Gaussian 09 GINC-KIMIK2063 CBGUSER 000035849 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 382.3266999999997 0 1 AuxInfo=1/0/N:8,9,10,29,28,27,26,11,12,21,22,25,7,18,17,16,24,19,14,13,15,23,20,6,5,2,4,3,1/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:50SOO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s13;s5s13;;s16;s1;s1s15;s3s13s16;s11s18;s12s18;s4s14s17;s2s14;s19s24;s16;s17;s26;s27s28;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s21;s22;s25;s26;s27;s5;s5;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18595.inp" -scrdir="/scratch/" chk=000035849.chk nprocshared=4 mem=3GB #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 000035849 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 21 22 24 25 26 26 27 27 28 28 29 18 19 24 50 20 23 15 46 47 7 8 9 10 11 12 30 31 32 33 34 35 36 37 38 21 39 22 40 14 15 20 23 24 19 17 20 26 23 27 21 22 25 41 42 25 43 28 44 29 45 29 48 49 1.7849 1.7932 1.3636 0.9723 1.2246 1.2247 1.4175 1.0118 1.0095 1.4913 1.5648 1.5603 1.5602 1.3947 1.3948 1.0968 1.0963 1.0962 1.0955 1.0963 1.0965 1.0961 1.0955 1.0964 1.3948 1.0863 1.3949 1.0844 1.3964 1.4 1.4771 1.4771 1.4001 1.3953 1.3966 1.4772 1.4 1.4771 1.4001 1.3935 1.3935 1.3934 1.0872 1.0872 1.3952 1.0882 1.3952 1.0867 1.3951 1.0867 1.3937 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 18 24 15 15 46 7 7 7 8 8 9 6 6 11 6 6 6 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 7 7 21 7 7 22 14 14 15 13 13 23 5 5 13 17 17 20 16 16 23 1 1 21 1 1 15 3 3 13 11 11 18 12 12 18 4 4 14 2 2 14 19 19 24 16 16 28 17 17 29 26 26 29 27 27 28 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 19 50 46 47 47 8 9 10 9 10 10 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 22 40 40 15 20 20 23 24 24 13 19 19 20 26 26 23 27 27 21 22 22 15 25 25 13 16 16 18 41 41 18 42 42 14 17 17 14 25 25 24 43 43 28 44 44 29 45 45 29 48 48 28 49 49 100.9192 109.687 119.3124 121.3153 119.3705 115.4157 111.2686 111.2651 105.4167 105.4208 107.5322 120.0021 119.9978 120.0001 111.1023 111.5007 111.4968 106.9675 106.9734 108.5799 111.9383 111.332 110.7886 107.146 107.5548 107.8787 111.3413 111.9328 110.7883 107.1485 107.886 107.5412 119.9987 121.5442 118.457 120.0067 123.0572 116.9362 119.9126 120.4847 119.6027 120.4728 119.9227 119.6044 121.6231 118.3974 119.9795 120.4748 119.9153 119.6099 120.4699 119.9144 119.6157 119.9074 119.9024 120.1902 122.4675 117.4263 120.1062 122.6238 118.3319 119.0443 119.9079 118.7218 121.3691 119.8964 119.0301 121.0735 121.7471 119.1994 119.0534 122.8154 117.2031 119.9815 120.0975 120.5854 119.3145 119.9853 121.5025 118.5122 119.982 121.4278 118.5902 120.0958 119.9511 119.9531 120.1071 119.9466 119.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 50 50 46 46 47 47 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 39 39 7 7 40 40 15 15 20 20 14 14 20 20 14 14 15 15 13 13 24 24 13 13 23 23 5 5 13 13 20 20 26 26 17 17 26 26 17 17 20 20 16 16 27 27 16 16 23 23 1 1 22 22 1 1 21 21 1 1 15 15 2 2 14 14 16 16 44 44 17 17 45 45 26 26 48 48 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 18 18 19 19 24 24 15 15 15 15 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 12 12 12 12 21 21 21 21 22 22 22 22 14 14 14 14 15 15 15 15 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 17 17 17 17 20 20 20 20 26 26 26 26 23 23 23 23 27 27 27 27 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 21 22 15 25 14 25 13 19 13 19 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 39 21 39 22 40 22 40 18 41 18 41 18 42 18 42 23 24 23 24 5 19 5 19 3 16 3 16 4 17 4 17 2 25 2 25 1 25 1 25 23 27 23 27 3 13 3 13 28 44 28 44 4 14 4 14 29 45 29 45 11 41 11 41 12 42 12 42 24 43 24 43 19 43 19 43 29 48 29 48 28 49 28 49 27 49 27 49 -59.9988 119.974 120.0159 -60.0027 -179.8531 0.1475 179.677 -0.3256 0.1742 -179.8284 -179.9544 0.0108 -59.9018 120.0634 59.9903 -120.0446 179.9938 -60.7823 60.7651 56.7891 176.013 -62.4396 -56.8028 62.421 -176.0316 61.7328 -178.3669 -58.3145 -172.4585 -52.5582 67.4942 -60.3485 59.5517 179.6042 178.3847 -61.7092 58.317 52.5754 172.4815 -67.4923 -59.5318 60.3743 -179.5995 179.9675 0.045 0.0024 -179.9201 -179.9625 0.0523 0.0027 -179.9826 -0.0124 -179.6134 179.9125 0.3115 0.0023 -179.9508 179.9885 0.0353 179.9937 0.0191 -0.0185 -179.9931 179.9848 -0.0125 -0.0031 179.9995 -179.9293 0.0164 0.0586 -179.9958 -179.9205 0.0222 0.0542 179.9969 179.9858 -0.0148 0.011 -179.9896 -0.0149 -179.9958 179.9826 0.0017 0.0229 -179.982 179.999 -0.0059 179.9294 -0.0186 -0.0468 -179.9948 -0.008 -179.9959 179.9683 -0.0196 179.9197 -0.0245 -0.0754 179.9804 0.0109 -179.9996 -179.994 -0.0045 179.9901 -0.4197 0.0174 179.6076 -179.985 -0.0329 -0.0124 179.9398 -179.9793 -0.5705 0.0026 179.4113 -179.9966 0.5871 0.004 -179.4123 0.0169 -179.9941 -179.9948 -0.0059 -0.002 179.9896 -179.9917 -0.0001 -0.012 179.9964 179.9991 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 300 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 18810 LenP2D= 56875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.20D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00237 0.00263 0.00318 0.00646 0.00766 0.00897 0.01341 0.01363 0.01626 0.01708 0.01745 0.01763 0.01776 0.01843 0.01871 0.01898 0.01971 0.01996 0.02063 0.02077 0.02113 0.02120 0.02122 0.02132 0.02138 0.02148 0.02155 0.02158 0.02160 0.02164 0.02165 0.02166 0.02172 0.02246 0.02351 0.03081 0.04402 0.05104 0.05259 0.05291 0.05373 0.05375 0.05529 0.05535 0.05611 0.05984 0.06537 0.11975 0.14993 0.15143 0.15379 0.15520 0.15644 0.15725 0.15902 0.15957 0.15995 0.15999 0.16000 0.16000 0.16001 0.16007 0.16011 0.16017 0.16076 0.16130 0.16175 0.16301 0.16578 0.16781 0.18953 0.19848 0.21985 0.22001 0.22052 0.22530 0.22700 0.23489 0.24245 0.24410 0.24595 0.24916 0.24968 0.25007 0.25050 0.25169 0.25427 0.25560 0.26408 0.26649 0.26742 0.27283 0.29993 0.30159 0.31170 0.31587 0.33449 0.34057 0.34062 0.34076 0.34087 0.34103 0.34132 0.34158 0.34311 0.34479 0.34533 0.34684 0.35060 0.35144 0.35178 0.35182 0.35200 0.35257 0.35270 0.35368 0.35879 0.36451 0.40414 0.41850 0.41947 0.42232 0.42632 0.42952 0.44131 0.44718 0.45168 0.45686 0.45790 0.46048 0.46064 0.46231 0.46465 0.46599 0.46790 0.46978 0.48368 0.50862 0.52499 0.52793 0.71296 0.84279 0.89436 RFO step: Lambda=-4.12362334D-08. 