16175 -0.03703 0.07575 -0.15688 0.19309 -0.26464 0.05118 0.03432 -0.23003 0.08734 -0.11796 -0.31791 0.00036 0.03627 0.23332 0.06055 0.00834 -0.03996 0.02409 -0.39143 -0.37176 -0.16355 -0.00047 -0.27185 -0.11653 0.28137 -0.02524 -0.23897 0.15540 0.20297 0.33465 0.06513 -0.08031 0.13053 0.46337 -0.24407 -0.13487 0.03988 -0.06707 0.48294 0.10171 -0.04273 -0.18843 0.53478 -0.33035 -0.20852 0.25579 -0.07167 -0.11009 0.09731 0.19696 0.18263 0.26536 -0.18445 0.40721 -0.23818 -0.04376 -0.63858 0.00003 0.25029 -0.19117 -0.00520 0.08560 -0.17939 0.03362 -0.77674 -0.49143 -0.63277 0.18690 -0.17185 -0.17982 0.09899 -0.24160 -0.00481 -0.27296 -0.11844 0.05599 0.02076 0.04251 -0.29754 0.49480 -0.37697 0.10013 -0.76951 -1.44102 0.09543 -0.67122 -1.72063 -0.24572 -0.78599 0.24141 0.06597 -0.14756 -0.13272 -0.26412 0.19339 0.08836 0.18634 0.00438 0.15391 0.08742 -0.02097 0.02405 -0.07193 0.07392 0.08986 0.00523 -0.11343 -0.19657 0.06078 0.03411 -0.08498 -0.25448 0.02960 0.09167 -0.09734 0.06816 -0.06821 -0.18572 -0.01531 0.00533 -0.07275 0.08185 -0.02076 0.02203 -0.03767 -0.01452 -0.09114 -0.14943 0.00093 -0.01944 -0.00533 0.00077 -0.00067 -0.00140 0.00807 0.00102 0.00464 -0.00034 0.00461 0.00320 0.00142 -0.01471 0.01743 -0.00763 0.00050 -0.00065 0.00485 -0.00328 0.00598 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -2.3688 -3.5406 5.4236 6.8965 -162.1947 -165.7053 -159.8658 -15.0092 18.4559 -3.9496 0.3939 -3.1167 2.7228 -15.0092 18.4559 -3.9496 -109.9971 -98.1415 -0.9189 -75.5724 -139.2489 97.6414 4.2566 -3.9458 29.8293 7.5813 -14022.8138 -4107.6643 -1106.1783 -908.4723 392.8286 -111.1634 -7.1311 -39.4743 24.5373 -3029.7161 -2315.6544 -904.3455 83.2840 68.9305 -2.2130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27989999999977 AuxInfo=1/0/N:18,19,25,15,16,12,13,8,11,20,21,22,23,9,10,7,17,24,14,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/CRV:10.3,11.3,12.3,13.3,17.3,18.3,23.1,24.1/rA:59SOO1O1NNCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s5;s5;s8;s9;s10;s2s11;s12;s13;s14;s15;s16;s17;s17;s20;s21;s6s22s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s2;s22;s23;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2472278 0.1039101 0.0833823 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= 301 301 301 301 301 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F 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= 24753 NPrTT= 121904 LenC2= 20698 LenP2D= 61160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.36D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 304 304 304 304 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1474.97554065099 -1475.03816117799 -0.062620527005 -1475.63448656113 -0.596325383140 -1475.69155688404 -0.057070322911 -1475.87077359037 -0.179216706333 -1475.87591330846 -0.005139718083 -1475.87791932729 -0.002006018832 -1475.87843701961 -0.000517692324 -1475.87846480366 -0.000027784044 -1475.87837224693 0.000092556729 -1475.87837174982 0.000000497103 -1475.87837299436 -0.000001244534 -1475.87837321723 -0.000000222867 -1475.87837330103 -0.000000083806 -1475.87837330736 -0.000000006324 -1475.87837330769 -0.000000000338 -1475.87837330776 -0.000000000068 -1475.87837330775 0.000000000009 -1475.87837331 18 1.471999995430e+03 -8.447459944528e+03 3.004089271436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349739. IVT= 342060 IEndB= 342060 NGot= 2818572288 MDV= 1397705278 