1 2 0.00149308 0.00000083 0.00000040 0.00000008 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 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 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2.10265 2.07671 2.10376 2.11948 2.07879 2.08492 2.09709 2.06093 2.12517 2.09959 2.05739 2.12621 2.09424 2.09513 2.09382 2.09521 2.09483 2.09314 -1.04496 2.15965 2.56041 -0.61797 -3.13727 0.01672 3.04198 -0.09507 -0.00651 3.13962 -3.13227 0.00528 -1.03452 2.10303 1.05079 -2.09485 3.13761 -1.06748 1.05992 1.03088 3.10898 -1.04680 -1.03591 1.04218 -3.11360 1.04247 3.13280 -1.06011 -3.09958 -1.00925 1.08102 -1.04308 1.04724 3.13752 -3.12077 -1.02996 1.07285 1.01957 3.11039 -1.06999 -1.03638 1.05444 -3.12594 3.12724 0.00038 -0.01053 -3.13738 3.14045 0.00491 -0.00510 -3.14064 0.01907 -3.12557 -3.13703 0.00152 0.01197 -3.12780 -3.13556 0.00785 3.13736 0.00179 0.00799 -3.12758 -3.12697 0.01016 0.00265 3.13979 3.13901 -0.00270 0.00935 -3.13235 3.13585 -0.00756 -0.01192 3.12786 3.13730 -0.01688 0.00174 3.13074 -0.04802 3.12991 3.09796 -0.00729 0.00318 -3.13903 -3.14065 0.00033 3.13858 -0.00291 -0.00079 3.14091 0.00049 -3.14036 3.13988 -0.00098 -3.14135 0.00198 0.00085 -3.13901 -0.00101 3.14084 3.13999 -0.00136 -3.08963 0.05500 -0.01185 3.13277 3.07605 -0.06736 -0.00332 3.13646 -3.11153 0.03353 -0.00774 3.13731 -3.13371 0.00440 0.02028 -3.12478 -0.00064 -3.14155 3.14018 -0.00072 0.00086 -3.14131 -3.14099 0.00002 -0.00003 -3.14105 3.14087 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.005466 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.489233e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 21 22 24 25 26 26 27 27 28 28 29 18 19 24 50 20 23 15 46 47 7 8 9 10 11 12 30 31 32 33 34 35 36 37 38 21 39 22 40 14 15 20 23 24 19 17 20 26 23 27 21 22 25 41 42 25 43 28 44 29 45 29 48 49 1.8467 1.8429 1.3968 0.9927 1.2956 1.2742 1.3731 1.0197 1.0366 1.5464 1.5502 1.5592 1.5592 1.4249 1.4176 1.1051 1.1059 1.1058 1.1046 1.106 1.1053 1.106 1.1047 1.1055 1.4081 1.096 1.4157 1.0936 1.4492 1.4461 1.4741 1.4915 1.4217 1.4414 1.4203 1.4848 1.4192 1.4986 1.4176 1.4147 1.4098 1.3919 1.0949 1.095 1.4228 1.0975 1.4071 1.094 1.4078 1.0944 1.4199 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 24 15 15 46 7 7 7 8 8 9 6 6 11 6 6 6 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 7 7 21 7 7 22 14 14 15 13 13 23 5 5 13 17 17 20 16 16 23 1 1 21 1 1 15 3 3 13 11 11 18 12 12 18 4 4 14 2 2 14 19 19 24 16 16 28 17 17 29 26 26 29 27 27 28 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 19 50 46 47 47 8 9 10 9 10 10 11 12 12 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 22 40 40 15 20 20 23 24 24 13 19 19 20 26 26 23 27 27 21 22 22 15 25 25 13 16 16 18 41 41 18 42 42 14 17 17 14 25 25 24 43 43 28 44 44 29 45 45 29 48 48 28 49 49 101.8792 109.8796 120.0626 115.8525 123.8524 112.3942 109.1838 109.2864 108.3022 108.354 109.2719 119.7131 122.9213 117.3653 109.4516 111.8742 111.8248 107.5198 107.5256 108.4594 111.8128 110.0342 110.9014 107.8037 107.8916 108.2686 110.0604 111.7784 110.9302 107.8299 108.2078 107.904 121.8111 119.8848 118.299 121.5261 120.2042 118.2688 120.868 120.6103 118.5181 120.767 118.3737 120.8585 121.6411 120.1337 118.2247 120.7666 119.8921 119.3412 121.4974 119.6177 118.8849 121.2 118.7244 119.9776 117.728 121.6893 120.5484 122.3147 118.7749 118.9104 119.5426 120.3936 120.0635 119.768 120.2672 119.9647 123.1642 119.389 117.4467 120.4749 118.9853 120.536 121.4384 119.1056 119.4557 120.1548 118.0818 121.7633 120.2978 117.8799 121.8222 119.9911 120.0415 119.9675 120.0465 120.0246 119.9289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 50 50 46 46 47 47 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 39 39 7 7 40 40 15 15 20 20 14 14 20 20 14 14 15 15 13 13 24 24 13 13 23 23 5 5 13 13 20 20 26 26 17 17 26 26 17 17 20 20 16 16 27 27 16 16 23 23 1 1 22 22 1 1 21 21 1 1 15 15 2 2 14 14 16 16 44 44 17 17 45 45 26 26 48 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 18 18 19 19 24 24 15 15 15 15 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 12 12 12 12 21 21 21 21 22 22 22 22 14 14 14 14 15 15 15 15 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 17 17 17 17 20 20 20 20 26 26 26 26 23 23 23 23 27 27 27 27 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 21 22 15 25 14 25 13 19 13 19 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 39 21 39 22 40 22 40 18 41 18 41 18 42 18 42 23 24 23 24 5 19 5 19 3 16 3 16 4 17 4 17 2 25 2 25 1 25 1 25 23 27 23 27 3 13 3 13 28 44 28 44 4 14 4 14 29 45 29 45 11 41 11 41 12 42 12 42 24 43 24 43 19 43 19 43 29 48 29 48 28 49 28 49 27 49 27 -59.9405 123.6604 146.7355 -35.3853 -179.7695 0.9436 174.2842 -5.4514 -0.3864 179.8781 -179.4442 0.3274 -59.2472 120.5244 60.2237 -120.0047 179.8191 -61.1151 60.777 59.1133 178.1791 -59.9289 -59.3115 59.7544 -178.3536 59.7131 179.4813 -60.7552 -177.6067 -57.8385 61.9249 -59.7668 60.0014 179.7649 -178.8104 -59.0141 61.4666 58.4135 178.2098 -61.3095 -59.3939 60.4024 -179.1169 179.1782 0.0223 -0.606 -179.7619 179.9331 0.2836 -0.2903 -179.9398 1.0968 -179.0876 -179.7344 0.0812 0.6838 -179.2175 -179.6602 0.4386 179.7509 0.0894 0.4526 -179.2089 -179.1456 0.5948 0.1671 179.9076 179.8346 -0.1823 0.52 -179.4968 179.6964 -0.394 -0.6505 179.2591 179.7595 -0.9648 0.0983 179.3741 -2.7698 179.3257 177.4857 -0.4188 0.1919 -179.8506 -179.9339 0.0236 179.8427 -0.1411 -0.0322 179.9841 0.023 -179.9346 179.899 -0.0586 -180.015 0.0718 0.0272 -179.886 -0.0584 179.9571 179.9002 -0.0843 -177.0382 3.1456 -0.6837 179.5002 176.2576 -3.8409 -0.1868 179.7147 -178.2735 1.9312 -0.4534 179.7513 -179.5425 0.2521 1.171 -179.0344 -0.0351 -179.9944 179.9208 -0.0385 0.0465 -179.9858 -179.9696 -0.002 0.0004 -179.9672 179.9598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 382.3266999999997 AuxInfo=1/0/N:8,9,10,29,28,27,26,11,12,21,22,25,7,18,17,16,24,19,14,13,15,23,20,6,5,2,4,3,1/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:50SOO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s13;s5s13;;s16;s1;s1s15;s3s13s16;s11s18;s12s18;s4s14s17;s2s14;s19s24;s16;s17;s26;s27s28;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s21;s22;s25;s26;s27;s5;s5;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.077204 0.000000 5.453225 6.020499 0.000000 6.768489 2.583998 5.342970 0.000000 3.043710 5.571774 2.578334 6.051282 0.000000 6.063100 7.582990 9.841800 9.499718 8.041304 0.000000 4.571830 6.547944 8.575022 8.514167 6.649682 1.491271 0.000000 6.881340 8.281914 11.115270 10.410766 9.202504 1.564816 2.583716 0.000000 6.786303 8.859310 10.339984 10.615414 8.528182 1.560320 2.519242 2.486241 0.000000 6.786984 7.286398 9.897079 8.996522 8.430802 1.560192 2.519083 2.486206 2.517039 0.000000 4.058421 6.175118 7.397927 7.839985 5.598947 2.499828 1.394713 3.879666 3.065913 3.066535 0.000000 4.058325 6.318043 8.745685 8.537719 6.628652 2.499850 1.394802 2.867583 3.594597 3.594306 2.415793 0.000000 4.095982 3.686837 2.373112 3.612044 2.459768 8.321244 7.036856 9.447915 9.111974 8.310639 6.059249 7.060208 0.000000 4.585698 2.426699 3.618285 2.363340 3.729248 8.221652 7.022785 9.240878 9.199072 8.043214 6.207866 6.998945 1.396405 0.000000 2.801541 4.155400 2.834953 4.782062 1.417511 7.580270 6.199853 8.680039 8.297248 7.811982 5.245742 6.127059 1.400009 2.420699 0.000000 6.609804 5.158115 2.323480 3.593007 4.350453 10.408395 9.252655 11.626264 11.124566 10.157036 8.169389 9.445094 2.546041 2.903961 3.823778 0.000000 6.924056 4.347567 3.586068 2.333850 5.175406 10.329018 9.242038 11.458713 11.196114 9.939461 8.280315 9.399462 2.903902 2.546134 4.303713 1.396627 0.000000 1.784865 5.242263 6.470057 7.159401 4.235137 4.278236 2.786965 5.147602 5.057370 5.058028 2.413638 2.413531 4.958457 5.205900 3.849354 7.421872 7.589516 0.000000 1.793169 3.637599 4.228634 5.018860 2.416095 6.640410 5.217348 7.591651 7.505178 6.975843 4.493418 4.943839 2.420569 2.793589 1.395311 4.966609 5.158781 2.759299 0.000000 5.285637 4.921303 1.224580 4.119303 2.873940 9.468889 8.225408 10.690142 10.125396 9.404787 7.122892 8.365187 1.477074 2.494882 2.486927 1.477168 2.495032 6.202576 3.769058 0.000000 2.758225 5.516313 6.235559 7.130209 4.265898 3.781551 2.415798 4.997607 4.362124 4.362913 1.394828 2.789504 4.923373 5.236430 3.962208 7.173750 7.392217 1.393495 3.221944 6.010940 0.000000 2.758169 5.675998 7.787286 7.891107 5.548862 3.781666 2.415993 4.260013 4.748700 4.748860 2.789728 1.394852 6.113377 6.153836 5.071829 8.598607 8.627500 1.393511 3.825269 7.441385 2.415928 0.000000 6.062400 2.872073 4.118792 1.224701 4.954517 9.286659 8.200346 10.308062 10.287213 8.909568 7.383293 8.257755 2.494749 1.477091 3.777472 2.494930 1.477121 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11.308442 5.224322 4.205097 10.575850 8.122583 7.138924 13.625699 13.052867 14.602060 14.336791 1.783228 0.000000 6.903385 8.985600 12.081879 11.527890 9.780657 2.213629 2.858230 1.105754 2.780101 3.506312 4.210037 2.870818 10.308861 10.132842 9.313265 12.768113 12.636167 5.206051 7.967287 11.679626 5.210361 4.203055 11.376614 8.902433 7.751262 14.081310 13.843656 15.162583 15.052179 1.783217 1.794422 0.000000 6.730643 8.439055 10.827535 10.553868 8.860367 2.220601 2.795267 3.502505 1.104588 2.805260 2.792759 4.089002 9.288005 9.195984 8.449795 11.457937 11.392972 5.037813 7.403132 10.467540 4.057871 5.052678 10.318060 8.228048 7.294861 12.646903 12.530764 13.669983 13.616049 3.750734 4.387748 3.815291 0.000000 7.977530 9.510901 12.418355 11.787367 10.371471 2.199042 3.497435 2.738176 1.105987 2.780732 4.102208 4.575698 10.753484 10.556743 9.907487 12.985718 12.834525 6.189397 8.741874 12.008426 5.450584 5.826540 11.663709 9.460479 8.512526 14.225201 13.950667 15.228644 15.100471 2.488717 3.760360 3.091067 1.786165 0.000000 6.740266 9.210751 11.439233 11.496901 9.219185 2.209587 2.790269 2.785103 1.105261 3.516186 3.406714 3.607852 9.945083 9.953538 8.926090 12.286806 12.301212 5.062820 7.785895 11.169056 4.518874 4.685574 11.201738 8.924769 7.800069 13.494406 13.521863 14.604521 14.617139 3.116545 3.815703 2.587572 1.786576 1.791978 0.000000 8.016406 8.095609 12.141301 10.398336 10.341199 2.199400 3.498755 2.744392 2.776095 1.105962 4.107503 4.576542 10.146531 9.617267 9.566890 12.252954 11.834776 6.196162 8.330630 11.483896 5.463357 5.827199 10.529085 8.396083 7.706956 13.570561 12.811538 14.419277 14.066207 2.497545 3.098239 3.765827 3.136305 2.554602 3.794814 0.000000 6.769143 6.752579 10.495684 8.928991 8.817725 2.220274 2.791208 3.503145 2.809960 1.104674 2.798555 4.080350 8.553919 8.065522 8.030977 10.594470 10.219734 5.038048 6.892436 9.840959 4.070877 5.043128 8.976347 6.937728 6.302872 11.883119 11.211768 12.735642 12.426130 3.755657 3.813600 4.387475 2.619903 3.151342 3.830627 1.786512 0.000000 6.828531 6.502619 10.934260 8.922928 9.175202 2.210147 2.798686 2.781516 3.516538 1.105464 3.432636 3.608566 8.799776 8.175198 8.279251 10.938059 10.459181 5.086161 6.983063 10.196346 4.559939 4.689355 9.088541 6.874526 6.212623 12.302310 11.444251 13.139014 12.743626 3.112896 2.582946 3.812221 3.830217 3.795629 4.381770 1.791435 1.786951 0.000000 5.004624 6.275437 8.709865 8.303131 6.888708 2.765576 2.188147 4.279481 2.920810 2.939165 1.096012 3.429121 7.054408 6.915499 6.325107 9.197965 9.101604 3.422496 5.313395 8.253979 2.155782 3.909245 8.028511 5.989818 5.134958 10.415615 10.246782 11.419327 11.342234 4.916950 4.724077 4.714191 2.294142 3.823533 3.461569 3.832165 2.313984 3.497275 0.000000 4.969634 7.208289 10.242878 9.764860 7.939516 2.830316 2.182949 2.521783 3.944664 3.936309 3.430081 1.093583 8.416184 8.258019 7.409841 10.920240 10.807227 3.423183 6.015169 9.814929 3.912802 2.160240 9.551790 7.025739 5.802545 12.248760 12.048760 13.345515 13.253652 3.604187 2.294091 2.301340 4.615395 4.697578 3.818205 4.695131 4.602475 3.804742 4.350084 0.000000 2.988221 5.164724 6.308867 6.899742 4.415046 4.747560 3.465082 6.027911 5.077233 5.105099 2.177577 3.914415 4.834506 5.032564 3.953350 7.075342 7.216158 2.179948 3.130908 5.971885 1.094930 3.437985 6.315573 4.386453 3.411952 8.252565 8.492765 9.379125 9.486007 6.904003 6.243484 6.224632 4.539497 6.111451 5.246051 6.131118 4.564302 5.303093 2.481778 5.007678 0.000000 2.923441 6.227968 8.283588 8.568416 5.913764 4.786168 3.460929 4.941074 5.736778 5.728079 3.908446 2.183140 6.643474 6.730473 5.507796 9.180084 9.246712 2.174546 4.192426 7.971654 3.438207 1.095038 8.133411 5.687420 4.321589 10.449852 10.567221 