LenX= 1397705278 LenY= 1397598561 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.31966113e-01 -1.39299587e+00 2.13378937e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010288287 -0.100542891 0.060752991 0.010585970 -0.006091888 -0.031781595 0.154519459 0.066178670 -0.053315470 -0.153840636 0.083063320 -0.033137104 -0.001121987 0.002350771 0.002390359 -0.006065125 -0.042438447 -0.019935143 0.007052503 -0.013568598 0.003852601 -0.003900597 -0.003922314 -0.000725578 -0.006969939 -0.009852636 -0.011964548 0.007921220 0.001930157 -0.015192352 0.008002746 0.001720247 0.002135907 -0.007994577 0.007541275 0.000384091 0.006480919 0.006434981 0.005546658 -0.003026922 0.007587387 0.014564657 0.000939477 -0.003193740 -0.001478704 -0.000344856 -0.001389103 -0.002952769 -0.018188679 -0.011670223 0.002917676 -0.006284204 0.000654566 -0.001119225 0.003615837 0.004966389 -0.001052323 0.003652261 -0.004791058 0.003661228 0.000148529 0.007818617 -0.005357988 0.003665653 -0.007691499 0.009900415 -0.007404575 0.009445540 -0.011667197 0.012726739 0.006046286 -0.004523425 0.001046167 -0.003838518 0.044621492 -0.008327868 -0.000238181 -0.003858101 0.001829917 0.005955829 0.012563943 0.001043201 -0.005195485 0.007193972 0.006643754 0.003562525 -0.002255867 -0.006293054 0.002509606 0.012738828 0.004531719 0.005345778 -0.003369463 -0.004293968 0.009808231 0.008800307 0.003821020 -0.005867471 0.002452768 -0.007106390 -0.005784619 0.001986450 0.001233560 0.006110283 -0.001646047 0.003933116 -0.000350387 -0.004827528 0.002033394 -0.006955480 0.004354322 0.001381272 -0.005338807 -0.002798747 -0.007951462 0.001185832 -0.002780529 0.003844188 -0.003477552 0.013661510 -0.002047944 0.002760004 0.007616212 0.000337339 0.007968821 -0.002268710 -0.002893178 0.004607416 0.006696233 0.006380418 -0.002793329 0.004094796 0.001649508 -0.001936993 -0.006809505 -0.007991237 0.000193692 -0.001577863 -0.000451476 -0.007113783 0.002496555 0.002903690 -0.003691778 -0.005145284 0.004794195 0.005869094 -0.001704716 -0.006000853 0.002931715 -0.004087418 -0.002424179 -0.005418601 0.002764519 -0.005114023 -0.000474277 -0.002609913 -0.014660193 -0.008476151 -0.003691537 0.006441326 -0.001266375 0.003775613 0.003883804 0.003674914 -0.001812789 0.002902924 0.007155078 -0.002767735 0.003927650 -0.002887600 0.001200011 -0.004170367 -0.003681027 0.001503558 0.000706526 0.004561786 0.003587500 0.154519459 0.022256286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1475.96232575456 -1475.96237452391 -0.000048769347 -1475.96237153849 0.000002985415 -1475.96237498585 -0.000003447360 -1475.96237503381 -0.000000047955 -1475.96237506615 -0.000000032342 -1475.96237507950 -0.000000013350 -1475.96237508001 -0.000000000513 -1475.96237508010 -0.000000000086 -1475.96237508016 -0.000000000059 -1475.96237508 10 1.469370850481e+03 -8.405879016822e+03 2.985069671437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349739. IVT= 342060 IEndB= 342060 NGot= 2818572288 MDV= 1397705278 LenX= 1397705278 LenY= 1397598561 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 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 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 -88.300952 -18.772651 -18.772568 -18.761046 -14.042376 -13.985927 -9.960443 -9.959951 -9.956750 -9.925138 -9.922895 -9.922362 -9.920633 -9.917041 -9.916640 -9.913668 -9.912034 -9.900257 -9.898672 -9.893309 -9.892550 -9.888786 -9.885978 -9.883155 -9.874258 -7.892319 -5.912298 -5.910054 -5.909775 -0.979954 -0.928573 -0.888714 -0.854630 -0.835128 -0.780987 -0.727812 -0.718302 -0.717431 -0.706981 -0.689397 -0.686433 -0.654840 -0.647841 -0.619731 -0.599433 -0.580344 -0.568245 -0.567014 -0.548136 -0.528507 -0.521291 -0.515901 -0.501691 -0.488136 -0.473539 -0.454771 -0.442815 -0.436655 -0.434335 -0.429037 -0.427754 -0.421717 -0.412943 -0.406398 -0.404178 -0.400171 -0.391260 -0.388622 -0.385825 -0.382011 -0.377013 -0.369311 -0.357792 -0.354926 -0.350552 -0.344354 -0.340451 -0.333288 -0.329236 -0.324692 -0.314892 -0.312145 -0.305227 -0.298271 -0.297045 -0.292088 -0.288551 -0.285916 -0.281484 -0.278256 -0.275808 -0.274260 -0.272232 -0.262284 -0.249689 -0.246199 -0.245142 -0.237838 -0.222278 -0.204883 -0.160039 -0.113714 -0.055444 -0.050213 -0.031473 -0.021631 0.016369 0.041844 0.045387 0.060929 0.071637 0.075656 0.078011 0.084194 0.089802 0.091060 0.093000 0.096343 0.103490 0.106555 0.108216 0.114499 0.121506 0.125035 0.132541 0.134216 0.136483 0.141576 0.148273 0.150654 0.151836 0.154802 0.157876 0.159528 0.163185 0.166664 0.168102 0.170145 0.175100 0.176277 0.178708 0.179348 0.185830 0.191057 0.194283 0.199221 0.200477 0.202611 0.204860 0.212089 0.215903 0.219212 0.222767 0.229757 0.232469 0.237626 0.241121 0.242508 0.246903 0.250939 0.255919 0.265167 0.273540 0.282194 0.285738 0.288513 0.292055 0.297224 0.303706 0.311879 0.316043 0.317660 0.324442 0.329998 0.333597 0.340977 0.344942 0.348780 0.352204 0.358185 0.367511 0.370898 0.375534 0.381481 0.385413 0.390897 0.394738 0.400988 0.402891 0.410538 0.413140 0.417107 0.421334 0.426215 0.429880 0.438573 0.443785 0.454542 0.459389 0.462931 0.465594 0.468939 0.481376 0.483566 0.489189 0.494633 0.505129 0.517293 0.525582 0.535110 0.543901 0.552536 0.555624 0.570681 0.575635 0.590261 0.600851 0.608607 0.615821 0.629515 0.643128 0.649708 0.661923 0.663949 0.676272 0.694795 0.705674 0.721854 0.736244 0.758262 0.762236 0.765151 0.786500 0.809259 0.826161 0.829452 0.852464 0.859857 0.862502 0.878055 0.884474 0.893174 0.902575 0.905617 0.919629 0.934839 0.940408 0.945702 0.959693 0.963251 0.967856 0.977209 0.983268 0.995537 1.004923 1.011294 1.020462 1.029587 1.039521 1.052587 1.055606 1.067149 1.070087 1.080086 1.083016 1.087821 1.091771 1.101757 1.106136 1.124838 1.128727 1.140095 1.149095 1.153921 1.174775 1.187320 1.197633 1.199345 1.221515 1.223028 1.228472 1.251446 1.257280 1.281254 1.322687 1.329421 1.354349 1.364195 1.408143 1.426163 1.443897 1.456456 1.493674 1.502870 1.541258 1.590116 1.750737 5.063667 5.066735 5.081279 7.273565 22.308868 22.486547 22.502577 22.508758 22.522255 22.541745 22.570926 22.588937 22.611227 22.613128 22.641150 22.649998 22.653751 22.661473 22.678278 22.680648 22.687726 22.715201 22.774724 31.491645 31.563295 41.406945 41.429164 41.527173 191.494129 121.098252 29.119141 29.118880 29.118155 22.046667 22.049223 15.956490 15.959314 15.954150 15.954753 15.954406 15.958368 15.954681 15.958380 15.958389 15.954127 15.954129 15.957454 15.956682 15.958969 15.958974 15.957617 15.957475 15.957739 15.957295 18.406603 17.468487 17.475345 17.476885 2.592503 2.506610 2.858751 1.893601 1.704912 1.593221 1.501852 1.364865 1.731656 1.431873 1.606209 1.585434 1.411540 1.563248 1.625159 2.233742 1.684552 1.436521 1.502885 1.485793 1.492478 1.283013 1.242705 1.307784 1.273886 1.619388 1.499187 1.201476 