11.623641 11.676646 6.043171 4.678957 4.683205 6.060743 6.701473 5.504690 6.697033 6.044126 5.494587 5.004235 2.485647 4.342821 0.000000 2.957567 2.652721 6.180550 5.007405 4.588120 5.720436 4.402484 6.490894 6.815687 5.769583 3.951286 4.090058 3.931340 3.458534 3.450871 6.276500 6.001801 2.707032 2.151321 5.405158 3.131029 3.283269 4.714941 2.182806 1.097529 7.669080 7.218636 8.644245 8.447070 7.463208 6.107485 6.822922 6.694633 7.755408 7.105816 6.849369 5.581924 5.283437 4.657202 4.859007 3.385505 3.623423 0.000000 7.831823 7.329790 2.439805 5.808606 5.004323 12.942611 11.577775 14.082386 13.448060 12.947713 10.452180 11.521567 4.147956 4.953285 5.088328 2.161655 3.435899 9.166105 6.469221 2.681996 9.199768 10.394706 4.706485 6.347945 6.978450 1.094045 3.921854 2.190362 3.452091 15.023351 13.963988 14.290628 12.830079 14.449128 13.610763 13.978804 12.280696 12.758985 10.653737 12.465569 8.385888 10.575063 8.075260 0.000000 8.858239 5.075151 5.802514 2.444156 7.321336 12.282116 11.202281 13.328548 13.146387 11.743882 10.260704 11.288092 4.947411 4.155665 6.377795 3.431218 2.158325 9.517997 7.019993 4.682007 9.393051 10.495494 2.675572 5.130862 6.493509 3.922237 1.094433 3.453827 2.191879 14.117931 12.957057 13.872498 12.625961 13.965974 13.658662 12.644571 11.104505 11.253867 10.358941 12.114826 8.800633 10.779884 7.301805 5.015613 0.000000 2.528927 6.191787 3.499863 7.022019 1.019730 8.405263 6.897928 9.337629 8.797628 9.005362 6.028061 6.554973 3.382339 4.594878 2.080451 5.373573 6.195957 4.157504 2.634795 3.889876 4.630252 5.295656 5.918917 4.822319 4.017865 6.218593 7.590885 7.601033 8.202889 10.370275 9.369120 9.225427 8.414335 9.896649 8.624533 10.081017 8.629138 8.996584 6.601783 7.440005 4.168353 5.396584 4.721403 5.935845 8.297091 0.000000 4.056020 6.176545 1.724939 6.289936 1.036592 9.773408 8.293728 10.795037 10.202271 10.169162 7.296377 8.054987 2.600952 4.042431 2.049736 3.868901 4.935718 5.617656 3.353585 2.431115 5.909557 6.821113 5.056379 4.792979 4.508101 4.513047 6.250489 5.915732 6.662017 11.806139 10.774164 10.792899 9.719735 11.279840 10.144740 11.247399 9.675423 10.098222 7.732381 8.972890 5.254056 6.943259 5.467765 4.141207 7.093318 1.814396 0.000000 10.002437 8.319147 4.866472 6.136948 7.367676 14.674505 13.400133 15.836935 15.252909 14.461386 12.267600 13.424844 5.970577 6.276261 7.186923 3.442780 3.929315 11.184546 8.440548 4.678545 11.122705 12.382193 5.427586 7.681567 8.637623 2.173298 3.440606 1.095414 2.184054 16.724505 15.649227 16.167787 14.603819 16.193396 15.543449 15.442484 13.742143 14.191551 12.374213 14.357637 10.304372 12.594726 9.695612 2.531495 4.362153 8.343526 6.591299 0.000000 10.422859 7.429047 6.129498 4.872795 8.282207 14.387421 13.239416 15.506770 15.120785 13.937039 12.186515 13.325253 6.268214 5.979027 7.685133 3.925280 3.442987 11.331032 8.658336 5.409953 11.203538 12.424882 4.684285 7.211403 8.445994 3.439315 2.173741 2.183688 1.095474 16.324638 15.209188 15.984466 14.514640 15.979804 15.564747 14.855138 13.231311 13.538554 12.248339 14.206559 10.476431 12.681585 9.383256 4.360238 2.533047 9.298267 7.750201 2.513677 0.000000 5.113175 0.992718 6.861784 3.598317 6.020157 6.807556 5.817764 7.569476 8.013230 6.346909 5.375920 5.756446 4.435336 3.269506 4.675255 6.131833 5.369460 4.826414 3.832361 5.769475 4.885467 5.283113 3.879583 1.969619 2.443712 7.538693 6.275158 8.198949 7.645690 8.378639 7.040796 8.149815 7.846062 8.793123 8.543273 7.298077 6.068090 5.645105 5.786389 6.401268 4.965329 5.631393 2.230218 8.213506 6.042126 6.437889 6.683172 9.293512 8.417619 0.000000 0.3696918 0.0628868 0.0574047 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= 311 311 311 312 313 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 123927 LenC2= 18255 LenP2D= 55130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.31D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 313 313 313 314 314 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1603.42633221502 -1602.94669785047 0.479634364553 -1603.11558157970 -0.168883729232 -1602.29497184176 0.820609737937 -1603.84783766040 -1.552865818640 -1603.78154891183 0.066288748576 -1603.96590341355 -0.184354501721 -1603.98040133338 -0.014497919830 -1603.98461813812 -0.004216804745 -1603.98531298074 -0.000694842614 -1603.98535431917 -0.000041338435 -1603.98536332364 -0.000009004472 -1603.98573372683 -0.000370403186 -1603.98575082532 -0.000017098486 -1603.98574084694 0.000009978372 -1603.98575143714 -0.000010590193 -1603.98575195231 -0.000000515175 -1603.98575195578 -0.000000003470 -1603.98575195600 -0.000000000218 -1603.98575195592 0.000000000078 -1603.98575195601 -0.000000000087 -1603.98575196 21 1.598867388219e+03 -9.215260414808e+03 3.282809196671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 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. 1.65061528e+00 6.73751443e-02 3.53141477e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003111765 0.034672131 -0.013670216 -0.017400127 -0.023829786 -0.002578523 -0.002478454 0.076194540 0.037115792 -0.001682430 -0.064245622 -0.029243815 0.008738545 -0.020728307 -0.013924909 0.036138154 -0.027823852 0.019089469 0.015450950 -0.008587788 -0.002907908 -0.008724443 0.005552133 -0.001095512 -0.004653008 0.003341319 -0.001391105 -0.004774227 0.003420830 -0.001339285 -0.010294990 0.003970309 0.004675000 -0.001573160 0.005589203 -0.009655711 -0.016620653 0.005938518 0.010866500 -0.012172123 -0.020751732 -0.003531906 -0.000801512 0.063921077 0.028291964 0.003487992 0.004393026 0.000192420 0.001851229 -0.002218324 -0.001896101 0.001063825 -0.004497213 0.000339088 0.015185181 -0.021697129 -0.015428603 0.002950558 -0.057720821 -0.028485920 -0.003573847 -0.000554934 0.014324888 0.001571490 0.003637701 -0.011317664 0.001246110 0.038765765 0.017430132 0.007189635 0.002944748 -0.000744118 0.001802864 0.012861905 0.003236537 -0.007780833 0.007468444 0.007576183 -0.006657183 -0.010060824 -0.001327746 -0.005726266 0.008352406 0.006928739 -0.005525345 -0.010764342 -0.002189417 0.001072064 -0.002260994 0.005166085 -0.002195171 -0.002835295 -0.005706540 0.002695447 0.005411311 -0.003127190 -0.005045711 0.001611041 0.004382339 0.003657786 -0.004782618 0.000487842 0.002305246 