1.644946 1.465607 1.258763 1.066616 1.226659 1.129396 1.134167 1.238904 1.357894 1.256467 1.745720 1.492708 1.320543 1.098484 1.038880 1.187625 1.166035 1.183642 1.286200 1.202938 1.277467 1.238990 1.371350 1.371930 1.170105 1.152829 1.219973 1.213894 1.228966 1.195351 1.302997 1.151277 1.736100 1.478304 1.233238 1.537760 1.990729 2.215087 2.165575 2.216944 1.364923 2.166729 1.684995 1.705854 2.846309 2.596273 1.602058 1.988366 2.635058 2.762573 1.463240 1.113439 1.180398 1.185559 1.318364 1.140946 1.153139 1.167760 1.258563 1.381858 1.206290 1.208021 1.115371 1.137299 1.129527 1.272515 1.340277 1.083604 1.287051 1.240513 1.269682 1.176264 1.239574 1.192098 1.282305 1.313988 1.266377 1.274301 1.344439 1.218466 1.255647 1.311697 1.072010 1.157784 1.214402 1.386503 1.308658 1.425795 1.322151 1.340786 1.313116 1.611231 1.402193 1.327185 1.364165 1.452557 1.245560 1.365458 1.385037 1.417442 1.419699 1.606540 1.378962 1.459668 1.418309 1.230888 1.443151 1.414025 1.496509 1.460946 1.440896 1.316051 1.690784 1.660180 1.657955 1.357104 1.512898 1.616544 1.636050 1.533453 1.633578 1.793053 1.861511 1.934482 1.787492 1.980008 1.820936 2.130035 1.996686 2.065552 1.820892 1.765865 1.812661 2.140066 2.018624 2.354465 1.915073 2.098723 2.095693 1.957913 2.347455 2.134937 2.426026 2.095474 2.280112 2.210297 2.219798 2.405083 1.879386 2.217979 1.911134 2.164605 2.059832 2.194561 2.051423 2.237136 1.827540 2.242330 2.220751 2.132844 2.697258 2.770521 2.535347 2.062642 2.363636 2.093620 2.343296 2.247255 2.313581 2.462348 2.295238 2.419345 2.494178 2.431985 2.587046 2.492407 2.645127 2.686775 2.907618 2.903589 2.781760 2.615375 2.568700 2.919674 2.886669 2.915925 2.844328 2.693514 2.967806 2.844701 2.898869 2.876644 2.918597 2.932434 3.002535 3.014499 2.889912 2.973410 2.686296 2.640642 2.950731 2.909749 2.594065 2.923847 2.889003 2.696170 2.593950 2.705108 2.925076 2.850554 2.699602 2.624139 2.746910 2.681542 2.707017 2.689939 2.692239 2.765400 2.659873 2.628888 2.810566 2.664548 2.716897 2.727759 2.811758 2.802199 2.808900 2.724921 2.999915 3.417132 3.502329 3.406013 3.088115 3.046534 4.099653 2.875059 3.149585 4.352323 3.755167 4.778094 13.870195 13.825863 13.869757 29.675705 57.408584 57.409498 57.397459 57.414902 57.416312 57.410796 57.407423 57.403147 57.406331 57.405114 57.395599 57.384960 57.384111 57.383491 57.378686 57.381106 57.377743 57.399201 57.383819 80.069060 80.071703 105.857078 105.854929 105.847973 495.251130 1.469370850481D+03 PT22432.100S 2017-07-16T08:18:54.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74092 1.22757 0.97472 1.00720 1.15845 0.37738 1.80083 1.79836 1.79979 0.20715 0.20905 0.20851 0.76041 0.72320 0.74877 0.19182 0.43599 0.44466 1.13230 0.85947 0.94281 0.91217 1.13061 1.23334 1.09950 0.33127 0.42491 0.35853 1.13256 0.85904 0.95957 1.01822 1.00225 1.17107 1.22995 0.30679 0.41638 0.46107 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74108 1.22731 0.97816 1.00541 1.15700 0.55933 1.79644 1.79663 1.79694 0.20806 0.21039 0.20939 0.70419 0.68086 0.69664 0.27061 0.52443 0.43287 1.13238 0.85941 0.94596 0.93149 1.08418 1.25547 1.08828 0.30662 0.46215 0.38573 1.13288 0.85889 0.98084 1.01982 0.84336 1.16620 1.24633 0.30089 0.47578 0.51412 1.13286 0.85891 0.97932 1.02092 1.03422 1.16412 1.06296 0.39956 0.46804 0.40523 1.15937 0.83091 0.82341 0.77734 0.92864 0.93701 1.14894 0.07772 0.09979 0.32892 1.15972 0.83046 0.85500 0.90981 0.94931 0.81996 1.16588 0.15654 0.22695 0.48295 1.17435 0.81417 0.73027 0.64955 0.91415 0.83569 0.87253 0.14861 0.08033 0.16339 1.17430 0.81417 0.72435 0.62825 0.89715 0.88671 0.87258 0.15205 0.13558 0.10789 1.17436 0.81418 0.73194 0.63543 0.81289 0.89913 0.91055 0.05102 0.16386 0.16425 1.17436 0.81417 0.73228 0.63572 0.86511 0.86548 0.89082 0.12013 0.09835 0.15274 1.17430 0.81417 0.72589 0.63154 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H H H H H H H H H H H H H H 1.004276 -0.451672 -0.539102 -0.526161 -0.112054 -0.556580 -0.383026 -0.393032 -0.357592 -0.349176 -0.408290 -0.350488 -0.366352 -0.240436 -0.342018 -0.344838 0.548435 -0.694211 -0.709187 -0.446235 -0.359586 -0.386938 -0.336133 0.347866 -0.760467 0.198486 0.201128 0.190703 0.213772 0.179938 0.202299 0.182569 0.193858 0.171765 0.256487 0.205016 0.177856 0.215017 0.192205 0.192284 0.191161 0.193480 0.195165 0.172685 0.213619 0.216749 0.207495 0.253308 0.203715 0.210878 0.236330 0.262380 0.332870 0.225826 0.286248 0.291180 0.267371 0.279282 0.299871 0.00000 -1.91519907e+00 -7.45817823e-01 2.69175074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8680 -1.8957 6.8417 8.6081 -175.7520 -165.7223 -168.3210 -7.6771 22.7386 0.7056 -5.8202 4.2094 1.6108 -7.6771 22.7386 0.7056 -199.5248 -56.4883 63.2603 -70.3590 -119.4466 120.9041 -30.9571 -25.3690 68.0961 25.4242 -12731.0991 -4591.7850 -1468.0869 -984.3182 918.5105 -294.7299 -55.0822 494.2308 2.8108 -2815.8056 -2290.0053 -1068.4171 131.8439 288.4557 -167.8293 0 -1475.9623751 5.779E-9 1.267E-5 -4.3271915,3.1296093,1.1975822,-5.7077523,16.9056082,0.5245788 C01 [X(C19H34N2O3S1)] -1.9151991 -0.7458178 2.6917507 @ 0.000046338 -0.000065505 0.000052007 0.000000185 -0.000002077 0.000013624 0.000016363 0.000000724 0.000000745 -0.000066051 0.000025970 -0.000058027 0.000000991 0.000002143 0.000042521 -0.000000721 0.000044773 0.000012506 0.000004796 0.000023186 -0.000029135 -0.000003591 -0.000000701 0.000002922 0.000004081 0.000000075 -0.000005814 -0.000013279 -0.000021471 -0.000008447 -0.000000693 0.000002482 0.000009357 -0.000002552 0.000001464 -0.000004095 0.000011981 0.000012424 -0.000012526 -0.000001081 -0.000000270 -0.000000347 -0.000000637 -0.000006260 -0.000000839 -0.000000099 -0.000020796 0.000006324 0.000007592 0.000002197 -0.000004290 -0.000000063 0.000001362 -0.000000948 -0.000020717 -0.000000290 -0.000021687 -0.000000239 0.000005831 0.000007623 -0.000003755 -0.000007697 -0.000001787 -0.000002710 0.000009767 0.000004022 0.000010358 -0.000000429 0.000004240 0.000000626 -0.000012674 -0.000003216 -0.000008288 0.000010068 -0.000000874 -0.000001848 -0.000000512 0.000006480 0.000002297 -0.000000510 0.000002203 -0.000000227 0.000001076 0.000004346 -0.000002305 0.000002908 0.000002170 -0.000003361 0.000000486 -0.000004647 0.000002211 -0.000001568 0.000000348 -0.000000651 0.000003641 -0.000008949 0.000004520 0.000009343 0.000002497 -0.000000226 0.000002776 0.000002280 -0.000001855 -0.000004787 0.000003200 -0.000003271 -0.000003982 0.000000130 0.000004395 -0.000000146 0.000002882 -0.000003654 -0.000001014 0.000000343 -0.000005199 -0.000001409 -0.000000717 0.000000937 -0.000001792 0.000000206 0.000000008 -0.000000660 -0.000002296 0.000000592 -0.000001397 -0.000002238 -0.000005010 0.000004016 -0.000010891 -0.000001404 0.000010497 -0.000008801 -0.000000409 -0.000004549 0.000000846 0.000000454 -0.000004762 0.000000541 