0.005420373 -0.002008661 0.005640941 -0.001641808 0.001726261 -0.005080574 0.001519753 0.004376447 -0.002736462 -0.003135640 -0.004755771 0.001284157 -0.002393992 0.005346594 0.006036665 -0.003767866 0.000606420 -0.005728110 0.002893762 0.000631203 -0.002508441 0.002732468 -0.005355984 0.006037062 0.000693132 -0.002421548 0.005251181 0.005585049 -0.000107407 0.005738655 -0.003219122 -0.004488425 0.008214446 0.000559237 -0.003239515 -0.012795218 -0.004249610 0.004322818 -0.004907847 0.002146351 0.003515132 -0.004733988 -0.004203381 0.000469778 0.014671706 -0.003625532 -0.009158128 0.076194540 0.015020726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1604.01936864705 -1604.01940584737 -0.000037200313 -1604.01940516287 0.000000684496 -1604.01940593158 -0.000000768707 -1604.01940606658 -0.000000135002 -1604.01940609819 -0.000000031609 -1604.01940609874 -0.000000000553 -1604.01940609899 -0.000000000254 -1604.01940609901 -0.000000000014 -1604.01940609890 0.000000000108 -1604.01940610 10 1.596922308768e+03 -9.088691169132e+03 3.220597552951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 402653184 MDV= 402416235 LenX= 402416235 LenY= 402300194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22735 0.97808 1.00693 1.07430 0.86570 1.78859 1.79693 1.81005 0.21197 0.21121 0.20901 0.57947 0.67965 0.84924 0.28905 0.56033 0.88957 1.13236 0.85933 0.95731 0.89844 1.10325 1.07193 1.26472 0.28261 0.31771 0.47932 1.13249 0.85924 0.96376 0.88861 1.30892 1.04121 1.02720 0.45787 0.23702 0.38982 1.13255 0.85911 0.97856 0.86746 1.33650 1.04219 0.97817 0.41675 0.22078 0.34499 1.15910 0.83124 0.82103 0.77476 1.04163 0.96797 1.13033 0.27389 0.19319 0.48115 1.17439 0.81397 0.72540 0.51455 0.84960 0.85176 0.86136 0.04339 0.02174 0.00962 1.17446 0.81388 0.75621 0.43749 0.87622 0.79837 0.88577 -0.08142 0.06574 -0.21803 1.17426 0.81424 0.72338 0.71703 0.89000 0.92012 0.89417 0.20036 0.23343 0.17742 1.17428 0.81427 0.72571 0.70076 0.90947 0.91521 0.87209 0.20168 0.21927 0.16095 1.17428 0.81427 0.72577 0.70078 0.91840 0.85832 0.91970 0.20856 0.13582 0.23955 1.17437 0.81399 0.75164 0.54894 0.88617 0.81856 0.91108 0.06317 0.21747 0.20505 1.17438 0.81399 0.74966 0.57827 0.90071 0.81154 0.90342 0.15339 0.17124 0.14943 1.17424 0.81380 0.73798 0.50406 0.88868 0.89550 0.84478 -0.03841 -0.20391 0.21845 1.17428 0.81375 0.74190 0.51714 0.89548 0.89915 0.82517 -0.01870 -0.25688 0.19935 1.17438 0.81383 0.76151 0.38050 0.92344 0.85536 0.78765 -0.21806 0.00919 0.13509 1.17433 0.81371 0.75185 0.48505 0.90986 0.91016 0.79442 -0.03536 -0.26064 0.18321 1.17435 0.81369 0.75207 0.49889 0.90955 0.91301 0.78392 -0.02858 -0.25121 0.17824 1.17443 0.81399 0.74149 0.62235 0.84042 0.81681 0.91138 0.08438 0.15440 0.07197 1.17438 0.81387 0.73341 0.68547 0.85001 0.89915 0.83084 0.05869 0.17007 0.27171 1.17453 0.81363 0.77987 0.38751 0.92691 0.84506 0.72433 0.22594 0.06281 0.18547 1.17439 0.81399 0.75277 0.53548 0.90809 0.81339 0.88872 0.12673 0.12181 0.08852 1.17440 0.81401 0.75250 0.54773 0.88273 0.81479 0.91166 -0.01205 0.20334 0.19003 1.17453 0.81365 0.78045 0.38918 0.91558 0.85405 0.72703 0.29177 0.08595 0.18367 1.17441 0.81381 0.76802 0.36203 0.94923 0.77448 0.81318 0.00388 0.05209 0.16063 1.17430 0.81398 0.74476 0.54628 0.92209 0.91028 0.81027 0.09660 0.09872 0.25027 1.17438 0.81397 0.75526 0.55785 0.90174 0.95455 0.75383 0.05210 0.20359 0.21276 1.17438 0.81396 0.75529 0.56257 0.90354 0.95295 0.75384 0.05260 0.20729 0.20695 1.17442 0.81411 0.75628 0.53753 0.93126 0.90688 0.76282 0.13644 -0.01712 0.22930 1.17443 0.81411 0.75680 0.53833 0.92809 0.91311 0.75839 0.10883 0.02599 0.21098 0.51093 0.26816 0.51143 0.27301 0.51128 0.27078 0.51310 0.27153 0.51059 0.27730 0.51039 0.26492 0.51056 0.27604 0.51310 0.26956 0.51064 0.26839 0.51642 0.24759 0.51748 0.22694 0.51361 0.22474 0.51352 0.22979 0.51063 0.23361 0.51031 0.19965 0.50945 0.19916 0.48959 0.18932 0.45711 0.15257 0.51552 0.24898 0.51545 0.24890 0.48515 0.15822 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 S O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.231544 -0.366976 -0.306140 -0.177083 -0.674270 0.134227 0.491321 -0.744398 -0.693690 -0.695462 -0.390456 -0.406022 0.164827 0.209343 0.377106 0.273416 0.256061 -0.231624 -0.487611 -0.126068 -0.223893 -0.279137 -0.215877 0.128227 -0.367546 -0.380020 -0.383365 -0.231936 -0.229069 0.220907 0.215565 0.217938 0.215366 0.212108 0.224688 0.213408 0.217346 0.220975 0.235991 0.255577 0.261643 0.256685 0.255751 0.290037 0.291389 0.321086 0.390314 0.235505 0.235657 0.356637 0.00000 2.32903566e+00 1.81658915e-01 3.09187418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9198 0.4617 0.7859 5.9896 -142.1669 -184.2418 -174.8233 -8.8546 -6.2298 -2.4600 24.9104 -17.1645 -7.7460 -8.8546 -6.2298 -2.4600 -108.0882 0.3635 -40.7002 10.9948 -76.7731 25.0428 6.3911 -15.7504 -5.2477 1.4453 -18296.1679 -2862.3525 -1017.7407 250.9432 -455.5023 210.5537 34.4668 -162.8244 28.9694 -4020.4485 -3695.0819 -659.3849 -89.3633 -96.3326 57.9123 0 -1604.0194061 4.908E-9 1.137E-5 18.5203066,-12.761353,-5.7589536,-6.5831601,-4.6316816,-1.8289176 C01 [X(C24H21N1O3S1)] 2.3290357 0.1816589 0.3091874 @ -0.000006751 -0.000009279 -0.000005462 0.000001294 -0.000004608 -0.000004143 0.000002985 0.000005437 -0.000005965 0.000007857 0.000001285 0.000009133 -0.000004229 -0.000005816 -0.000019335 -0.000024195 0.000003551 -0.000017249 -0.000009115 0.000010204 -0.000007776 -0.000010448 -0.000003672 0.000020145 0.000014216 0.000002104 -0.000003394 0.000016759 0.000010905 -0.000010730 0.000015403 0.000001578 0.000005271 0.000017819 -0.000002879 -0.000005312 0.000016630 -0.000007727 -0.000001825 0.000001248 0.000003612 0.000007472 0.000017517 -0.000002942 0.000013526 0.000000297 -0.000010994 0.000008928 -0.000000138 0.000002228 0.000025966 -0.000005843 -0.000021448 0.000067475 0.000001288 0.000016816 -0.000023867 -0.000018085 -0.000008573 -0.000007277 -0.000021059 0.000008731 -0.000028008 -0.000019388 0.000028646 -0.000023287 -0.000009323 -0.000013620 -0.000048475 -0.000010042 0.000000938 0.000012851 0.000001191 -0.000000402 0.000006550 0.000004627 -0.000000232 -0.000000807 0.000003878 -0.000005096 0.000004941 0.000001610 -0.000003583 0.000000192 -0.000000857 -0.000002752 0.000002955 