0.000001369 -0.000003417 0.000000646 0.000005742 -0.000002371 0.000002702 0.000007094 -0.000001423 -0.000001670 0.000005438 0.000005260 0.000001564 0.000001091 0.000001494 0.000003976 0.000003793 -0.000004010 0.000003145 0.000002450 -0.000000647 0.000006447 -0.000000359 -0.000000614 0.000002671 0.000000817 -0.000007716 0.000002305 0.000000446 0.000000048 -0.000008402 -0.000001721 0.000001884 -0.000000183 0.000005406 -0.000001055 -0.000003578 0.000003607 0.000000615 -0.000003412 336.27989999999977 AuxInfo=1/0/N:18,19,25,15,16,12,13,8,11,20,21,22,23,9,10,7,17,24,14,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/CRV:10.3,11.3,12.3,13.3,17.3,18.3,23.1,24.1/rA:59SOO1O1NNCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s5;s5;s8;s9;s10;s2s11;s12;s13;s14;s15;s16;s17;s17;s20;s21;s6s22s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s2;s22;s23;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000131606 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C19H34N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.27989999999977 0 1 AuxInfo=1/0/N:18,19,25,15,16,12,13,8,11,20,21,22,23,9,10,7,17,24,14,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/CRV:10.3,11.3,12.3,13.3,17.3,18.3,23.1,24.1/rA:59SOO1O1NNCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s5;s5;s8;s9;s10;s2s11;s12;s13;s14;s15;s16;s17;s17;s20;s21;s6s22s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s2;s22;s23;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27071.inp" -scrdir="/scratch/" chk=000131606-Freq.chk nprocshared=8 mem=21GB #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 000131606 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000069 0.075755 0.022563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.902455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2475.4760930928 326 748 326 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C19H34N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27989999999977 AuxInfo=1/0/N:18,19,25,15,16,12,13,8,11,20,21,22,23,9,10,7,17,24,14,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(23,24)/CRV:10.3,11.3,12.3,13.3,17.3,18.3,23.1,24.1/rA:59SOO1O1NNCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s5;s7;s5;s5;s8;s9;s10;s2s11;s12;s13;s14;s15;s16;s17;s17;s20;s21;s6s22s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s21;s2;s22;s23;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2472278 0.1039101 0.0833823 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= 24753 NPrTT= 121904 LenC2= 20698 LenP2D= 61160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.36D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 304 304 304 304 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1475.04721803344 -1475.28056612056 -0.233348087128 -1475.13234570809 0.148220412469 -1474.57902459266 0.553321115436 -1474.57894286628 0.000081726375 -1475.03137773090 -0.452434864618 -1475.27869473639 -0.247317005486 -1475.85093116308 -0.572236426689 -1475.19496277279 0.655968390286 -1475.82842897652 -0.633466203731 -1475.63458205728 0.193846919238 -1475.94877083938 -0.314188782099 -1475.96032370935 -0.011552869964 -1475.96205928500 -0.001735575658 -1475.96232489235 -0.000265607346 -1475.96234319061 -0.000018298262 -1475.96234657748 -0.000003386867 -1475.96234690329 -0.000000325812 -1475.96234696710 -0.000000063810 -1475.96234697367 -0.000000006567 -1475.96234697429 -0.000000000621 -1475.96234697425 0.000000000042 -1475.96234697430 -0.000000000055 -1475.96234697 23 1.469370941867e+03 -8.405879388705e+03 2.985070006771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350287. IVT= 342608 IEndB= 342608 NGot= 2818572288 MDV= 1397704730 LenX= 1397704730 LenY= 1397598013 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438024809. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 6.15D+02 1.34D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 3.35D+02 5.08D+00. 177 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.05D+00 1.61D-01. 177 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 3.53D-04 1.64D-03. 80 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 4.00D-08 1.77D-05. 6 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 4.79D-12 3.04D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.48D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 797 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.543 46.230 263.961 -10.540 11.301 215.464 581.128 105.954 476.694 -36.145 49.797 437.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7182.400S 2017-07-16T08:34:04.000+02:00 -88.30094 -18.77264 -18.77258 -18.76104 -14.04237 -13.98591 -9.96045 -9.95994 -9.95675 -9.92514 -9.92290 -9.92236 -9.92064 -9.91704 -9.91664 -9.91368 -9.91205 -9.90025 -9.89866 -9.89331 -9.89255 -9.88878 -9.88597 -9.88316 -9.87426 -7.89231 -5.91229 -5.91005 -5.90977 -0.97995 -0.92857 -0.88871 -0.85463 -0.83512 -0.78100 -0.72781 -0.71830 -0.71743 -0.70698 -0.68939 -0.68643 -0.65484 -0.64784 -0.61973 -0.59943 -0.58034 -0.56824 -0.56701 -0.54813 -0.52851 -0.52129 -0.51590 -0.50169 -0.48815 -0.47354 -0.45476 -0.44281 -0.43666 -0.43433 -0.42904 -0.42775 -0.42171 -0.41294 -0.40639 -0.40417 -0.40017 -0.39125 -0.38862 -0.38582 -0.38201 -0.37701 -0.36931 -0.35779 -0.35493 -0.35055 -0.34435 -0.34045 -0.33329 -0.32923 -0.32469 -0.31489 -0.31214 -0.30523 -0.29827 -0.29704 -0.29209 -0.28855 -0.28592 -0.28148 -0.27825 -0.27581 -0.27426 -0.27223 -0.26228 -0.24969 -0.24620 -0.24514 -0.23783 -0.22227 -0.20488 -0.16004 -0.11371 -0.05544 -0.05022 -0.03147 -0.02164 0.01637 0.04185 0.04539 0.06093 0.07163 0.07565 0.07801 0.08418 0.08980 0.09107 0.09300 0.09634 0.10349 0.10656 0.10820 0.11450 0.12151 0.12504 0.13254 0.13422 0.13649 0.14157 0.14827 0.15065 0.15182 0.15480 0.15787 0.15953 0.16318 0.16666 0.16810 0.17015 0.17510 0.17628 0.17870 0.17935 0.18583 0.19106 0.19428 0.19922 0.20047 0.20261 0.20486 0.21208 0.21591 0.21921 0.22277 0.22975 0.23247 0.23762 0.24111 0.24252 0.24690 0.25095 0.25591 0.26516 0.27354 0.28218 0.28573 0.28851 0.29204 0.29721 0.30370 0.31188 0.31604 0.31766 0.32446 0.33000 0.33359 0.34097 0.34494 0.34877 0.35219 0.35817 0.36749 0.37088 0.37554 0.38145 0.38543 0.39089 0.39476 0.40098 0.40289 0.41048 0.41315 0.41710 0.42132 0.42624 0.42986 0.43858 0.44378 0.45454 0.45938 0.46293 0.46559 0.46894 0.48138 0.48356 0.48918 0.49463 0.50513 0.51729 0.52557 0.53510 0.54389 0.55254 0.55563 0.57068 0.57566 0.59027 0.60084 0.60861 0.61581 0.62954 0.64313 0.64975 0.66195 0.66399 0.67628 0.69478 0.70568 0.72190 0.73625 0.75828 0.76223 0.76515 0.78651 0.80926 0.82618 0.82945 0.85247 0.85988 0.86252 0.87806 0.88448 0.89318 0.90258 0.90561 0.91965 0.93484 0.94040 0.94571 0.95969 0.96325 0.96785 0.97721 0.98327 0.99553 1.00492 1.01130 1.02046 1.02959 1.03953 1.05260 1.05562 1.06714 1.07009 1.08008 1.08302 1.08782 1.09178 