0.000003840 0.000001165 0.000005059 0.000001597 -0.000002124 0.000006761 -0.000008517 0.000005010 -0.000004907 0.000004430 0.000004554 0.000003313 0.000004848 0.000006590 0.000004874 0.000001417 0.000007667 0.000000985 0.000004451 -0.000003808 0.000005885 0.000006538 0.000005773 -0.000000086 0.000000900 0.000000194 -0.000000003 0.000003479 0.000004336 -0.000012050 -0.000002473 0.000003310 -0.000000495 0.000001649 0.000002625 -0.000000945 -0.000000035 -0.000008024 -0.000004493 -0.000000211 -0.000001376 0.000001180 -0.000002723 -0.000001704 -0.000001360 0.000001391 -0.000003688 0.000003948 -0.000003554 0.000002787 -0.000006549 0.000000215 -0.000000411 0.000011382 -0.000001407 -0.000004992 0.000002224 -0.000000079 -0.000003226 0.000005211 -0.000000901 -0.000007070 0.000007574 382.3266999999997 AuxInfo=1/0/N:8,9,10,29,28,27,26,11,12,21,22,25,7,18,17,16,24,19,14,13,15,23,20,6,5,2,4,3,1/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:50SOO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s13;s5s13;;s16;s1;s1s15;s3s13s16;s11s18;s12s18;s4s14s17;s2s14;s19s24;s16;s17;s26;s27s28;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s21;s22;s25;s26;s27;s5;s5;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035849 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.3266999999997 0 1 AuxInfo=1/0/N:8,9,10,29,28,27,26,11,12,21,22,25,7,18,17,16,24,19,14,13,15,23,20,6,5,2,4,3,1/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:50SOO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s13;s5s13;;s16;s1;s1s15;s3s13s16;s11s18;s12s18;s4s14s17;s2s14;s19s24;s16;s17;s26;s27s28;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s21;s22;s25;s26;s27;s5;s5;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18327.inp" -scrdir="/scratch/" chk=000035849-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035849 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000075 0.000023 0.070823 0.024327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.141373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2667.1518640240 340 792 340 106 106 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.3266999999997 AuxInfo=1/0/N:8,9,10,29,28,27,26,11,12,21,22,25,7,18,17,16,24,19,14,13,15,23,20,6,5,2,4,3,1/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:50SOO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s13;s5s13;;s16;s1;s1s15;s3s13s16;s11s18;s12s18;s4s14s17;s2s14;s19s24;s16;s17;s26;s27s28;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s21;s22;s25;s26;s27;s5;s5;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.257169 0.000000 5.467276 6.147473 0.000000 6.983483 2.637286 5.530987 0.000000 3.021733 5.635661 2.567842 6.172052 0.000000 6.247694 7.582438 10.884617 10.000274 8.812851 0.000000 4.701854 6.528800 9.453278 8.936227 7.315216 1.546436 0.000000 7.006363 8.431866 11.968102 10.970600 9.794432 1.550152 2.573131 0.000000 6.886793 8.698902 11.374424 10.973221 9.286753 1.559186 2.531236 2.520324 0.000000 6.931785 7.134218 11.075942 9.476226 9.255285 1.559231 2.532883 2.521184 2.543040 0.000000 4.154427 5.924113 8.384915 8.115332 6.376842 2.570280 1.424936 3.900955 3.079280 3.090111 0.000000 4.135908 6.494524 9.306911 8.982707 7.030681 2.604585 1.417582 2.917618 3.656369 3.654171 2.428370 0.000000 4.163454 3.753742 2.427618 3.732150 2.461736 9.036041 7.644364 10.069698 9.744874 9.076764 6.669516 7.504739 0.000000 4.713509 2.446741 3.731291 2.434639 3.780209 8.755291 7.470768 9.758949 9.614530 8.580375 6.572405 7.392209 1.449196 0.000000 2.818829 4.263021 2.862492 4.950327 1.373149 8.209145 6.739098 9.196160 8.852565 8.473705 5.814565 6.495633 1.446100 2.518294 0.000000 6.669250 5.215558 2.394830 3.688097 4.357061 11.356755 10.038798 12.460582 12.017538 11.229248 8.976062 10.000700 2.548252 2.930262 3.861901 0.000000 7.023107 4.391023 3.686218 2.396566 5.202937 11.146480 9.916819 12.222864 11.922021 10.847400 8.912743 9.924395 2.924790 2.555524 4.370412 1.420319 0.000000 1.846718 5.253039 6.899891 7.404145 4.599130 4.402940 2.856955 5.218377 5.115761 5.124088 2.438988 2.444070 5.268845 5.436965 4.138014 7.787837 7.905946 0.000000 1.842861 3.713377 4.301813 5.166850 2.439388 6.927569 5.445097 7.835716 7.694070 7.227137 4.665068 5.124018 2.478022 2.871480 1.441445 5.026256 5.231072 2.864894 0.000000 5.323985 4.985178 1.295617 4.236392 2.872993 10.383556 8.994243 11.464389 10.995694 10.426347 7.945602 8.886403 1.474059 2.539393 2.509880 1.484778 2.525750 6.574703 3.820782 0.000000 2.849286 5.277091 7.054772 7.326440 4.975911 3.880267 2.475608 5.047477 4.387798 4.406429 1.408137 2.819521 5.426841 5.511326 4.465231 7.802295 7.866745 1.414689 3.359394 6.681039 0.000000 2.810733 5.894110 8.125079 8.264434 5.786066 3.906936 2.472350 4.331660 4.821989 4.820442 2.813445 1.415710 6.417134 6.455733 5.314045 8.955236 8.987879 1.409765 3.960177 7.770090 2.445775 0.000000 6.204883 2.896150 4.257887 1.274224 5.018165 9.897033 8.708260 10.917752 10.776217 9.545998 7.796471 8.707596 2.556576 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5.215072 7.655885 11.308442 5.224323 4.205098 10.575850 8.122584 7.138925 13.625699 13.052867 14.602061 14.336791 1.783228 0.000000 6.903385 8.985599 12.081879 11.527889 9.780657 2.213629 2.858230 1.105754 2.780101 3.506312 4.210036 2.870817 10.308862 10.132842 9.313265 12.768113 12.636167 5.206050 7.967287 11.679625 5.210361 4.203056 11.376614 8.902433 7.751262 14.081310 13.843656 15.162584 15.052178 1.783216 1.794423 0.000000 6.730644 8.439055 10.827535 10.553867 8.860368 2.220601 2.795267 3.502505 1.104588 2.805260 2.792759 4.089002 9.288006 9.195984 8.449795 11.457938 11.392972 5.037814 7.403132 10.467540 4.057871 5.052678 10.318061 8.228048 7.294861 12.646903 12.530765 13.669984 13.616048 3.750734 4.387748 3.815291 0.000000 7.977531 9.510900 12.418355 11.787367 10.371471 2.199042 3.497436 2.738176 1.105987 2.780732 4.102208 4.575698 10.753485 10.556743 9.907488 12.985719 12.834525 6.189397 8.741874 12.008427 5.450584 5.826540 11.663710 9.460479 8.512527 14.225201 13.950668 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5.802545 12.248759 12.048760 13.345515 13.253652 3.604186 2.294091 2.301340 4.615395 4.697578 3.818204 4.695131 4.602475 3.804741 4.350083 0.000000 2.988221 5.164724 6.308866 6.899741 4.415046 4.747561 3.465082 6.027912 5.077234 5.105100 2.177578 3.914416 4.834506 5.032563 3.953350 7.075342 7.216157 2.179949 3.130907 5.971884 1.094930 3.437985 6.315573 4.386453 3.411952 8.252564 8.492765 9.379125 9.486007 6.904004 6.243484 6.224632 4.539498 6.111452 5.246051 6.131118 4.564303 5.303093 2.481778 5.007679 0.000000 2.923441 6.227968 8.283587 8.568415 5.913763 4.786168 3.460929 4.941074 5.736779 5.728079 3.908446 2.183140 6.643474 6.730473 5.507796 9.180084 9.246713 2.174545 4.192426 7.971653 3.438207 1.095038 8.133411 5.687420 4.321590 10.449852 10.567221 11.623642 11.676645 6.043171 4.678958 4.683205 6.060743 6.701473 5.504690 6.697033 6.044126 5.494586 5.004234 2.485648 4.342822 0.000000 2.957567 2.652721 6.180550 5.007405 4.588120 5.720435 4.402484 6.490893 6.815687 5.769583 3.951286 4.090058 3.931341 3.458534 3.450872 6.276501 6.001801 2.707032 2.151321 5.405158 3.131029 3.283268 4.714942 2.182807 1.097530 7.669081 7.218637 8.644246 8.447070 7.463207 6.107484 6.822921 6.694633 7.755408 7.105815 6.849368 5.581923 5.283436 4.657202 4.859006 3.385506 3.623423 0.000000 7.831822 7.329791 2.439806 5.808606 5.004323 12.942611 11.577775 14.082386 13.448061 12.947713 10.452180 11.521568 4.147956 4.953285 5.088328 2.161655 3.435899 9.166106 6.469221 2.681996 9.199768 10.394706 4.706485 6.347945 6.978450 1.094045 3.921854 2.190363 3.452091 15.023352 13.963989 14.290628 12.830080 14.449129 13.610763 13.978805 12.280696 12.758985 10.653737 12.465569 8.385888 10.575063 8.075261 0.000000 8.858239 5.075151 5.802514 2.444156 7.321336 12.282116 11.202281 13.328548 13.146387 11.743882 10.260704 11.288092 4.947410 4.155665 6.377795 3.431218 2.158324 9.517997 7.019992 4.682007 9.393051 10.495493 2.675572 5.130862 6.493508 3.922237 1.094432 3.453827 2.191878 14.117931 12.957057 13.872498 12.625961 13.965974 13.658662 12.644570 11.104505 11.253867 10.358940 12.114825 8.800633 10.779884 7.301805 5.015613 0.000000 2.528927 6.191787 3.499863 7.022019 1.019729 8.405263 6.897928 9.337629 8.797628 9.005362 6.028061 6.554973 3.382339 4.594878 2.080450 5.373573 6.195956 4.157505 2.634795 3.889876 4.630251 5.295656 5.918917 4.822319 4.017865 6.218593 7.590885 7.601034 8.202889 10.370275 9.369120 9.225427 8.414336 9.896650 8.624532 10.081017 8.629138 8.996583 6.601782 7.440005 4.168352 5.396584 4.721403 5.935845 8.297091 0.000000 4.056020 6.176546 1.724939 6.289936 1.036593 9.773408 8.293728 10.795038 10.202272 10.169163 7.296378 8.054988 2.600952 4.042431 2.049736 3.868901 4.935718 5.617657 3.353585 2.431115 5.909558 6.821113 5.056378 4.792979 4.508101 4.513046 6.250489 5.915733 6.662017 11.806140 10.774165 10.792899 9.719736 11.279841 10.144741 11.247400 9.675424 10.098222 7.732382 8.972891 5.254056 6.943259 5.467766 4.141207 7.093318 1.814397 0.000000 10.002437 8.319147 4.866473 6.136948 7.367677 14.674505 13.400133 15.836935 15.252910 14.461386 12.267600 13.424844 5.970577 6.276261 7.186923 3.442780 3.929315 11.184547 8.440548 4.678545 11.122705 12.382193 5.427586 7.681567 8.637622 2.173298 3.440606 1.095414 2.184054 16.724505 15.649228 16.167787 14.603820 16.193396 15.543449 15.442484 13.742143 14.191551 12.374213 14.357636 10.304372 12.594726 9.695613 2.531495 4.362152 8.343526 6.591299 0.000000 10.422858 7.429047 6.129498 4.872796 8.282207 14.387421 13.239415 15.506770 15.120785 13.937039 12.186515 13.325253 6.268213 5.979027 7.685133 3.925279 3.442987 11.331033 8.658336 5.409953 11.203538 12.424881 4.684285 7.211403 8.445994 3.439315 2.173740 2.183687 1.095474 16.324638 15.209188 15.984466 14.514640 15.979805 15.564747 14.855138 13.231311 13.538554 12.248339 14.206559 10.476430 12.681584 9.383256 4.360238 2.533047 9.298266 7.750201 2.513676 0.000000 5.113175 0.992717 6.861783 3.598316 6.020157 6.807556 5.817764 7.569476 8.013231 6.346909 5.375921 5.756447 4.435337 3.269506 4.675256 6.131833 5.369460 4.826414 3.832361 5.769475 4.885467 5.283113 3.879583 1.969619 2.443712 7.538693 6.275159 8.198949 7.645689 8.378639 7.040797 8.149816 7.846062 8.793124 8.543273 7.298077 6.068090 5.645104 5.786389 6.401268 4.965330 5.631394 2.230218 8.213506 6.042126 6.437889 6.683173 9.293512 8.417618 0.000000 C24H21NO3S 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 0 382.3266999999997 AuxInfo=1/0/N:8,9,10,29,28,27,26,11,12,21,22,25,7,18,17,16,24,19,14,13,15,23,20,6,5,2,4,3,1/E:(1,2,3)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:50SOO1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;;s13;s5s13;;s16;s1;s1s15;s3s13s16;s11s18;s12s18;s4s14s17;s2s14;s19s24;s16;s17;s26;s27s28;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s21;s22;s25;s26;s27;s5;s5;s28;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3696918 0.0628868 0.0574047 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= 24310 NPrTT= 123927 LenC2= 18255 LenP2D= 55130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.31D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 312 313 314 314 314 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1603.43790771782 -1601.83750295062 1.600404767194 -1603.31988985823 -1.482386907606 -1603.75838390661 -0.438494048383 -1603.96454606613 -0.206162159519 -1604.00676486085 -0.042218794716 -1604.01478938616 -0.008024525318 -1604.01844153436 -0.003652148194 -1604.01893748434 -0.000495949982 -1604.01900187387 -0.000064389531 -1604.01901215113 -0.000010277259 -1604.01941810557 -0.000405954444 -1604.01943042741 -0.000012321836 -1604.01942670592 0.000003721491 -1604.01943107071 -0.000004364792 -1604.01943123385 -0.000000163138 -1604.01943123830 -0.000000004456 -1604.01943123893 -0.000000000630 -1604.01943123917 -0.000000000240 -1604.01943123923 -0.000000000055 -1604.01943123917 0.000000000062 -1604.01943124 21 1.596922097766e+03 -9.088690385693e+03 3.220596992664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 2.14D+03 3.75D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 4.46D+02 2.49D+00. 150 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.82D+00 1.37D-01. 150 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 2.01D-03 2.98D-03. 107 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 3.33D-07 3.80D-05. 