1.10175 1.10613 1.12483 1.12873 1.14010 1.14908 1.15392 1.17476 1.18731 1.19763 1.19935 1.22151 1.22302 1.22848 1.25145 1.25728 1.28125 1.32269 1.32941 1.35435 1.36419 1.40814 1.42616 1.44389 1.45647 1.49368 1.50286 1.54127 1.59012 1.75075 5.06365 5.06673 5.08131 7.27358 22.30886 22.48655 22.50258 22.50877 22.52226 22.54175 22.57092 22.58894 22.61123 22.61313 22.64115 22.65000 22.65376 22.66148 22.67829 22.68065 22.68773 22.71519 22.77472 31.49165 31.56331 41.40694 41.42916 41.52718 191.49414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 S O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.004300 -0.451722 -0.539124 -0.526144 -0.111829 -0.556599 -0.383417 -0.392787 -0.357867 -0.349338 -0.408390 -0.350243 -0.366273 -0.240205 -0.342063 -0.344769 0.548508 -0.694153 -0.709250 -0.446164 -0.359706 -0.387039 -0.336172 0.347959 -0.760501 0.198579 0.201169 0.190672 0.213754 0.179951 0.202374 0.182527 0.193919 0.171763 0.256503 0.204936 0.177856 0.214961 0.192197 0.192220 0.191151 0.193475 0.195156 0.172675 0.213603 0.216736 0.207475 0.253317 0.203740 0.210901 0.236305 0.262367 0.332863 0.225840 0.286287 0.291171 0.267372 0.279304 0.299870 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 S O O O N N C C C C C C C C C C C C C C C C C C C 1.004300 -0.118859 -0.539124 -0.526144 -0.111829 -0.265429 0.016331 0.011639 0.024458 0.027108 0.019875 0.032548 0.040885 -0.047986 0.042563 0.023062 0.548508 -0.056339 -0.041292 -0.209858 -0.097339 -0.161199 -0.049885 0.347959 0.086046 0.00000 2.21066237e+00 4.07334649e-01 2.53327166e+00 3.28543037e+02 4.62301160e+01 2.63961139e+02 -1.05398755e+01 1.13006167e+01 2.15463696e+02 -12.6095 -5.7683 -0.0016 -0.0012 -0.0011 3.7746 11.1369 19.9622 24.4723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1475 19.8119 24.4236 30.1733 33.3901 38.1801 40.6329 51.6878 58.6977 71.5312 84.2233 92.4493 101.9936 123.6289 125.5077 141.3545 155.8881 162.6902 167.7789 171.9515 175.0541 191.9473 221.6153 224.0922 230.8375 248.4433 254.6595 266.1416 274.5787 288.3138 304.4495 305.8092 321.8419 338.8875 357.5060 376.4096 400.8442 409.7124 417.1647 434.5502 455.9394 472.2414 489.5276 537.3903 549.7796 560.2024 576.0299 632.5818 718.8986 729.9828 731.8219 734.2447 754.6973 775.9043 792.3519 794.7881 818.7304 822.7204 826.0822 837.3275 857.4802 876.0097 897.4066 899.1329 900.8444 920.9692 929.9031 944.3490 953.2282 957.6413 978.9793 981.9893 1003.3630 1007.2368 1015.4465 1023.8597 1037.3919 1059.2662 1069.0303 1072.5262 1078.6394 1089.2937 1098.5738 1110.4852 1112.1952 1120.8304 1139.8817 1162.9825 1180.3778 1187.1483 1195.5845 1217.9313 1225.9775 1231.6226 1236.1899 1236.4717 1247.4101 1266.5032 1267.6087 1277.9778 1278.9144 1285.8556 1287.0977 1287.9693 1294.9618 1302.9285 1311.1169 1316.9512 1338.1416 1344.5823 1351.4738 1362.5930 1369.6804 1377.0968 1379.6073 1391.7396 1400.9698 1401.4040 1406.7318 1414.1376 1422.8176 1456.6738 1462.6524 1466.9399 1469.5403 1470.6084 1474.2851 1475.4293 1476.9692 1479.6449 1482.4067 1485.8840 1488.3602 1494.8519 1496.9840 1573.2883 1611.3192 2841.4016 2849.0012 2867.7304 2933.6122 2943.6411 2950.8537 2962.2275 2970.0526 2971.9078 2972.5420 2973.7797 2978.3055 2994.7601 3003.4710 3009.5112 3014.5921 3018.2299 3030.0609 3032.3411 3042.2349 3044.6574 3050.1840 3064.3951 3069.1554 3069.7211 3072.7358 3112.4438 3136.9335 3156.8669 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