25 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 3.97D-11 5.93D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 9.96D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 735 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 549.923 19.354 298.213 -43.934 8.257 185.236 973.976 72.697 763.146 -136.369 44.297 360.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9233.800S Fri May 5 14:00:06 2017 -88.11506 -18.80185 -18.75197 -18.73759 -14.01287 -9.98723 -9.98579 -9.98040 -9.97743 -9.96121 -9.95594 -9.93447 -9.93337 -9.93161 -9.93160 -9.93066 -9.92833 -9.92812 -9.92282 -9.92250 -9.92201 -9.92077 -9.91657 -9.91628 -9.91153 -9.90990 -9.89510 -9.89501 -9.89431 -7.71641 -5.73974 -5.73440 -5.72572 -0.98455 -0.94277 -0.93160 -0.86034 -0.80713 -0.79448 -0.78432 -0.76295 -0.74208 -0.71409 -0.69607 -0.68940 -0.68775 -0.68032 -0.65293 -0.62929 -0.62658 -0.61410 -0.59575 -0.58113 -0.56422 -0.55438 -0.55145 -0.52134 -0.51428 -0.50883 -0.50804 -0.47823 -0.46653 -0.46091 -0.43933 -0.43472 -0.43170 -0.42180 -0.41559 -0.41436 -0.40703 -0.40212 -0.39750 -0.39496 -0.38860 -0.38464 -0.38203 -0.37867 -0.36280 -0.36146 -0.36024 -0.35517 -0.35308 -0.34445 -0.34269 -0.33821 -0.33026 -0.32973 -0.32680 -0.32247 -0.31925 -0.31322 -0.30647 -0.30298 -0.30090 -0.29547 -0.28992 -0.27108 -0.25505 -0.24713 -0.24224 -0.23496 -0.23119 -0.21391 -0.21100 -0.18792 -0.18040 -0.12465 -0.07700 -0.06384 -0.05821 -0.05559 -0.02982 -0.00775 0.00901 0.01659 0.02250 0.02624 0.06612 0.07415 0.08129 0.09105 0.09644 0.10197 0.10544 0.10729 0.11036 0.11146 0.11904 0.12752 0.12994 0.13176 0.13569 0.14566 0.14965 0.15283 0.15357 0.15458 0.16090 0.16268 0.16388 0.16583 0.17660 0.18920 0.19203 0.19534 0.19909 0.20001 0.20220 0.20702 0.20944 0.21603 0.22255 0.22527 0.23058 0.23744 0.24359 0.24757 0.25675 0.25803 0.26200 0.27246 0.27292 0.27533 0.27663 0.28517 0.28639 0.28965 0.29417 0.29542 0.29976 0.30343 0.30942 0.31430 0.31899 0.32914 0.33377 0.33631 0.33923 0.34188 0.34582 0.35288 0.35545 0.36056 0.36176 0.37041 0.37094 0.37381 0.37562 0.37649 0.37975 0.38083 0.38255 0.38460 0.38767 0.39573 0.39710 0.39876 0.40294 0.40805 0.41509 0.41630 0.42352 0.42862 0.43584 0.44330 0.44751 0.45428 0.45854 0.46153 0.47122 0.48101 0.48505 0.48660 0.49323 0.49873 0.50642 0.50946 0.52225 0.52882 0.53507 0.54157 0.54620 0.55957 0.56019 0.57685 0.58201 0.58753 0.59094 0.60152 0.61588 0.61842 0.62738 0.63207 0.63522 0.64064 0.65383 0.66949 0.68024 0.68811 0.70257 0.71738 0.72999 0.74634 0.74910 0.76987 0.77259 0.77881 0.78697 0.79756 0.81816 0.84186 0.84637 0.84928 0.86667 0.87095 0.88366 0.89575 0.90060 0.91134 0.92297 0.93754 0.94098 0.94641 0.95368 0.97394 0.97657 0.98713 1.00426 1.01920 1.02828 1.04264 1.04488 1.05567 1.06883 1.07804 1.08001 1.08478 1.08602 1.11107 1.12176 1.13001 1.13340 1.13945 1.14075 1.15323 1.16041 1.16636 1.17980 1.18550 1.19994 1.22337 1.24711 1.24734 1.24866 1.27053 1.29018 1.29474 1.33401 1.33679 1.36572 1.43791 1.46425 1.48546 1.49221 1.66815 1.73400 1.75961 5.13605 5.14430 5.28272 7.51394 22.23249 22.31971 22.43871 22.51179 22.51960 22.55653 22.56666 22.57618 22.58063 22.59042 22.61919 22.61972 22.62764 22.64789 22.65498 22.69182 22.70202 22.70914 22.71903 22.72386 22.73725 22.77287 22.78958 22.79350 31.50217 41.51371 41.55069 41.58310 191.78388 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 S O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.231588 -0.366979 -0.306114 -0.177074 -0.674264 0.134417 0.491270 -0.744412 -0.693753 -0.695496 -0.390579 -0.405945 0.164815 0.209298 0.377144 0.273403 0.255947 -0.231744 -0.487670 -0.126101 -0.223849 -0.279097 -0.215865 0.128249 -0.367507 -0.379960 -0.383276 -0.231920 -0.229070 0.220914 0.215564 0.217933 0.215373 0.212111 0.224687 0.213412 0.217336 0.220970 0.236014 0.255580 0.261621 0.256693 0.255762 0.290016 0.291367 0.321085 0.390306 0.235501 0.235663 0.356637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O N C C C C C C C C C C C C C C C C C C C C C C C C 0.231588 -0.010342 -0.306114 -0.177074 0.037127 0.134417 0.491270 -0.090002 -0.041582 -0.043778 -0.154565 -0.150365 0.164815 0.209298 0.377144 0.273403 0.255947 -0.231744 -0.487670 -0.126101 0.037772 -0.022404 -0.215865 0.128249 -0.111745 -0.089944 -0.091910 0.003581 0.006593 0.00000 2.32659421e+00 2.57433313e-01 2.70388323e-01 5.49922503e+02 1.93538836e+01 2.98213482e+02 -4.39336887e+01 8.25741107e+00 1.85235692e+02 -2.7824 -0.0017 -0.0007 -0.0005 3.6924 6.2861 12.2995 16.9907 22.1700 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9540 16.9083 22.1568 37.3854 51.5666 60.3182 81.2266 101.8175 131.5706 133.9109 152.5539 168.6888 185.8816 194.8474 213.5452 224.5804 248.8397 260.7750 271.1067 290.9745 302.5649 303.6349 317.3923 333.8144 346.8719 349.8934 373.1907 379.5875 387.1646 406.6222 413.5886 422.6677 423.6626 435.6439 446.6039 452.7416 456.9869 473.8571 491.4825 501.0029 522.6551 548.3063 555.1265 573.4442 615.6814 629.3374 630.2890 653.1862 675.7697 706.2019 723.2085 734.0549 735.4896 745.5254 776.1660 811.3046 833.6823 840.9304 845.3544 847.5896 850.6690 866.7383 871.4998 879.8682 917.8886 931.8813 936.6455 941.5883 957.1722 961.4308 975.4062 998.4242 998.7416 1014.3819 1019.0150 1022.3230 1025.4626 1048.0215 1075.5069 1086.8610 1110.8668 1119.7905 1122.7756 1158.1641 1170.6341 1185.7463 1198.3543 1204.0053 1215.9926 1243.0701 1254.2047 1270.8777 1286.4415 1300.7658 1304.2352 1336.7500 1356.3941 1375.5503 1378.7121 1380.1968 1395.5953 1396.9267 1405.4862 1406.5543 1430.7105 1444.0100 1459.8415 1464.4280 1465.8587 1470.4019 1475.9001 1484.4439 1488.0811 1497.7187 1507.0898 1522.9866 1553.6291 1567.9351 1570.3790 1594.8538 1599.1464 1609.1594 1616.4219 2973.3468 2975.0111 2980.0295 3068.8844 3071.3834 3071.9061 3077.8531 3080.1747 3081.2737 3117.2192 3129.8680 3133.3269 3144.3017 3150.3539 3155.9333 3163.3777 3170.3223 3171.7125 3238.7561 3522.7375 3585.3028 6.1777 3.2575 4.9731 7.5599 5.4181 4.2394 4.4500 5.2835 6.0470 6.0291 5.8895 5.7639 1.5234 6.1145 2.4794 3.0431 1.1047 4.2239 3.9479 4.9703 2.6746 1.4230 3.5352 3.0613 5.0249 3.1789 1.6710 2.7234 4.6481 2.9367 3.7875 4.4372 5.5428 4.8566 7.9643 4.3647 3.1228 10.2547 5.0558 3.1565 5.0415 1.7823 2.0363 3.4796 5.2691 5.5793 7.1578 5.9839 5.5878 6.6630 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